# 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 3.556477725505829*${_u_distance}
variable latticeconst_converted equal 3.556477725505829*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647772550583
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
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 (35.564777 35.564777 35.564777)
  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_JeongLee_2020_PdC__MO_068985622065_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 44984.2287627534    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2287627534/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2287627534/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2287627534/(1*1*${_u_distance})
variable      V0_metal equal 44984.2287627534/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2287627534*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2287627534 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58615.539   -58615.539       -58960       -58960       333.15       333.15    44984.229    44984.229    8178.8871    8178.8871 
    1000   -58240.634   -58240.634   -58588.032   -58588.032    335.98986    335.98986    45367.729    45367.729   -2906.6492   -2906.6492 
Loop time of 242.209 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.280 hours/ns, 4.129 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 241.44     | 241.44     | 241.44     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1566     | 0.1566     | 0.1566     |   0.0 |  0.06
Output  | 6.12e-05   | 6.12e-05   | 6.12e-05   |   0.0 |  0.00
Modify  | 0.53354    | 0.53354    | 0.53354    |   0.0 |  0.22
Other   |            | 0.07525    |            |       |  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:  1.52000e+06 ave    1.52e+06 max    1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 190.00000
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) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58240.634   -58240.634   -58588.032   -58588.032    335.98986    335.98986    45367.729    45367.729   -2906.6492   -2906.6492 
    2000   -58276.244   -58276.244   -58612.185   -58612.185    324.91023    324.91023    45311.937    45311.937    534.92266    534.92266 
Loop time of 231.463 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.373 ns/day, 64.295 hours/ns, 4.320 timesteps/s
63.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 230.88     | 230.88     | 230.88     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10517    | 0.10517    | 0.10517    |   0.0 |  0.05
Output  | 5.74e-05   | 5.74e-05   | 5.74e-05   |   0.0 |  0.00
Modify  | 0.42433    | 0.42433    | 0.42433    |   0.0 |  0.18
Other   |            | 0.05658    |            |       |  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:  1.51961e+06 ave 1.51961e+06 max 1.51961e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519606
Ave neighs/atom = 189.95075
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) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58276.244   -58276.244   -58612.185   -58612.185    324.91023    324.91023    45311.937    45311.937    534.92266    534.92266 
    3000   -58261.263   -58261.263   -58607.001   -58607.001    334.38461    334.38461    45318.348    45318.348    541.61002    541.61002 
Loop time of 224.979 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.384 ns/day, 62.494 hours/ns, 4.445 timesteps/s
65.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 224.44     | 224.44     | 224.44     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091067   | 0.091067   | 0.091067   |   0.0 |  0.04
Output  | 5.39e-05   | 5.39e-05   | 5.39e-05   |   0.0 |  0.00
Modify  | 0.41217    | 0.41217    | 0.41217    |   0.0 |  0.18
Other   |            | 0.03598    |            |       |  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:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519750
Ave neighs/atom = 189.96875
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) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58261.263   -58261.263   -58607.001   -58607.001    334.38461    334.38461    45318.348    45318.348    541.61002    541.61002 
    4000   -58264.441   -58264.441   -58609.873   -58609.873    334.08967    334.08967    45332.215    45332.215    -888.7274    -888.7274 
Loop time of 221.969 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.389 ns/day, 61.658 hours/ns, 4.505 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 221.26     | 221.26     | 221.26     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14499    | 0.14499    | 0.14499    |   0.0 |  0.07
Output  | 6.06e-05   | 6.06e-05   | 6.06e-05   |   0.0 |  0.00
Modify  | 0.50916    | 0.50916    | 0.50916    |   0.0 |  0.23
Other   |            | 0.05642    |            |       |  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:  1.51976e+06 ave 1.51976e+06 max 1.51976e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519760
Ave neighs/atom = 189.97000
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) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58264.441   -58264.441   -58609.873   -58609.873    334.08967    334.08967    45332.215    45332.215    -888.7274    -888.7274 
    5000   -58269.842   -58269.842   -58606.455   -58606.455    325.55965    325.55965    45299.414    45299.414     2190.736     2190.736 
Loop time of 203.222 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.451 hours/ns, 4.921 timesteps/s
72.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.65     | 202.65     | 202.65     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11898    | 0.11898    | 0.11898    |   0.0 |  0.06
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.39746    | 0.39746    | 0.39746    |   0.0 |  0.20
Other   |            | 0.05633    |            |       |  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:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519746
Ave neighs/atom = 189.96825
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 = 332.327055146554, Press = -479.944893226374
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58269.842   -58269.842   -58606.455   -58606.455    325.55965    325.55965    45299.414    45299.414     2190.736     2190.736 
    6000   -58259.022   -58259.022   -58605.632   -58605.632    335.22848    335.22848    45349.425    45349.425    -2325.094    -2325.094 
Loop time of 187.873 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.460 ns/day, 52.187 hours/ns, 5.323 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.31     | 187.31     | 187.31     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10346    | 0.10346    | 0.10346    |   0.0 |  0.06
Output  | 5e-05      | 5e-05      | 5e-05      |   0.0 |  0.00
Modify  | 0.42458    | 0.42458    | 0.42458    |   0.0 |  0.23
Other   |            | 0.03591    |            |       |  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:  1.51971e+06 ave 1.51971e+06 max 1.51971e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519712
Ave neighs/atom = 189.96400
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 = 332.727259597484, Press = 38.6710652464003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58259.022   -58259.022   -58605.632   -58605.632    335.22848    335.22848    45349.425    45349.425    -2325.094    -2325.094 
    7000   -58271.616   -58271.616   -58615.125   -58615.125    332.22869    332.22869    45325.297    45325.297   -755.12618   -755.12618 
Loop time of 206.79 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.418 ns/day, 57.442 hours/ns, 4.836 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    | 206.21     | 206.21     | 206.21     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10587    | 0.10587    | 0.10587    |   0.0 |  0.05
Output  | 4.62e-05   | 4.62e-05   | 4.62e-05   |   0.0 |  0.00
Modify  | 0.42647    | 0.42647    | 0.42647    |   0.0 |  0.21
Other   |            | 0.04644    |            |       |  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:  1.51974e+06 ave 1.51974e+06 max 1.51974e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519738
Ave neighs/atom = 189.96725
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 = 332.958604971869, Press = -70.2980702364791
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58271.616   -58271.616   -58615.125   -58615.125    332.22869    332.22869    45325.297    45325.297   -755.12618   -755.12618 
    8000   -58260.677   -58260.677   -58608.289   -58608.289    336.19796    336.19796    45304.332    45304.332    1835.3052    1835.3052 
Loop time of 245.358 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.352 ns/day, 68.155 hours/ns, 4.076 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 244.72     | 244.72     | 244.72     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10474    | 0.10474    | 0.10474    |   0.0 |  0.04
Output  | 3.86e-05   | 3.86e-05   | 3.86e-05   |   0.0 |  0.00
Modify  | 0.49413    | 0.49413    | 0.49413    |   0.0 |  0.20
Other   |            | 0.03625    |            |       |  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:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519746
Ave neighs/atom = 189.96825
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 = 333.100581853714, Press = 2.94328905871202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58260.677   -58260.677   -58608.289   -58608.289    336.19796    336.19796    45304.332    45304.332    1835.3052    1835.3052 
    9000   -58267.311   -58267.311    -58613.35    -58613.35    334.67654    334.67654    45335.777    45335.777   -1649.3805   -1649.3805 
Loop time of 254.114 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.340 ns/day, 70.587 hours/ns, 3.935 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 253.37     | 253.37     | 253.37     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1452     | 0.1452     | 0.1452     |   0.0 |  0.06
Output  | 4.62e-05   | 4.62e-05   | 4.62e-05   |   0.0 |  0.00
Modify  | 0.54507    | 0.54507    | 0.54507    |   0.0 |  0.21
Other   |            | 0.0565     |            |       |  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:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519752
Ave neighs/atom = 189.96900
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 = 333.004540853556, Press = -9.33272496652007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58267.311   -58267.311    -58613.35    -58613.35    334.67654    334.67654    45335.777    45335.777   -1649.3805   -1649.3805 
   10000   -58268.189   -58268.189   -58609.089   -58609.089    329.70546    329.70546    45313.442    45313.442       772.25       772.25 
Loop time of 254.2 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.340 ns/day, 70.611 hours/ns, 3.934 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 253.3      | 253.3      | 253.3      |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14184    | 0.14184    | 0.14184    |   0.0 |  0.06
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.69631    | 0.69631    | 0.69631    |   0.0 |  0.27
Other   |            | 0.06659    |            |       |  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:  1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519724
Ave neighs/atom = 189.96550
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 = 333.114242866426, Press = -11.0888673399636
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58268.189   -58268.189   -58609.089   -58609.089    329.70546    329.70546    45313.442    45313.442       772.25       772.25 
   11000   -58258.609   -58258.609   -58606.761   -58606.761    336.72051    336.72051    45324.824    45324.824   -107.58554   -107.58554 
Loop time of 252.425 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.342 ns/day, 70.118 hours/ns, 3.962 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 251.79     | 251.79     | 251.79     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14427    | 0.14427    | 0.14427    |   0.0 |  0.06
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.44949    | 0.44949    | 0.44949    |   0.0 |  0.18
Other   |            | 0.0363     |            |       |  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:  1.51977e+06 ave 1.51977e+06 max 1.51977e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519768
Ave neighs/atom = 189.97100
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 = 333.138368247445, Press = -0.375342000366209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58258.609   -58258.609   -58606.761   -58606.761    336.72051    336.72051    45324.824    45324.824   -107.58554   -107.58554 
   12000   -58267.491   -58267.491   -58609.959   -58609.959    331.22169    331.22169    45353.569    45353.569   -3128.4967   -3128.4967 
Loop time of 241.283 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.358 ns/day, 67.023 hours/ns, 4.145 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.63     | 240.63     | 240.63     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084465   | 0.084465   | 0.084465   |   0.0 |  0.04
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.51081    | 0.51081    | 0.51081    |   0.0 |  0.21
Other   |            | 0.05611    |            |       |  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:  1.51973e+06 ave 1.51973e+06 max 1.51973e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519732
Ave neighs/atom = 189.96650
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 = 333.298363314495, Press = -16.3302799061102
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58267.491   -58267.491   -58609.959   -58609.959    331.22169    331.22169    45353.569    45353.569   -3128.4967   -3128.4967 
   13000   -58258.071   -58258.071   -58606.535   -58606.535    337.02171    337.02171    45282.411    45282.411     4138.704     4138.704 
Loop time of 230.525 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.375 ns/day, 64.035 hours/ns, 4.338 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 229.92     | 229.92     | 229.92     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12811    | 0.12811    | 0.12811    |   0.0 |  0.06
Output  | 3.83e-05   | 3.83e-05   | 3.83e-05   |   0.0 |  0.00
Modify  | 0.43634    | 0.43634    | 0.43634    |   0.0 |  0.19
Other   |            | 0.03635    |            |       |  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:  1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519716
Ave neighs/atom = 189.96450
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 = 333.437471540804, Press = -3.2078689863794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58258.071   -58258.071   -58606.535   -58606.535    337.02171    337.02171    45282.411    45282.411     4138.704     4138.704 
   14000   -58260.823   -58260.823   -58608.557   -58608.557    336.31535    336.31535    45341.789    45341.789   -1799.5703   -1799.5703 
Loop time of 220.642 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.392 ns/day, 61.289 hours/ns, 4.532 timesteps/s
66.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 220.05     | 220.05     | 220.05     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085335   | 0.085335   | 0.085335   |   0.0 |  0.04
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.45458    | 0.45458    | 0.45458    |   0.0 |  0.21
Other   |            | 0.05643    |            |       |  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:  1.51976e+06 ave 1.51976e+06 max 1.51976e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519756
Ave neighs/atom = 189.96950
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 = 333.416904322326, Press = -0.122351548186793
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58260.823   -58260.823   -58608.557   -58608.557    336.31535    336.31535    45341.789    45341.789   -1799.5703   -1799.5703 
   15000   -58273.968   -58273.968   -58613.518   -58613.518    328.40002    328.40002    45314.985    45314.985    225.33258    225.33258 
Loop time of 274.252 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.315 ns/day, 76.181 hours/ns, 3.646 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 273.34     | 273.34     | 273.34     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18542    | 0.18542    | 0.18542    |   0.0 |  0.07
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.67006    | 0.67006    | 0.67006    |   0.0 |  0.24
Other   |            | 0.05608    |            |       |  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:  1.51969e+06 ave 1.51969e+06 max 1.51969e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519692
Ave neighs/atom = 189.96150
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 = 333.272296256897, Press = -7.59916779620523
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58273.968   -58273.968   -58613.518   -58613.518    328.40002    328.40002    45314.985    45314.985    225.33258    225.33258 
   16000   -58265.743   -58265.743   -58611.749   -58611.749    334.64469    334.64469    45310.788    45310.788    992.98599    992.98599 
Loop time of 266.989 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.324 ns/day, 74.164 hours/ns, 3.745 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 266.28     | 266.28     | 266.28     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10792    | 0.10792    | 0.10792    |   0.0 |  0.04
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.5445     | 0.5445     | 0.5445     |   0.0 |  0.20
Other   |            | 0.05637    |            |       |  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:  1.51981e+06 ave 1.51981e+06 max 1.51981e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519806
Ave neighs/atom = 189.97575
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 = 333.20611907508, Press = -0.495262053679144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58265.743   -58265.743   -58611.749   -58611.749    334.64469    334.64469    45310.788    45310.788    992.98599    992.98599 
   17000   -58261.093   -58261.093   -58609.568   -58609.568    337.03188    337.03188    45349.292    45349.292   -2638.9969   -2638.9969 
Loop time of 288.805 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.299 ns/day, 80.223 hours/ns, 3.463 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 287.9      | 287.9      | 287.9      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.159      | 0.159      | 0.159      |   0.0 |  0.06
Output  | 3.85e-05   | 3.85e-05   | 3.85e-05   |   0.0 |  0.00
Modify  | 0.64305    | 0.64305    | 0.64305    |   0.0 |  0.22
Other   |            | 0.09887    |            |       |  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:  1.51978e+06 ave 1.51978e+06 max 1.51978e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519782
Ave neighs/atom = 189.97275
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 = 333.081945244334, Press = -4.36988847814147
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58261.093   -58261.093   -58609.568   -58609.568    337.03188    337.03188    45349.292    45349.292   -2638.9969   -2638.9969 
   18000   -58265.511   -58265.511   -58606.886   -58606.886    330.16508    330.16508    45278.604    45278.604    4211.6545    4211.6545 
Loop time of 283.684 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.305 ns/day, 78.801 hours/ns, 3.525 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 282.77     | 282.77     | 282.77     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18561    | 0.18561    | 0.18561    |   0.0 |  0.07
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.65008    | 0.65008    | 0.65008    |   0.0 |  0.23
Other   |            | 0.0767     |            |       |  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:  1.51970e+06 ave  1.5197e+06 max  1.5197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519698
Ave neighs/atom = 189.96225
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 = 333.105361669375, Press = -8.1756756372519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58265.511   -58265.511   -58606.886   -58606.886    330.16508    330.16508    45278.604    45278.604    4211.6545    4211.6545 
   19000    -58266.48    -58266.48    -58607.78    -58607.78    330.09318    330.09318    45326.141    45326.141   -455.44726   -455.44726 
Loop time of 277.244 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.312 ns/day, 77.012 hours/ns, 3.607 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 276.33     | 276.33     | 276.33     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22525    | 0.22525    | 0.22525    |   0.0 |  0.08
Output  | 4.96e-05   | 4.96e-05   | 4.96e-05   |   0.0 |  0.00
Modify  | 0.63596    | 0.63596    | 0.63596    |   0.0 |  0.23
Other   |            | 0.05723    |            |       |  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:  1.51977e+06 ave 1.51977e+06 max 1.51977e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519768
Ave neighs/atom = 189.97100
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 = 333.222397668364, Press = 4.96828367884029
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -58266.48    -58266.48    -58607.78    -58607.78    330.09318    330.09318    45326.141    45326.141   -455.44726   -455.44726 
   20000   -58262.346   -58262.346   -58609.651   -58609.651    335.89997    335.89997    45338.628    45338.628   -1618.6075   -1618.6075 
Loop time of 283.223 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.305 ns/day, 78.673 hours/ns, 3.531 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 282.57     | 282.57     | 282.57     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083502   | 0.083502   | 0.083502   |   0.0 |  0.03
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.51091    | 0.51091    | 0.51091    |   0.0 |  0.18
Other   |            | 0.05602    |            |       |  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:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519746
Ave neighs/atom = 189.96825
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 = 333.276127525849, Press = -5.86693645486666
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58262.346   -58262.346   -58609.651   -58609.651    335.89997    335.89997    45338.628    45338.628   -1618.6075   -1618.6075 
   21000   -58270.775   -58270.775   -58611.042   -58611.042    329.09384    329.09384    45296.854    45296.854    2278.9738    2278.9738 
Loop time of 269.673 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.320 ns/day, 74.909 hours/ns, 3.708 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 269.02     | 269.02     | 269.02     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084306   | 0.084306   | 0.084306   |   0.0 |  0.03
Output  | 7.43e-05   | 7.43e-05   | 7.43e-05   |   0.0 |  0.00
Modify  | 0.53066    | 0.53066    | 0.53066    |   0.0 |  0.20
Other   |            | 0.03634    |            |       |  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:  1.51973e+06 ave 1.51973e+06 max 1.51973e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519734
Ave neighs/atom = 189.96675
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 = 333.301990207956, Press = -0.673052627521401
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58270.775   -58270.775   -58611.042   -58611.042    329.09384    329.09384    45296.854    45296.854    2278.9738    2278.9738 
   22000   -58265.445   -58265.445   -58609.972   -58609.972    333.21368    333.21368    45346.112    45346.112   -2359.3459   -2359.3459 
Loop time of 264.283 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.327 ns/day, 73.412 hours/ns, 3.784 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 263.67     | 263.67     | 263.67     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10658    | 0.10658    | 0.10658    |   0.0 |  0.04
Output  | 4.75e-05   | 4.75e-05   | 4.75e-05   |   0.0 |  0.00
Modify  | 0.46847    | 0.46847    | 0.46847    |   0.0 |  0.18
Other   |            | 0.03614    |            |       |  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:  1.51979e+06 ave 1.51979e+06 max 1.51979e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519786
Ave neighs/atom = 189.97325
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 = 333.275345154018, Press = -1.20524397908564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58265.445   -58265.445   -58609.972   -58609.972    333.21368    333.21368    45346.112    45346.112   -2359.3459   -2359.3459 
   23000   -58264.365   -58264.365   -58607.277   -58607.277    331.65246    331.65246    45307.019    45307.019    1513.7796    1513.7796 
Loop time of 255.624 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.338 ns/day, 71.007 hours/ns, 3.912 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    | 254.99     | 254.99     | 254.99     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12887    | 0.12887    | 0.12887    |   0.0 |  0.05
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.47119    | 0.47119    | 0.47119    |   0.0 |  0.18
Other   |            | 0.03664    |            |       |  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:  1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519724
Ave neighs/atom = 189.96550
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 = 333.178711726249, Press = -5.86793238290689
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58264.365   -58264.365   -58607.277   -58607.277    331.65246    331.65246    45307.019    45307.019    1513.7796    1513.7796 
   24000   -58271.311   -58271.311    -58613.95    -58613.95    331.38752    331.38752    45299.445    45299.445    1799.6608    1799.6608 
Loop time of 262.64 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.329 ns/day, 72.955 hours/ns, 3.808 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.83     | 261.83     | 261.83     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.125      | 0.125      | 0.125      |   0.0 |  0.05
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.61772    | 0.61772    | 0.61772    |   0.0 |  0.24
Other   |            | 0.06627    |            |       |  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:  1.51977e+06 ave 1.51977e+06 max 1.51977e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519772
Ave neighs/atom = 189.97150
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 = 333.131052547144, Press = 6.78348380533892
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58271.311   -58271.311    -58613.95    -58613.95    331.38752    331.38752    45299.445    45299.445    1799.6608    1799.6608 
   25000   -58265.886   -58265.886   -58604.834   -58604.834    327.81727    327.81727    45353.983    45353.983   -2895.5985   -2895.5985 
Loop time of 255.387 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.338 ns/day, 70.941 hours/ns, 3.916 timesteps/s
57.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 254.51     | 254.51     | 254.51     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15023    | 0.15023    | 0.15023    |   0.0 |  0.06
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.69028    | 0.69028    | 0.69028    |   0.0 |  0.27
Other   |            | 0.03628    |            |       |  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:  1.51979e+06 ave 1.51979e+06 max 1.51979e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519794
Ave neighs/atom = 189.97425
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 = 333.122338377488, Press = -4.47702121528471
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58265.886   -58265.886   -58604.834   -58604.834    327.81727    327.81727    45353.983    45353.983   -2895.5985   -2895.5985 
   26000   -58254.741   -58254.741   -58607.091   -58607.091    340.77934    340.77934    45307.976    45307.976    1693.6203    1693.6203 
Loop time of 256.522 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.337 ns/day, 71.256 hours/ns, 3.898 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.84     | 255.84     | 255.84     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1618     | 0.1618     | 0.1618     |   0.0 |  0.06
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.42789    | 0.42789    | 0.42789    |   0.0 |  0.17
Other   |            | 0.08781    |            |       |  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:  1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519716
Ave neighs/atom = 189.96450
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 = 333.155504315748, Press = -1.62644264661119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58254.741   -58254.741   -58607.091   -58607.091    340.77934    340.77934    45307.976    45307.976    1693.6203    1693.6203 
   27000   -58266.697   -58266.697   -58612.031   -58612.031     333.9943     333.9943    45330.828    45330.828   -1070.9251   -1070.9251 
Loop time of 256.855 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.336 ns/day, 71.349 hours/ns, 3.893 timesteps/s
57.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256.07     | 256.07     | 256.07     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1443     | 0.1443     | 0.1443     |   0.0 |  0.06
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.57392    | 0.57392    | 0.57392    |   0.0 |  0.22
Other   |            | 0.06326    |            |       |  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:  1.51981e+06 ave 1.51981e+06 max 1.51981e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519808
Ave neighs/atom = 189.97600
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
45321.6574166447

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0