# 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 5.428877472877502*${_u_distance}
variable latticeconst_converted equal 5.428877472877502*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.4288774728775
Lattice spacing in x,y,z = 5.4288775 5.4288775 5.4288775
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 (54.288775 54.288775 54.288775)
  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 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si
#=== BEGIN kim_interactions ==================================
pair_style kim Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_004
pair_coeff * * Si
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160003.734725217    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160003.734725217/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160003.734725217/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160003.734725217/(1*1*${_u_distance})
variable      V0_metal equal 160003.734725217/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160003.734725217*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160003.734725217 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 22 22 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36765.572   -36765.572   -37027.317   -37027.317       253.15       253.15    160003.73    160003.73    1747.2951    1747.2951 
    1000   -36480.434   -36480.434   -36750.683   -36750.683    261.37527    261.37527    160943.87    160943.87   -777.10484   -777.10484 
Loop time of 65.9263 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.311 ns/day, 18.313 hours/ns, 15.168 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.071     | 65.071     | 65.071     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10748    | 0.10748    | 0.10748    |   0.0 |  0.16
Output  | 4.82e-05   | 4.82e-05   | 4.82e-05   |   0.0 |  0.00
Modify  | 0.69691    | 0.69691    | 0.69691    |   0.0 |  1.06
Other   |            | 0.0509     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36480.434   -36480.434   -36750.683   -36750.683    261.37527    261.37527    160943.87    160943.87   -777.10484   -777.10484 
    2000    -36507.58    -36507.58   -36771.103   -36771.103    254.86918    254.86918    160649.51    160649.51    818.52518    818.52518 
Loop time of 59.7456 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.446 ns/day, 16.596 hours/ns, 16.738 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.826     | 58.826     | 58.826     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11935    | 0.11935    | 0.11935    |   0.0 |  0.20
Output  | 5.21e-05   | 5.21e-05   | 5.21e-05   |   0.0 |  0.00
Modify  | 0.72557    | 0.72557    | 0.72557    |   0.0 |  1.21
Other   |            | 0.07481    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -36507.58    -36507.58   -36771.103   -36771.103    254.86918    254.86918    160649.51    160649.51    818.52518    818.52518 
    3000    -36495.86    -36495.86   -36765.634   -36765.634    260.91498    260.91498    160838.94    160838.94   -175.74884   -175.74884 
Loop time of 60.6098 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.426 ns/day, 16.836 hours/ns, 16.499 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.987     | 59.987     | 59.987     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058597   | 0.058597   | 0.058597   |   0.0 |  0.10
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.49395    | 0.49395    | 0.49395    |   0.0 |  0.81
Other   |            | 0.07058    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -36495.86    -36495.86   -36765.634   -36765.634    260.91498    260.91498    160838.94    160838.94   -175.74884   -175.74884 
    4000   -36501.879   -36501.879   -36763.984   -36763.984    253.49817    253.49817    160755.21    160755.21    45.162603    45.162603 
Loop time of 62.849 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.375 ns/day, 17.458 hours/ns, 15.911 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.046     | 62.046     | 62.046     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078297   | 0.078297   | 0.078297   |   0.0 |  0.12
Output  | 5.42e-05   | 5.42e-05   | 5.42e-05   |   0.0 |  0.00
Modify  | 0.68886    | 0.68886    | 0.68886    |   0.0 |  1.10
Other   |            | 0.036      |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36501.879   -36501.879   -36763.984   -36763.984    253.49817    253.49817    160755.21    160755.21    45.162603    45.162603 
    5000   -36501.565   -36501.565   -36758.771   -36758.771    248.76033    248.76033    160801.79    160801.79   -181.22985   -181.22985 
Loop time of 63.3738 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.363 ns/day, 17.604 hours/ns, 15.779 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.675     | 62.675     | 62.675     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071403   | 0.071403   | 0.071403   |   0.0 |  0.11
Output  | 4.4e-05    | 4.4e-05    | 4.4e-05    |   0.0 |  0.00
Modify  | 0.5172     | 0.5172     | 0.5172     |   0.0 |  0.82
Other   |            | 0.1105     |            |       |  0.17

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 252.636662031736, Press = -58.0907460766207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36501.565   -36501.565   -36758.771   -36758.771    248.76033    248.76033    160801.79    160801.79   -181.22985   -181.22985 
    6000   -36496.467   -36496.467   -36758.185   -36758.185    253.12465    253.12465    160737.71    160737.71    277.62999    277.62999 
Loop time of 62.8558 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.375 ns/day, 17.460 hours/ns, 15.909 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.824     | 61.824     | 61.824     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09867    | 0.09867    | 0.09867    |   0.0 |  0.16
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.86487    | 0.86487    | 0.86487    |   0.0 |  1.38
Other   |            | 0.06858    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 252.739141407494, Press = 16.9320242093205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36496.467   -36496.467   -36758.185   -36758.185    253.12465    253.12465    160737.71    160737.71    277.62999    277.62999 
    7000   -36503.017   -36503.017    -36757.13    -36757.13    245.76819    245.76819    160820.69    160820.69   -255.74369   -255.74369 
Loop time of 61.752 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.399 ns/day, 17.153 hours/ns, 16.194 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.998     | 60.998     | 60.998     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059826   | 0.059826   | 0.059826   |   0.0 |  0.10
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.62346    | 0.62346    | 0.62346    |   0.0 |  1.01
Other   |            | 0.07097    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 253.067011436689, Press = -11.6382891234827
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36503.017   -36503.017    -36757.13    -36757.13    245.76819    245.76819    160820.69    160820.69   -255.74369   -255.74369 
    8000   -36495.683   -36495.683   -36757.895   -36757.895    253.60166    253.60166    160743.21    160743.21    306.87973    306.87973 
Loop time of 62.2611 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.388 ns/day, 17.295 hours/ns, 16.061 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.494     | 61.494     | 61.494     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078505   | 0.078505   | 0.078505   |   0.0 |  0.13
Output  | 4.43e-05   | 4.43e-05   | 4.43e-05   |   0.0 |  0.00
Modify  | 0.61858    | 0.61858    | 0.61858    |   0.0 |  0.99
Other   |            | 0.07039    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 253.030608268361, Press = 4.72120185129229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36495.683   -36495.683   -36757.895   -36757.895    253.60166    253.60166    160743.21    160743.21    306.87973    306.87973 
    9000   -36503.092   -36503.092   -36760.011   -36760.011    248.48198    248.48198    160761.04    160761.04    56.601702    56.601702 
Loop time of 62.187 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.389 ns/day, 17.274 hours/ns, 16.081 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.332     | 61.332     | 61.332     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09868    | 0.09868    | 0.09868    |   0.0 |  0.16
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.7055     | 0.7055     | 0.7055     |   0.0 |  1.13
Other   |            | 0.05031    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 253.056076097662, Press = -1.67811575081985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36503.092   -36503.092   -36760.011   -36760.011    248.48198    248.48198    160761.04    160761.04    56.601702    56.601702 
   10000    -36498.97    -36498.97   -36763.616   -36763.616    255.95607    255.95607    160778.02    160778.02     26.95302     26.95302 
Loop time of 59.2143 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.459 ns/day, 16.448 hours/ns, 16.888 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.48      | 58.48      | 58.48      |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0584     | 0.0584     | 0.0584     |   0.0 |  0.10
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.62537    | 0.62537    | 0.62537    |   0.0 |  1.06
Other   |            | 0.0503     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 253.131531257621, Press = 1.82213022316692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -36498.97    -36498.97   -36763.616   -36763.616    255.95607    255.95607    160778.02    160778.02     26.95302     26.95302 
   11000   -36496.873   -36496.873   -36765.429   -36765.429    259.73781    259.73781    160724.05    160724.05    368.06536    368.06536 
Loop time of 58.3123 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.482 ns/day, 16.198 hours/ns, 17.149 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.569     | 57.569     | 57.569     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11855    | 0.11855    | 0.11855    |   0.0 |  0.20
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.57468    | 0.57468    | 0.57468    |   0.0 |  0.99
Other   |            | 0.05014    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 253.164067014385, Press = -2.04923234048923
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36496.873   -36496.873   -36765.429   -36765.429    259.73781    259.73781    160724.05    160724.05    368.06536    368.06536 
   12000   -36500.027   -36500.027   -36763.453   -36763.453    254.77602    254.77602    160799.68    160799.68   -60.037685   -60.037685 
Loop time of 58.5297 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.476 ns/day, 16.258 hours/ns, 17.085 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.697     | 57.697     | 57.697     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098177   | 0.098177   | 0.098177   |   0.0 |  0.17
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.62383    | 0.62383    | 0.62383    |   0.0 |  1.07
Other   |            | 0.1103     |            |       |  0.19

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 253.353263470174, Press = 1.96002534510955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36500.027   -36500.027   -36763.453   -36763.453    254.77602    254.77602    160799.68    160799.68   -60.037685   -60.037685 
   13000   -36497.269   -36497.269   -36766.225   -36766.225    260.12425    260.12425    160734.58    160734.58    332.70815    332.70815 
Loop time of 59.4751 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.453 ns/day, 16.521 hours/ns, 16.814 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.739     | 58.739     | 58.739     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078041   | 0.078041   | 0.078041   |   0.0 |  0.13
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.50533    | 0.50533    | 0.50533    |   0.0 |  0.85
Other   |            | 0.1529     |            |       |  0.26

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 253.315439838373, Press = -2.19461533852096
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36497.269   -36497.269   -36766.225   -36766.225    260.12425    260.12425    160734.58    160734.58    332.70815    332.70815 
   14000    -36499.85    -36499.85   -36760.498   -36760.498    252.08854    252.08854    160850.36    160850.36   -402.03428   -402.03428 
Loop time of 58.9301 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.466 ns/day, 16.369 hours/ns, 16.969 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.977     | 57.977     | 57.977     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13822    | 0.13822    | 0.13822    |   0.0 |  0.23
Output  | 4.09e-05   | 4.09e-05   | 4.09e-05   |   0.0 |  0.00
Modify  | 0.7848     | 0.7848     | 0.7848     |   0.0 |  1.33
Other   |            | 0.03025    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 253.245494307745, Press = 1.02478711394996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -36499.85    -36499.85   -36760.498   -36760.498    252.08854    252.08854    160850.36    160850.36   -402.03428   -402.03428 
   15000   -36495.827   -36495.827   -36761.055   -36761.055    256.51895    256.51895    160722.73    160722.73    377.52702    377.52702 
Loop time of 53.8009 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.606 ns/day, 14.945 hours/ns, 18.587 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.087     | 53.087     | 53.087     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078182   | 0.078182   | 0.078182   |   0.0 |  0.15
Output  | 4.5e-05    | 4.5e-05    | 4.5e-05    |   0.0 |  0.00
Modify  | 0.58484    | 0.58484    | 0.58484    |   0.0 |  1.09
Other   |            | 0.05039    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 253.177412147355, Press = -1.19802208479215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36495.827   -36495.827   -36761.055   -36761.055    256.51895    256.51895    160722.73    160722.73    377.52702    377.52702 
   16000   -36503.119   -36503.119   -36767.928   -36767.928    256.11348    256.11348     160851.7     160851.7   -477.60672   -477.60672 
Loop time of 53.4624 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.616 ns/day, 14.851 hours/ns, 18.705 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.834     | 52.834     | 52.834     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062195   | 0.062195   | 0.062195   |   0.0 |  0.12
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.53297    | 0.53297    | 0.53297    |   0.0 |  1.00
Other   |            | 0.03321    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 253.1366513768, Press = 0.36812178634082
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36503.119   -36503.119   -36767.928   -36767.928    256.11348    256.11348     160851.7     160851.7   -477.60672   -477.60672 
   17000   -36495.604   -36495.604   -36763.759   -36763.759    259.34977    259.34977     160768.9     160768.9    64.038017    64.038017 
Loop time of 58.7915 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.470 ns/day, 16.331 hours/ns, 17.009 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.091     | 58.091     | 58.091     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038045   | 0.038045   | 0.038045   |   0.0 |  0.06
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.61178    | 0.61178    | 0.61178    |   0.0 |  1.04
Other   |            | 0.0505     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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 = 253.168948221259, Press = -0.585603197583731
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36495.604   -36495.604   -36763.759   -36763.759    259.34977    259.34977     160768.9     160768.9    64.038017    64.038017 
   18000   -36501.936   -36501.936    -36759.94    -36759.94    249.53152    249.53152    160793.42    160793.42   -60.321944   -60.321944 
Loop time of 58.6069 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.474 ns/day, 16.280 hours/ns, 17.063 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.839     | 57.839     | 57.839     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038425   | 0.038425   | 0.038425   |   0.0 |  0.07
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.66897    | 0.66897    | 0.66897    |   0.0 |  1.14
Other   |            | 0.06063    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4995.00 ave        4995 max        4995 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28.000000
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
160782.704596548

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0