# 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 3.324999988079071*${_u_distance}
variable latticeconst_converted equal 3.324999988079071*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.32499998807907
Lattice spacing in x,y,z = 3.3250000 3.3250000 3.3250000
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 (33.250000 33.250000 33.250000)
  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_NouranianTschoppGwaltney_2014_CH__MO_354152387712_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 36759.95272962    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36759.95272962/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36759.95272962/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36759.95272962/(1*1*${_u_distance})
variable      V0_metal equal 36759.95272962/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36759.95272962*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36759.95272962 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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58698.255   -58698.255       -58960       -58960       253.15       253.15    36759.953    36759.953    7605.4638    7605.4638 
    1000   -58428.577   -58428.577    -58699.38    -58699.38    261.91112    261.91112    37277.858    37277.858    1397.7911    1397.7911 
Loop time of 54.0075 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.600 ns/day, 15.002 hours/ns, 18.516 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.604     | 53.604     | 53.604     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072325   | 0.072325   | 0.072325   |   0.0 |  0.13
Output  | 5.53e-05   | 5.53e-05   | 5.53e-05   |   0.0 |  0.00
Modify  | 0.29715    | 0.29715    | 0.29715    |   0.0 |  0.55
Other   |            | 0.03446    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:      976000.0 ave      976000 max      976000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976000
Ave neighs/atom = 122.00000
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) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58428.577   -58428.577    -58699.38    -58699.38    261.91112    261.91112    37277.858    37277.858    1397.7911    1397.7911 
    2000   -58450.898   -58450.898   -58707.108   -58707.108    247.79741    247.79741    37265.287    37265.287    1339.4846    1339.4846 
Loop time of 51.1319 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.690 ns/day, 14.203 hours/ns, 19.557 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.741     | 50.741     | 50.741     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064971   | 0.064971   | 0.064971   |   0.0 |  0.13
Output  | 5.43e-05   | 5.43e-05   | 5.43e-05   |   0.0 |  0.00
Modify  | 0.2926     | 0.2926     | 0.2926     |   0.0 |  0.57
Other   |            | 0.03351    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9436.00 ave        9436 max        9436 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:      925966.0 ave      925966 max      925966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925966
Ave neighs/atom = 115.74575
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) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58450.898   -58450.898   -58707.108   -58707.108    247.79741    247.79741    37265.287    37265.287    1339.4846    1339.4846 
    3000   -58445.905   -58445.905   -58704.844   -58704.844    250.43571    250.43571    37265.272    37265.272    939.08952    939.08952 
Loop time of 52.3586 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.650 ns/day, 14.544 hours/ns, 19.099 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.962     | 51.962     | 51.962     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066983   | 0.066983   | 0.066983   |   0.0 |  0.13
Output  | 5.26e-05   | 5.26e-05   | 5.26e-05   |   0.0 |  0.00
Modify  | 0.29567    | 0.29567    | 0.29567    |   0.0 |  0.56
Other   |            | 0.03412    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9462.00 ave        9462 max        9462 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:      925948.0 ave      925948 max      925948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925948
Ave neighs/atom = 115.74350
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) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58445.905   -58445.905   -58704.844   -58704.844    250.43571    250.43571    37265.272    37265.272    939.08952    939.08952 
    4000   -58440.689   -58440.689   -58705.882   -58705.882    256.48506    256.48506    37261.656    37261.656    1473.3413    1473.3413 
Loop time of 51.6002 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.674 ns/day, 14.333 hours/ns, 19.380 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.205     | 51.205     | 51.205     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065753   | 0.065753   | 0.065753   |   0.0 |  0.13
Output  | 6.04e-05   | 6.04e-05   | 6.04e-05   |   0.0 |  0.00
Modify  | 0.29554    | 0.29554    | 0.29554    |   0.0 |  0.57
Other   |            | 0.0337     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9500.00 ave        9500 max        9500 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:      926760.0 ave      926760 max      926760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926760
Ave neighs/atom = 115.84500
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) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58440.689   -58440.689   -58705.882   -58705.882    256.48506    256.48506    37261.656    37261.656    1473.3413    1473.3413 
    5000   -58450.562   -58450.562   -58711.143   -58711.143     252.0248     252.0248    37244.774    37244.774    2352.5167    2352.5167 
Loop time of 52.1623 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.656 ns/day, 14.490 hours/ns, 19.171 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.764     | 51.764     | 51.764     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066335   | 0.066335   | 0.066335   |   0.0 |  0.13
Output  | 3.89e-05   | 3.89e-05   | 3.89e-05   |   0.0 |  0.00
Modify  | 0.29749    | 0.29749    | 0.29749    |   0.0 |  0.57
Other   |            | 0.03407    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9482.00 ave        9482 max        9482 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:      927502.0 ave      927502 max      927502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927502
Ave neighs/atom = 115.93775
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 = 250.216771400074, Press = -463.333029471344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58450.562   -58450.562   -58711.143   -58711.143     252.0248     252.0248    37244.774    37244.774    2352.5167    2352.5167 
    6000   -58440.677   -58440.677   -58701.989   -58701.989    252.73165    252.73165    37245.746    37245.746    3521.3251    3521.3251 
Loop time of 53.7846 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.606 ns/day, 14.940 hours/ns, 18.593 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.369     | 53.369     | 53.369     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069341   | 0.069341   | 0.069341   |   0.0 |  0.13
Output  | 5.33e-05   | 5.33e-05   | 5.33e-05   |   0.0 |  0.00
Modify  | 0.31093    | 0.31093    | 0.31093    |   0.0 |  0.58
Other   |            | 0.0354     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9495.00 ave        9495 max        9495 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:      928338.0 ave      928338 max      928338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 928338
Ave neighs/atom = 116.04225
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 = 252.987501556873, Press = -31.239250387749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58440.677   -58440.677   -58701.989   -58701.989    252.73165    252.73165    37245.746    37245.746    3521.3251    3521.3251 
    7000   -58446.756   -58446.756    -58708.19    -58708.19    252.84997    252.84997    37243.618    37243.618    2729.7748    2729.7748 
Loop time of 51.7087 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.671 ns/day, 14.364 hours/ns, 19.339 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.308     | 51.308     | 51.308     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065132   | 0.065132   | 0.065132   |   0.0 |  0.13
Output  | 3.82e-05   | 3.82e-05   | 3.82e-05   |   0.0 |  0.00
Modify  | 0.30209    | 0.30209    | 0.30209    |   0.0 |  0.58
Other   |            | 0.0338     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9422.00 ave        9422 max        9422 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:      927552.0 ave      927552 max      927552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927552
Ave neighs/atom = 115.94400
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 = 252.901206361651, Press = 6.47240095263866
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58446.756   -58446.756    -58708.19    -58708.19    252.84997    252.84997    37243.618    37243.618    2729.7748    2729.7748 
    8000   -58446.083   -58446.083    -58704.58    -58704.58    250.00942    250.00942    37251.648    37251.648    2643.1313    2643.1313 
Loop time of 51.785 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.668 ns/day, 14.385 hours/ns, 19.311 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.385     | 51.385     | 51.385     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065684   | 0.065684   | 0.065684   |   0.0 |  0.13
Output  | 3.83e-05   | 3.83e-05   | 3.83e-05   |   0.0 |  0.00
Modify  | 0.30081    | 0.30081    | 0.30081    |   0.0 |  0.58
Other   |            | 0.03343    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9487.00 ave        9487 max        9487 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:      927832.0 ave      927832 max      927832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927832
Ave neighs/atom = 115.97900
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 = 253.111083773137, Press = 11.8421665182763
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58446.083   -58446.083    -58704.58    -58704.58    250.00942    250.00942    37251.648    37251.648    2643.1313    2643.1313 
    9000   -58442.298   -58442.298   -58706.982   -58706.982    255.99202    255.99202    37271.189    37271.189    75.056718    75.056718 
Loop time of 50.3492 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.716 ns/day, 13.986 hours/ns, 19.861 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.956     | 49.956     | 49.956     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064558   | 0.064558   | 0.064558   |   0.0 |  0.13
Output  | 4.68e-05   | 4.68e-05   | 4.68e-05   |   0.0 |  0.00
Modify  | 0.29553    | 0.29553    | 0.29553    |   0.0 |  0.59
Other   |            | 0.03257    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9484.00 ave        9484 max        9484 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:      927128.0 ave      927128 max      927128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927128
Ave neighs/atom = 115.89100
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 = 253.056573298203, Press = 5.41674858956501
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58442.298   -58442.298   -58706.982   -58706.982    255.99202    255.99202    37271.189    37271.189    75.056718    75.056718 
   10000   -58449.181   -58449.181   -58709.525   -58709.525    251.79456    251.79456    37274.184    37274.184   -22.108961   -22.108961 
Loop time of 50.1874 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.722 ns/day, 13.941 hours/ns, 19.925 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.782     | 49.782     | 49.782     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078368   | 0.078368   | 0.078368   |   0.0 |  0.16
Output  | 4.6e-05    | 4.6e-05    | 4.6e-05    |   0.0 |  0.00
Modify  | 0.295      | 0.295      | 0.295      |   0.0 |  0.59
Other   |            | 0.0323     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9470.00 ave        9470 max        9470 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:      926998.0 ave      926998 max      926998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926998
Ave neighs/atom = 115.87475
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 = 253.057380578765, Press = -1.39585437381266
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58449.181   -58449.181   -58709.525   -58709.525    251.79456    251.79456    37274.184    37274.184   -22.108961   -22.108961 
   11000    -58440.74    -58440.74   -58703.807   -58703.807      254.429      254.429    37286.132    37286.132   -973.95597   -973.95597 
Loop time of 75.3361 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.147 ns/day, 20.927 hours/ns, 13.274 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.822     | 74.822     | 74.822     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10359    | 0.10359    | 0.10359    |   0.0 |  0.14
Output  | 3.94e-05   | 3.94e-05   | 3.94e-05   |   0.0 |  0.00
Modify  | 0.37394    | 0.37394    | 0.37394    |   0.0 |  0.50
Other   |            | 0.03688    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9465.00 ave        9465 max        9465 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:      927058.0 ave      927058 max      927058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927058
Ave neighs/atom = 115.88225
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 = 253.042448989518, Press = -4.84811567129508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -58440.74    -58440.74   -58703.807   -58703.807      254.429      254.429    37286.132    37286.132   -973.95597   -973.95597 
   12000   -58444.228   -58444.228   -58705.201   -58705.201    252.40382    252.40382    37297.725    37297.725   -1956.7764   -1956.7764 
Loop time of 65.4636 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.320 ns/day, 18.184 hours/ns, 15.276 timesteps/s
90.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.029     | 65.029     | 65.029     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070391   | 0.070391   | 0.070391   |   0.0 |  0.11
Output  | 4.74e-05   | 4.74e-05   | 4.74e-05   |   0.0 |  0.00
Modify  | 0.32798    | 0.32798    | 0.32798    |   0.0 |  0.50
Other   |            | 0.03623    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9452.00 ave        9452 max        9452 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:      926586.0 ave      926586 max      926586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926586
Ave neighs/atom = 115.82325
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 = 252.968526976296, Press = -3.57571183297589
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58444.228   -58444.228   -58705.201   -58705.201    252.40382    252.40382    37297.725    37297.725   -1956.7764   -1956.7764 
   13000   -58448.077   -58448.077    -58708.14    -58708.14    251.52304    251.52304    37301.783    37301.783   -2690.3296   -2690.3296 
Loop time of 62.8003 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.376 ns/day, 17.445 hours/ns, 15.923 timesteps/s
92.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.372     | 62.372     | 62.372     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069007   | 0.069007   | 0.069007   |   0.0 |  0.11
Output  | 5.44e-05   | 5.44e-05   | 5.44e-05   |   0.0 |  0.00
Modify  | 0.32359    | 0.32359    | 0.32359    |   0.0 |  0.52
Other   |            | 0.03599    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9441.00 ave        9441 max        9441 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:      925518.0 ave      925518 max      925518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925518
Ave neighs/atom = 115.68975
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 = 252.912830073315, Press = -6.5155357465734
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58448.077   -58448.077    -58708.14    -58708.14    251.52304    251.52304    37301.783    37301.783   -2690.3296   -2690.3296 
   14000    -58442.98    -58442.98   -58703.002   -58703.002    251.48395    251.48395    37308.735    37308.735   -2784.1355   -2784.1355 
Loop time of 91.3401 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.946 ns/day, 25.372 hours/ns, 10.948 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    | 90.449     | 90.449     | 90.449     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099693   | 0.099693   | 0.099693   |   0.0 |  0.11
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.69412    | 0.69412    | 0.69412    |   0.0 |  0.76
Other   |            | 0.0968     |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9408.00 ave        9408 max        9408 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:      926134.0 ave      926134 max      926134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926134
Ave neighs/atom = 115.76675
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 = 252.897799613138, Press = -8.58928581993355
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -58442.98    -58442.98   -58703.002   -58703.002    251.48395    251.48395    37308.735    37308.735   -2784.1355   -2784.1355 
   15000   -58449.255   -58449.255   -58709.301   -58709.301    251.50654    251.50654    37296.589    37296.589   -2501.1012   -2501.1012 
Loop time of 115.019 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.751 ns/day, 31.950 hours/ns, 8.694 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.31     | 114.31     | 114.31     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10658    | 0.10658    | 0.10658    |   0.0 |  0.09
Output  | 6.47e-05   | 6.47e-05   | 6.47e-05   |   0.0 |  0.00
Modify  | 0.56151    | 0.56151    | 0.56151    |   0.0 |  0.49
Other   |            | 0.0359     |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9406.00 ave        9406 max        9406 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:      925434.0 ave      925434 max      925434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925434
Ave neighs/atom = 115.67925
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 = 252.890679867849, Press = -11.8343656412641
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58449.255   -58449.255   -58709.301   -58709.301    251.50654    251.50654    37296.589    37296.589   -2501.1012   -2501.1012 
   16000   -58441.998   -58441.998    -58707.05    -58707.05    256.34828    256.34828    37288.615    37288.615   -1319.1801   -1319.1801 
Loop time of 110.867 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.779 ns/day, 30.796 hours/ns, 9.020 timesteps/s
52.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.97     | 109.97     | 109.97     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18976    | 0.18976    | 0.18976    |   0.0 |  0.17
Output  | 3.85e-05   | 3.85e-05   | 3.85e-05   |   0.0 |  0.00
Modify  | 0.63514    | 0.63514    | 0.63514    |   0.0 |  0.57
Other   |            | 0.07651    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9475.00 ave        9475 max        9475 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:      926560.0 ave      926560 max      926560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926560
Ave neighs/atom = 115.82000
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 = 252.875388962738, Press = -7.24450901023883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58441.998   -58441.998    -58707.05    -58707.05    256.34828    256.34828    37288.615    37288.615   -1319.1801   -1319.1801 
   17000   -58452.039   -58452.039   -58710.783   -58710.783    250.24736    250.24736    37269.589    37269.589    -381.9287    -381.9287 
Loop time of 108.809 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.794 ns/day, 30.225 hours/ns, 9.190 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108        | 108        | 108        |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10643    | 0.10643    | 0.10643    |   0.0 |  0.10
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.6316     | 0.6316     | 0.6316     |   0.0 |  0.58
Other   |            | 0.07505    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9434.00 ave        9434 max        9434 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:      926248.0 ave      926248 max      926248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926248
Ave neighs/atom = 115.78100
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 = 252.813298243917, Press = -5.47794447206056
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58452.039   -58452.039   -58710.783   -58710.783    250.24736    250.24736    37269.589    37269.589    -381.9287    -381.9287 
   18000   -58446.624   -58446.624   -58707.261   -58707.261    252.07764    252.07764    37270.786    37270.786    421.67402    421.67402 
Loop time of 109.932 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.786 ns/day, 30.537 hours/ns, 9.097 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.06     | 109.06     | 109.06     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14591    | 0.14591    | 0.14591    |   0.0 |  0.13
Output  | 4.61e-05   | 4.61e-05   | 4.61e-05   |   0.0 |  0.00
Modify  | 0.63397    | 0.63397    | 0.63397    |   0.0 |  0.58
Other   |            | 0.09531    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9390.00 ave        9390 max        9390 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:      927486.0 ave      927486 max      927486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927486
Ave neighs/atom = 115.93575
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 = 252.806659193278, Press = -4.11167771312182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58446.624   -58446.624   -58707.261   -58707.261    252.07764    252.07764    37270.786    37270.786    421.67402    421.67402 
   19000   -58440.787   -58440.787   -58702.544   -58702.544    253.16217    253.16217    37262.432    37262.432    1780.1659    1780.1659 
Loop time of 105.265 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.821 ns/day, 29.240 hours/ns, 9.500 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    | 104.49     | 104.49     | 104.49     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1061     | 0.1061     | 0.1061     |   0.0 |  0.10
Output  | 4.07e-05   | 4.07e-05   | 4.07e-05   |   0.0 |  0.00
Modify  | 0.63768    | 0.63768    | 0.63768    |   0.0 |  0.61
Other   |            | 0.0355     |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9447.00 ave        9447 max        9447 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:      926730.0 ave      926730 max      926730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926730
Ave neighs/atom = 115.84125
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 = 252.783089284691, Press = -3.3859136188468
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58440.787   -58440.787   -58702.544   -58702.544    253.16217    253.16217    37262.432    37262.432    1780.1659    1780.1659 
   20000   -58444.225   -58444.225   -58707.358   -58707.358    254.49259    254.49259    37236.689    37236.689    3640.1213    3640.1213 
Loop time of 114.052 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.758 ns/day, 31.681 hours/ns, 8.768 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    | 113.27     | 113.27     | 113.27     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12708    | 0.12708    | 0.12708    |   0.0 |  0.11
Output  | 4.9e-05    | 4.9e-05    | 4.9e-05    |   0.0 |  0.00
Modify  | 0.60415    | 0.60415    | 0.60415    |   0.0 |  0.53
Other   |            | 0.05535    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9494.00 ave        9494 max        9494 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:      926476.0 ave      926476 max      926476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926476
Ave neighs/atom = 115.80950
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 = 252.833393624045, Press = -1.01075178743028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58444.225   -58444.225   -58707.358   -58707.358    254.49259    254.49259    37236.689    37236.689    3640.1213    3640.1213 
   21000   -58446.956   -58446.956   -58709.139   -58709.139     253.5738     253.5738    37235.866    37235.866    3282.3584    3282.3584 
Loop time of 105.916 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.816 ns/day, 29.421 hours/ns, 9.441 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.21     | 105.21     | 105.21     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13724    | 0.13724    | 0.13724    |   0.0 |  0.13
Output  | 7.76e-05   | 7.76e-05   | 7.76e-05   |   0.0 |  0.00
Modify  | 0.49115    | 0.49115    | 0.49115    |   0.0 |  0.46
Other   |            | 0.0754     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9527.00 ave        9527 max        9527 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:      928072.0 ave      928072 max      928072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 928072
Ave neighs/atom = 116.00900
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 = 252.927401843019, Press = 0.637603866827084
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58446.956   -58446.956   -58709.139   -58709.139     253.5738     253.5738    37235.866    37235.866    3282.3584    3282.3584 
   22000   -58440.553   -58440.553   -58705.896   -58705.896     256.6299     256.6299    37269.229    37269.229    511.99575    511.99575 
Loop time of 110.235 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.784 ns/day, 30.621 hours/ns, 9.072 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.46     | 109.46     | 109.46     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088294   | 0.088294   | 0.088294   |   0.0 |  0.08
Output  | 4.79e-05   | 4.79e-05   | 4.79e-05   |   0.0 |  0.00
Modify  | 0.58441    | 0.58441    | 0.58441    |   0.0 |  0.53
Other   |            | 0.1034     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9491.00 ave        9491 max        9491 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:      928660.0 ave      928660 max      928660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 928660
Ave neighs/atom = 116.08250
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 = 252.981690053034, Press = 0.330626430473575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58440.553   -58440.553   -58705.896   -58705.896     256.6299     256.6299    37269.229    37269.229    511.99575    511.99575 
   23000   -58444.164   -58444.164   -58705.841   -58705.841    253.08442    253.08442    37273.651    37273.651    334.84154    334.84154 
Loop time of 106.465 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.812 ns/day, 29.574 hours/ns, 9.393 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    | 105.6      | 105.6      | 105.6      |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10633    | 0.10633    | 0.10633    |   0.0 |  0.10
Output  | 5.42e-05   | 5.42e-05   | 5.42e-05   |   0.0 |  0.00
Modify  | 0.67899    | 0.67899    | 0.67899    |   0.0 |  0.64
Other   |            | 0.08187    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9465.00 ave        9465 max        9465 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:      926834.0 ave      926834 max      926834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926834
Ave neighs/atom = 115.85425
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
37274.3872838758

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0