# 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 3.5577528923749933*${_u_distance}
variable latticeconst_converted equal 3.5577528923749933*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55775289237499
Lattice spacing in x,y,z = 3.5577529 3.5577529 3.5577529
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 (35.577529 35.577529 35.577529)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.002 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 Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_003
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 45032.6330876461    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45032.6330876461/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45032.6330876461/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45032.6330876461/(1*1*${_u_distance})
variable      V0_metal equal 45032.6330876461/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45032.6330876461*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45032.6330876461 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58303.305   -58303.305   -58585.729   -58585.729       273.15       273.15    45032.633    45032.633     6698.673     6698.673 
    1000   -57995.955   -57995.955   -58274.589   -58274.589    269.48364    269.48364    45217.862    45217.862   -2570.8057   -2570.8057 
Loop time of 65.4913 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.319 ns/day, 18.192 hours/ns, 15.269 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.12      | 65.12      | 65.12      |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05734    | 0.05734    | 0.05734    |   0.0 |  0.09
Output  | 5.33e-05   | 5.33e-05   | 5.33e-05   |   0.0 |  0.00
Modify  | 0.28363    | 0.28363    | 0.28363    |   0.0 |  0.43
Other   |            | 0.03022    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -57995.955   -57995.955   -58274.589   -58274.589    269.48364    269.48364    45217.862    45217.862   -2570.8057   -2570.8057 
    2000   -58024.898   -58024.898   -58295.452   -58295.452    261.67004    261.67004    45186.419    45186.419    191.61333    191.61333 
Loop time of 66.7435 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.295 ns/day, 18.540 hours/ns, 14.983 timesteps/s
88.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.293     | 66.293     | 66.293     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05858    | 0.05858    | 0.05858    |   0.0 |  0.09
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.35968    | 0.35968    | 0.35968    |   0.0 |  0.54
Other   |            | 0.03213    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8869.00 ave        8869 max        8869 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:      922556.0 ave      922556 max      922556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 922556
Ave neighs/atom = 115.31950
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) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58024.898   -58024.898   -58295.452   -58295.452    261.67004    261.67004    45186.419    45186.419    191.61333    191.61333 
    3000   -58013.132   -58013.132   -58299.939   -58299.939    277.38839    277.38839    45174.036    45174.036    551.26198    551.26198 
Loop time of 65.8881 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.311 ns/day, 18.302 hours/ns, 15.177 timesteps/s
90.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.406     | 65.406     | 65.406     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058267   | 0.058267   | 0.058267   |   0.0 |  0.09
Output  | 5.42e-05   | 5.42e-05   | 5.42e-05   |   0.0 |  0.00
Modify  | 0.37111    | 0.37111    | 0.37111    |   0.0 |  0.56
Other   |            | 0.05236    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8844.00 ave        8844 max        8844 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:      925254.0 ave      925254 max      925254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925254
Ave neighs/atom = 115.65675
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) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58013.132   -58013.132   -58299.939   -58299.939    277.38839    277.38839    45174.036    45174.036    551.26198    551.26198 
    4000   -58015.323   -58015.323   -58301.126   -58301.126    276.41734    276.41734    45206.554    45206.554   -1984.8898   -1984.8898 
Loop time of 69.8544 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.237 ns/day, 19.404 hours/ns, 14.315 timesteps/s
85.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.416     | 69.416     | 69.416     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079959   | 0.079959   | 0.079959   |   0.0 |  0.11
Output  | 5.29e-05   | 5.29e-05   | 5.29e-05   |   0.0 |  0.00
Modify  | 0.32575    | 0.32575    | 0.32575    |   0.0 |  0.47
Other   |            | 0.03269    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8857.00 ave        8857 max        8857 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:      925286.0 ave      925286 max      925286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925286
Ave neighs/atom = 115.66075
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) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58015.323   -58015.323   -58301.126   -58301.126    276.41734    276.41734    45206.554    45206.554   -1984.8898   -1984.8898 
    5000   -58019.901   -58019.901   -58302.694   -58302.694    273.50673    273.50673    45166.283    45166.283    1911.5634    1911.5634 
Loop time of 65.2454 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.324 ns/day, 18.124 hours/ns, 15.327 timesteps/s
91.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.773     | 64.773     | 64.773     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058678   | 0.058678   | 0.058678   |   0.0 |  0.09
Output  | 4.4e-05    | 4.4e-05    | 4.4e-05    |   0.0 |  0.00
Modify  | 0.38106    | 0.38106    | 0.38106    |   0.0 |  0.58
Other   |            | 0.0325     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8852.00 ave        8852 max        8852 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:      925016.0 ave      925016 max      925016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925016
Ave neighs/atom = 115.62700
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 = 272.680003822892, Press = -966.248825503592
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58019.901   -58019.901   -58302.694   -58302.694    273.50673    273.50673    45166.283    45166.283    1911.5634    1911.5634 
    6000   -58010.973   -58010.973   -58302.355   -58302.355    281.81426    281.81426    45185.843    45185.843    906.64779    906.64779 
Loop time of 65.9976 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.309 ns/day, 18.333 hours/ns, 15.152 timesteps/s
90.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.556     | 65.556     | 65.556     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079093   | 0.079093   | 0.079093   |   0.0 |  0.12
Output  | 4.33e-05   | 4.33e-05   | 4.33e-05   |   0.0 |  0.00
Modify  | 0.32934    | 0.32934    | 0.32934    |   0.0 |  0.50
Other   |            | 0.03268    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8817.00 ave        8817 max        8817 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:      926174.0 ave      926174 max      926174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926174
Ave neighs/atom = 115.77175
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 = 272.814498846894, Press = 62.7254265164969
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58010.973   -58010.973   -58302.355   -58302.355    281.81426    281.81426    45185.843    45185.843    906.64779    906.64779 
    7000   -58021.213   -58021.213    -58296.29    -58296.29    266.04434    266.04434     45207.89     45207.89   -2385.2855   -2385.2855 
Loop time of 69.1853 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.249 ns/day, 19.218 hours/ns, 14.454 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.749     | 68.749     | 68.749     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058523   | 0.058523   | 0.058523   |   0.0 |  0.08
Output  | 4.32e-05   | 4.32e-05   | 4.32e-05   |   0.0 |  0.00
Modify  | 0.34573    | 0.34573    | 0.34573    |   0.0 |  0.50
Other   |            | 0.0324     |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8827.00 ave        8827 max        8827 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:      926594.0 ave      926594 max      926594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926594
Ave neighs/atom = 115.82425
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 = 272.98887749151, Press = -46.5853987312943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58021.213   -58021.213    -58296.29    -58296.29    266.04434    266.04434     45207.89     45207.89   -2385.2855   -2385.2855 
    8000    -58012.55    -58012.55   -58310.256   -58310.256    287.93043    287.93043    45172.399    45172.399    2316.0592    2316.0592 
Loop time of 127.455 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.678 ns/day, 35.404 hours/ns, 7.846 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    | 126.74     | 126.74     | 126.74     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11045    | 0.11045    | 0.11045    |   0.0 |  0.09
Output  | 4.41e-05   | 4.41e-05   | 4.41e-05   |   0.0 |  0.00
Modify  | 0.56727    | 0.56727    | 0.56727    |   0.0 |  0.45
Other   |            | 0.03333    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8855.00 ave        8855 max        8855 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:      923502.0 ave      923502 max      923502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923502
Ave neighs/atom = 115.43775
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 = 273.123877288382, Press = -13.8833096159247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -58012.55    -58012.55   -58310.256   -58310.256    287.93043    287.93043    45172.399    45172.399    2316.0592    2316.0592 
    9000   -58017.672   -58017.672   -58293.841   -58293.841     267.1001     267.1001    45202.688    45202.688   -2019.2653   -2019.2653 
Loop time of 125.702 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.687 ns/day, 34.917 hours/ns, 7.955 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.72     | 124.72     | 124.72     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16071    | 0.16071    | 0.16071    |   0.0 |  0.13
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.72825    | 0.72825    | 0.72825    |   0.0 |  0.58
Other   |            | 0.09295    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8814.00 ave        8814 max        8814 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:      928374.0 ave      928374 max      928374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 928374
Ave neighs/atom = 116.04675
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 = 273.031328538204, Press = -7.85592913093212
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58017.672   -58017.672   -58293.841   -58293.841     267.1001     267.1001    45202.688    45202.688   -2019.2653   -2019.2653 
   10000   -58018.725   -58018.725   -58300.153   -58300.153    272.18671    272.18671    45185.536    45185.536    616.25209    616.25209 
Loop time of 125.457 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.689 ns/day, 34.849 hours/ns, 7.971 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.63     | 124.63     | 124.63     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14502    | 0.14502    | 0.14502    |   0.0 |  0.12
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.61412    | 0.61412    | 0.61412    |   0.0 |  0.49
Other   |            | 0.06263    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8822.00 ave        8822 max        8822 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:      923276.0 ave      923276 max      923276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923276
Ave neighs/atom = 115.40950
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 = 273.124222749104, Press = -21.6940219111915
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58018.725   -58018.725   -58300.153   -58300.153    272.18671    272.18671    45185.536    45185.536    616.25209    616.25209 
   11000   -58012.037   -58012.037   -58294.207   -58294.207    272.90445    272.90445    45158.897    45158.897    2840.7848    2840.7848 
Loop time of 123.637 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.699 ns/day, 34.344 hours/ns, 8.088 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    | 122.88     | 122.88     | 122.88     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13027    | 0.13027    | 0.13027    |   0.0 |  0.11
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.57084    | 0.57084    | 0.57084    |   0.0 |  0.46
Other   |            | 0.05258    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8774.00 ave        8774 max        8774 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:      926504.0 ave      926504 max      926504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926504
Ave neighs/atom = 115.81300
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 = 273.026681770858, Press = 4.55627732235716
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58012.037   -58012.037   -58294.207   -58294.207    272.90445    272.90445    45158.897    45158.897    2840.7848    2840.7848 
   12000   -58018.671   -58018.671   -58300.332   -58300.332    272.41146    272.41146    45245.032    45245.032     -5892.22     -5892.22 
Loop time of 122.137 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.707 ns/day, 33.927 hours/ns, 8.188 timesteps/s
48.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.27     | 121.27     | 121.27     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12008    | 0.12008    | 0.12008    |   0.0 |  0.10
Output  | 4.4e-05    | 4.4e-05    | 4.4e-05    |   0.0 |  0.00
Modify  | 0.65304    | 0.65304    | 0.65304    |   0.0 |  0.53
Other   |            | 0.09262    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8873.00 ave        8873 max        8873 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:      925906.0 ave      925906 max      925906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925906
Ave neighs/atom = 115.73825
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 = 272.982067097089, Press = -9.92784052073993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58018.671   -58018.671   -58300.332   -58300.332    272.41146    272.41146    45245.032    45245.032     -5892.22     -5892.22 
   13000   -58012.946   -58012.946   -58299.304   -58299.304    276.95493    276.95493    45174.268    45174.268    1384.9688    1384.9688 
Loop time of 119.279 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.724 ns/day, 33.133 hours/ns, 8.384 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.46     | 118.46     | 118.46     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10165    | 0.10165    | 0.10165    |   0.0 |  0.09
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.66826    | 0.66826    | 0.66826    |   0.0 |  0.56
Other   |            | 0.05346    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8823.00 ave        8823 max        8823 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:      923034.0 ave      923034 max      923034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923034
Ave neighs/atom = 115.37925
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 = 272.901099839123, Press = -9.14765422362122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58012.946   -58012.946   -58299.304   -58299.304    276.95493    276.95493    45174.268    45174.268    1384.9688    1384.9688 
   14000   -58026.327   -58026.327   -58310.961   -58310.961    275.28775    275.28775    45182.767    45182.767     255.4779     255.4779 
Loop time of 107.589 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.803 ns/day, 29.886 hours/ns, 9.295 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.93     | 106.93     | 106.93     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11962    | 0.11962    | 0.11962    |   0.0 |  0.11
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.46006    | 0.46006    | 0.46006    |   0.0 |  0.43
Other   |            | 0.07714    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8823.00 ave        8823 max        8823 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:      926428.0 ave      926428 max      926428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926428
Ave neighs/atom = 115.80350
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 = 272.827807535897, Press = -2.36346126330304
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58026.327   -58026.327   -58310.961   -58310.961    275.28775    275.28775    45182.767    45182.767     255.4779     255.4779 
   15000   -58014.748   -58014.748   -58296.022   -58296.022    272.03759    272.03759    45198.996    45198.996   -1361.1515   -1361.1515 
Loop time of 118.529 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.729 ns/day, 32.925 hours/ns, 8.437 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    | 117.86     | 117.86     | 117.86     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10955    | 0.10955    | 0.10955    |   0.0 |  0.09
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.50632    | 0.50632    | 0.50632    |   0.0 |  0.43
Other   |            | 0.05277    |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8810.00 ave        8810 max        8810 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:      927476.0 ave      927476 max      927476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927476
Ave neighs/atom = 115.93450
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 = 272.815900507654, Press = -8.42162702081771
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58014.748   -58014.748   -58296.022   -58296.022    272.03759    272.03759    45198.996    45198.996   -1361.1515   -1361.1515 
   16000   -58015.909   -58015.909   -58301.379   -58301.379    276.09641    276.09641    45156.845    45156.845    3245.0329    3245.0329 
Loop time of 106.621 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.810 ns/day, 29.617 hours/ns, 9.379 timesteps/s
55.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.91     | 105.91     | 105.91     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18957    | 0.18957    | 0.18957    |   0.0 |  0.18
Output  | 5.98e-05   | 5.98e-05   | 5.98e-05   |   0.0 |  0.00
Modify  | 0.46515    | 0.46515    | 0.46515    |   0.0 |  0.44
Other   |            | 0.05257    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8821.00 ave        8821 max        8821 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:      924466.0 ave      924466 max      924466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 924466
Ave neighs/atom = 115.55825
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 = 272.818609108497, Press = -3.69165903262488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58015.909   -58015.909   -58301.379   -58301.379    276.09641    276.09641    45156.845    45156.845    3245.0329    3245.0329 
   17000   -58016.796   -58016.796   -58296.833   -58296.833    270.84134    270.84134    45223.663    45223.663    -4040.203    -4040.203 
Loop time of 94.242 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.917 ns/day, 26.178 hours/ns, 10.611 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.644     | 93.644     | 93.644     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099328   | 0.099328   | 0.099328   |   0.0 |  0.11
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.46568    | 0.46568    | 0.46568    |   0.0 |  0.49
Other   |            | 0.03266    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8813.00 ave        8813 max        8813 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:      926698.0 ave      926698 max      926698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926698
Ave neighs/atom = 115.83725
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 = 272.851693731848, Press = 0.278761985656836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58016.796   -58016.796   -58296.833   -58296.833    270.84134    270.84134    45223.663    45223.663    -4040.203    -4040.203 
   18000   -58015.766   -58015.766   -58305.404   -58305.404    280.12719    280.12719    45183.174    45183.174    643.61125    643.61125 
Loop time of 103.261 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.837 ns/day, 28.684 hours/ns, 9.684 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.57     | 102.57     | 102.57     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11941    | 0.11941    | 0.11941    |   0.0 |  0.12
Output  | 4.52e-05   | 4.52e-05   | 4.52e-05   |   0.0 |  0.00
Modify  | 0.47616    | 0.47616    | 0.47616    |   0.0 |  0.46
Other   |            | 0.09251    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8862.00 ave        8862 max        8862 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:      923010.0 ave      923010 max      923010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923010
Ave neighs/atom = 115.37625
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 = 272.849710933592, Press = -8.57306063800756
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58015.766   -58015.766   -58305.404   -58305.404    280.12719    280.12719    45183.174    45183.174    643.61125    643.61125 
   19000   -58020.401   -58020.401   -58301.996   -58301.996    272.34852    272.34852    45175.685    45175.685    833.73521    833.73521 
Loop time of 105.667 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.818 ns/day, 29.352 hours/ns, 9.464 timesteps/s
56.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.87     | 104.87     | 104.87     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079901   | 0.079901   | 0.079901   |   0.0 |  0.08
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.68493    | 0.68493    | 0.68493    |   0.0 |  0.65
Other   |            | 0.03276    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8834.00 ave        8834 max        8834 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:      927068.0 ave      927068 max      927068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927068
Ave neighs/atom = 115.88350
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 = 272.856244544625, Press = -0.336987238347855
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58020.401   -58020.401   -58301.996   -58301.996    272.34852    272.34852    45175.685    45175.685    833.73521    833.73521 
   20000   -58013.864   -58013.864   -58301.423   -58301.423     278.1161     278.1161    45209.988    45209.988   -2086.8654   -2086.8654 
Loop time of 106.466 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.812 ns/day, 29.574 hours/ns, 9.393 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.79     | 105.79     | 105.79     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10088    | 0.10088    | 0.10088    |   0.0 |  0.09
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.50521    | 0.50521    | 0.50521    |   0.0 |  0.47
Other   |            | 0.07319    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8774.00 ave        8774 max        8774 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:      926234.0 ave      926234 max      926234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926234
Ave neighs/atom = 115.77925
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 = 272.926109794634, Press = -4.62620067145808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58013.864   -58013.864   -58301.423   -58301.423     278.1161     278.1161    45209.988    45209.988   -2086.8654   -2086.8654 
   21000   -58018.312   -58018.312   -58299.513   -58299.513    271.96711    271.96711        45163        45163    2579.8903    2579.8903 
Loop time of 103.606 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.834 ns/day, 28.780 hours/ns, 9.652 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    | 102.98     | 102.98     | 102.98     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11993    | 0.11993    | 0.11993    |   0.0 |  0.12
Output  | 7.56e-05   | 7.56e-05   | 7.56e-05   |   0.0 |  0.00
Modify  | 0.45618    | 0.45618    | 0.45618    |   0.0 |  0.44
Other   |            | 0.05276    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8802.00 ave        8802 max        8802 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:      925172.0 ave      925172 max      925172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925172
Ave neighs/atom = 115.64650
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 = 272.929597490891, Press = -4.40792861619574
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58018.312   -58018.312   -58299.513   -58299.513    271.96711    271.96711        45163        45163    2579.8903    2579.8903 
   22000   -58019.373   -58019.373   -58302.915   -58302.915    274.23123    274.23123    45203.609    45203.609   -1764.5188   -1764.5188 
Loop time of 97.8282 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.883 ns/day, 27.175 hours/ns, 10.222 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.18      | 97.18      | 97.18      |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05967    | 0.05967    | 0.05967    |   0.0 |  0.06
Output  | 4.55e-05   | 4.55e-05   | 4.55e-05   |   0.0 |  0.00
Modify  | 0.51602    | 0.51602    | 0.51602    |   0.0 |  0.53
Other   |            | 0.07278    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8855.00 ave        8855 max        8855 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:      926622.0 ave      926622 max      926622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926622
Ave neighs/atom = 115.82775
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 = 272.956333015852, Press = 1.378218802068
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58019.373   -58019.373   -58302.915   -58302.915    274.23123    274.23123    45203.609    45203.609   -1764.5188   -1764.5188 
   23000   -58014.276   -58014.276   -58297.831   -58297.831     274.2437     274.2437    45201.799    45201.799   -1576.1616   -1576.1616 
Loop time of 106.445 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.812 ns/day, 29.568 hours/ns, 9.395 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    | 105.81     | 105.81     | 105.81     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079265   | 0.079265   | 0.079265   |   0.0 |  0.07
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.50626    | 0.50626    | 0.50626    |   0.0 |  0.48
Other   |            | 0.05263    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8781.00 ave        8781 max        8781 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:      925292.0 ave      925292 max      925292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925292
Ave neighs/atom = 115.66150
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 = 272.98758823266, Press = -8.1537539184507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58014.276   -58014.276   -58297.831   -58297.831     274.2437     274.2437    45201.799    45201.799   -1576.1616   -1576.1616 
   24000   -58013.063   -58013.063   -58297.583   -58297.583    275.17734    275.17734    45164.202    45164.202    2531.2326    2531.2326 
Loop time of 94.5178 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.914 ns/day, 26.255 hours/ns, 10.580 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.919     | 93.919     | 93.919     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079886   | 0.079886   | 0.079886   |   0.0 |  0.08
Output  | 4.37e-05   | 4.37e-05   | 4.37e-05   |   0.0 |  0.00
Modify  | 0.48594    | 0.48594    | 0.48594    |   0.0 |  0.51
Other   |            | 0.0325     |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8862.00 ave        8862 max        8862 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:      924832.0 ave      924832 max      924832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 924832
Ave neighs/atom = 115.60400
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
45187.8286077441

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0