# 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 3.153576523065567*${_u_distance}
variable latticeconst_converted equal 3.153576523065567*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.15357652306557
Lattice spacing in x,y,z = 3.15358 3.15358 3.15358
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.5358 31.5358 31.5358)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000620842 secs

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

kim_interactions W
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_W__MO_646516726498_004
pair_coeff * * W 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31362.4600759414    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31362.4600759414/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31362.4600759414/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31362.4600759414/(1*1*${_u_distance})
variable      V0_metal equal 31362.4600759414/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31362.4600759414*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31362.4600759414 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 = 12.0478
  ghost atom cutoff = 12.0478
  binsize = 6.0239, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.0478
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.041 | 7.041 | 7.041 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17582.205   -17582.205   -17647.617   -17647.617       253.15       253.15     31362.46     31362.46    2227.7984    2227.7984 
    1000   -17515.752   -17515.752   -17583.245   -17583.245    261.20586    261.20586    31495.971    31495.971   -3232.0767   -3232.0767 
Loop time of 37.0896 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.329 ns/day, 10.303 hours/ns, 26.962 timesteps/s
73.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.83      | 36.83      | 36.83      |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09709    | 0.09709    | 0.09709    |   0.0 |  0.26
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.14421    | 0.14421    | 0.14421    |   0.0 |  0.39
Other   |            | 0.01798    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  916000 ave 916000 max 916000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916000
Ave neighs/atom = 458
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) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17515.752   -17515.752   -17583.245   -17583.245    261.20586    261.20586    31495.971    31495.971   -3232.0767   -3232.0767 
    2000   -17517.238   -17517.238   -17582.433   -17582.433    252.31194    252.31194    31431.125    31431.125    3465.3066    3465.3066 
Loop time of 36.0714 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.395 ns/day, 10.020 hours/ns, 27.723 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.757     | 35.757     | 35.757     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13487    | 0.13487    | 0.13487    |   0.0 |  0.37
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.15946    | 0.15946    | 0.15946    |   0.0 |  0.44
Other   |            | 0.02028    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  942412 ave 942412 max 942412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942412
Ave neighs/atom = 471.206
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) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17517.238   -17517.238   -17582.433   -17582.433    252.31194    252.31194    31431.125    31431.125    3465.3066    3465.3066 
    3000   -17517.266   -17517.266   -17582.743   -17582.743    253.40012    253.40012    31489.406    31489.406   -2648.9315   -2648.9315 
Loop time of 35.227 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.453 ns/day, 9.785 hours/ns, 28.387 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.96      | 34.96      | 34.96      |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10634    | 0.10634    | 0.10634    |   0.0 |  0.30
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.14335    | 0.14335    | 0.14335    |   0.0 |  0.41
Other   |            | 0.01764    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  941426 ave 941426 max 941426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941426
Ave neighs/atom = 470.713
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) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17517.266   -17517.266   -17582.743   -17582.743    253.40012    253.40012    31489.406    31489.406   -2648.9315   -2648.9315 
    4000   -17514.945   -17514.945   -17581.076   -17581.076    255.93411    255.93411    31454.008    31454.008    1238.2603    1238.2603 
Loop time of 41.0881 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.103 ns/day, 11.413 hours/ns, 24.338 timesteps/s
67.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.772     | 40.772     | 40.772     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12478    | 0.12478    | 0.12478    |   0.0 |  0.30
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.15589    | 0.15589    | 0.15589    |   0.0 |  0.38
Other   |            | 0.03493    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  938882 ave 938882 max 938882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 938882
Ave neighs/atom = 469.441
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) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17514.945   -17514.945   -17581.076   -17581.076    255.93411    255.93411    31454.008    31454.008    1238.2603    1238.2603 
    5000    -17518.18    -17518.18   -17582.654   -17582.654    249.52176    249.52176    31464.114    31464.114   -7.9473875   -7.9473875 
Loop time of 35.2334 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.452 ns/day, 9.787 hours/ns, 28.382 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.987     | 34.987     | 34.987     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084595   | 0.084595   | 0.084595   |   0.0 |  0.24
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.143      | 0.143      | 0.143      |   0.0 |  0.41
Other   |            | 0.01838    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  940174 ave 940174 max 940174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940174
Ave neighs/atom = 470.087
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 = 250.84179709449, Press = 0.759086955417551
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -17518.18    -17518.18   -17582.654   -17582.654    249.52176    249.52176    31464.114    31464.114   -7.9473875   -7.9473875 
    6000   -17516.796   -17516.796   -17581.425   -17581.425    250.12052    250.12052    31459.051    31459.051    690.13106    690.13106 
Loop time of 36.7029 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.354 ns/day, 10.195 hours/ns, 27.246 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.432     | 36.432     | 36.432     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070504   | 0.070504   | 0.070504   |   0.0 |  0.19
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.17004    | 0.17004    | 0.17004    |   0.0 |  0.46
Other   |            | 0.03066    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  941022 ave 941022 max 941022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941022
Ave neighs/atom = 470.511
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 = 253.677936497948, Press = -0.0344705135087688
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17516.796   -17516.796   -17581.425   -17581.425    250.12052    250.12052    31459.051    31459.051    690.13106    690.13106 
    7000   -17516.523   -17516.523   -17579.517   -17579.517    243.79243    243.79243    31487.535    31487.535   -2114.7176   -2114.7176 
Loop time of 40.8111 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.117 ns/day, 11.336 hours/ns, 24.503 timesteps/s
67.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.481     | 40.481     | 40.481     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089082   | 0.089082   | 0.089082   |   0.0 |  0.22
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.22367    | 0.22367    | 0.22367    |   0.0 |  0.55
Other   |            | 0.01782    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  942166 ave 942166 max 942166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942166
Ave neighs/atom = 471.083
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 = 252.481420102012, Press = 10.3858058884024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17516.523   -17516.523   -17579.517   -17579.517    243.79243    243.79243    31487.535    31487.535   -2114.7176   -2114.7176 
    8000   -17517.447   -17517.447    -17582.58    -17582.58    252.07271    252.07271    31416.266    31416.266     5023.712     5023.712 
Loop time of 37.2022 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.322 ns/day, 10.334 hours/ns, 26.880 timesteps/s
73.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.956     | 36.956     | 36.956     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09123    | 0.09123    | 0.09123    |   0.0 |  0.25
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.13742    | 0.13742    | 0.13742    |   0.0 |  0.37
Other   |            | 0.01752    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  940278 ave 940278 max 940278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940278
Ave neighs/atom = 470.139
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 = 253.158734150141, Press = 8.2470972650177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17517.447   -17517.447    -17582.58    -17582.58    252.07271    252.07271    31416.266    31416.266     5023.712     5023.712 
    9000   -17515.391   -17515.391   -17580.687   -17580.687    252.70235    252.70235    31493.402    31493.402   -2756.2007   -2756.2007 
Loop time of 40.2215 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.148 ns/day, 11.173 hours/ns, 24.862 timesteps/s
69.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.909     | 39.909     | 39.909     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12311    | 0.12311    | 0.12311    |   0.0 |  0.31
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15159    | 0.15159    | 0.15159    |   0.0 |  0.38
Other   |            | 0.03805    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  942712 ave 942712 max 942712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942712
Ave neighs/atom = 471.356
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 = 253.285960648596, Press = -6.46664717245558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17515.391   -17515.391   -17580.687   -17580.687    252.70235    252.70235    31493.402    31493.402   -2756.2007   -2756.2007 
   10000   -17517.438   -17517.438   -17583.482   -17583.482    255.59782    255.59782     31455.83     31455.83    776.96105    776.96105 
Loop time of 39.2602 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.201 ns/day, 10.906 hours/ns, 25.471 timesteps/s
70.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.934     | 38.934     | 38.934     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083522   | 0.083522   | 0.083522   |   0.0 |  0.21
Output  | 0.00014997 | 0.00014997 | 0.00014997 |   0.0 |  0.00
Modify  | 0.20251    | 0.20251    | 0.20251    |   0.0 |  0.52
Other   |            | 0.03996    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  939938 ave 939938 max 939938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939938
Ave neighs/atom = 469.969
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 = 253.453990116067, Press = 5.81086592142579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17517.438   -17517.438   -17583.482   -17583.482    255.59782    255.59782     31455.83     31455.83    776.96105    776.96105 
   11000   -17515.932   -17515.932   -17581.692   -17581.692     254.4989     254.4989     31471.54     31471.54   -641.34074   -641.34074 
Loop time of 38.5238 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.243 ns/day, 10.701 hours/ns, 25.958 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.232     | 38.232     | 38.232     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084264   | 0.084264   | 0.084264   |   0.0 |  0.22
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.17687    | 0.17687    | 0.17687    |   0.0 |  0.46
Other   |            | 0.03083    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  939366 ave 939366 max 939366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939366
Ave neighs/atom = 469.683
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 = 253.384762579614, Press = -1.31820919336083
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17515.932   -17515.932   -17581.692   -17581.692     254.4989     254.4989     31471.54     31471.54   -641.34074   -641.34074 
   12000   -17518.872   -17518.872   -17584.643   -17584.643    254.53826    254.53826    31458.213    31458.213    377.93333    377.93333 
Loop time of 40.5077 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.133 ns/day, 11.252 hours/ns, 24.687 timesteps/s
68.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.244     | 40.244     | 40.244     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089353   | 0.089353   | 0.089353   |   0.0 |  0.22
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.137      | 0.137      | 0.137      |   0.0 |  0.34
Other   |            | 0.03715    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  940922 ave 940922 max 940922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940922
Ave neighs/atom = 470.461
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 = 253.088008751613, Press = 1.37305350131918
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17518.872   -17518.872   -17584.643   -17584.643    254.53826    254.53826    31458.213    31458.213    377.93333    377.93333 
   13000   -17515.496   -17515.496   -17581.079   -17581.079    253.81176    253.81176    31462.253    31462.253    468.04273    468.04273 
Loop time of 39.1693 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.206 ns/day, 10.880 hours/ns, 25.530 timesteps/s
70.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.899     | 38.899     | 38.899     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070925   | 0.070925   | 0.070925   |   0.0 |  0.18
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.16785    | 0.16785    | 0.16785    |   0.0 |  0.43
Other   |            | 0.0311     |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  938544 ave 938544 max 938544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 938544
Ave neighs/atom = 469.272
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 = 252.858196577361, Press = -0.225424343867427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17515.496   -17515.496   -17581.079   -17581.079    253.81176    253.81176    31462.253    31462.253    468.04273    468.04273 
   14000   -17518.194   -17518.194   -17581.964   -17581.964    246.79688    246.79688    31476.274    31476.274   -1218.7921   -1218.7921 
Loop time of 39.8654 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.167 ns/day, 11.074 hours/ns, 25.084 timesteps/s
70.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.551     | 39.551     | 39.551     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10147    | 0.10147    | 0.10147    |   0.0 |  0.25
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.19328    | 0.19328    | 0.19328    |   0.0 |  0.48
Other   |            | 0.01961    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  942650 ave 942650 max 942650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942650
Ave neighs/atom = 471.325
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 = 252.944395765648, Press = 1.03089767575414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17518.194   -17518.194   -17581.964   -17581.964    246.79688    246.79688    31476.274    31476.274   -1218.7921   -1218.7921 
   15000   -17516.095   -17516.095    -17580.12    -17580.12     247.7851     247.7851    31443.037    31443.037    2565.1811    2565.1811 
Loop time of 38.2385 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.260 ns/day, 10.622 hours/ns, 26.152 timesteps/s
72.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.939     | 37.939     | 37.939     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099868   | 0.099868   | 0.099868   |   0.0 |  0.26
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.18058    | 0.18058    | 0.18058    |   0.0 |  0.47
Other   |            | 0.0186     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  938212 ave 938212 max 938212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 938212
Ave neighs/atom = 469.106
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 = 253.092180070001, Press = 4.01023148038805
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17516.095   -17516.095    -17580.12    -17580.12     247.7851     247.7851    31443.037    31443.037    2565.1811    2565.1811 
   16000   -17515.864   -17515.864   -17581.915   -17581.915    255.62611    255.62611    31471.727    31471.727   -696.14221   -696.14221 
Loop time of 40.1054 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.154 ns/day, 11.140 hours/ns, 24.934 timesteps/s
69.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.813     | 39.813     | 39.813     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13983    | 0.13983    | 0.13983    |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.13431    | 0.13431    | 0.13431    |   0.0 |  0.33
Other   |            | 0.0178     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  944002 ave 944002 max 944002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944002
Ave neighs/atom = 472.001
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 = 253.242844350548, Press = -5.12668798023068
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17515.864   -17515.864   -17581.915   -17581.915    255.62611    255.62611    31471.727    31471.727   -696.14221   -696.14221 
   17000   -17518.946   -17518.946   -17582.981   -17582.981    247.82131    247.82131    31474.595    31474.595   -1167.0269   -1167.0269 
Loop time of 35.4311 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.439 ns/day, 9.842 hours/ns, 28.224 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.159     | 35.159     | 35.159     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10977    | 0.10977    | 0.10977    |   0.0 |  0.31
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.14457    | 0.14457    | 0.14457    |   0.0 |  0.41
Other   |            | 0.01771    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  938426 ave 938426 max 938426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 938426
Ave neighs/atom = 469.213
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 = 253.128566360197, Press = 2.83035583821618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17518.946   -17518.946   -17582.981   -17582.981    247.82131    247.82131    31474.595    31474.595   -1167.0269   -1167.0269 
   18000   -17516.829   -17516.829   -17582.347   -17582.347    253.56359    253.56359    31459.182    31459.182    522.82151    522.82151 
Loop time of 42.3577 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.040 ns/day, 11.766 hours/ns, 23.608 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.041     | 42.041     | 42.041     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084012   | 0.084012   | 0.084012   |   0.0 |  0.20
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.20155    | 0.20155    | 0.20155    |   0.0 |  0.48
Other   |            | 0.03101    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  940628 ave 940628 max 940628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940628
Ave neighs/atom = 470.314
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 = 253.028498809574, Press = 1.23785938034934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17516.829   -17516.829   -17582.347   -17582.347    253.56359    253.56359    31459.182    31459.182    522.82151    522.82151 
   19000   -17515.209   -17515.209   -17582.416   -17582.416    260.09725    260.09725    31466.711    31466.711    -174.3978    -174.3978 
Loop time of 38.6197 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.237 ns/day, 10.728 hours/ns, 25.894 timesteps/s
71.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.347     | 38.347     | 38.347     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071458   | 0.071458   | 0.071458   |   0.0 |  0.19
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.18375    | 0.18375    | 0.18375    |   0.0 |  0.48
Other   |            | 0.01791    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  937988 ave 937988 max 937988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 937988
Ave neighs/atom = 468.994
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 = 253.046883073305, Press = -0.963762483132897
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17515.209   -17515.209   -17582.416   -17582.416    260.09725    260.09725    31466.711    31466.711    -174.3978    -174.3978 
   20000   -17521.892   -17521.892   -17584.007   -17584.007    240.39138    240.39138    31483.668    31483.668   -2388.8904   -2388.8904 
Loop time of 52.6576 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.641 ns/day, 14.627 hours/ns, 18.991 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.286     | 52.286     | 52.286     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15509    | 0.15509    | 0.15509    |   0.0 |  0.29
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.19844    | 0.19844    | 0.19844    |   0.0 |  0.38
Other   |            | 0.01845    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  941066 ave 941066 max 941066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941066
Ave neighs/atom = 470.533
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 = 252.96676057532, Press = 2.78431949760335
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17521.892   -17521.892   -17584.007   -17584.007    240.39138    240.39138    31483.668    31483.668   -2388.8904   -2388.8904 
   21000   -17515.848   -17515.848   -17580.606   -17580.606     250.6213     250.6213    31414.011    31414.011    5536.2012    5536.2012 
Loop time of 50.8348 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.700 ns/day, 14.121 hours/ns, 19.672 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.355     | 50.355     | 50.355     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21081    | 0.21081    | 0.21081    |   0.0 |  0.41
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.22802    | 0.22802    | 0.22802    |   0.0 |  0.45
Other   |            | 0.04052    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  935976 ave 935976 max 935976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 935976
Ave neighs/atom = 467.988
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 = 252.888451492107, Press = 0.391644203613996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.045 | 7.045 | 7.045 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17515.848   -17515.848   -17580.606   -17580.606     250.6213     250.6213    31414.011    31414.011    5536.2012    5536.2012 
   22000    -17515.62    -17515.62   -17581.633   -17581.633     255.4781     255.4781     31482.13     31482.13   -1786.2715   -1786.2715 
Loop time of 52.9407 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.632 ns/day, 14.706 hours/ns, 18.889 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.529     | 52.529     | 52.529     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1145     | 0.1145     | 0.1145     |   0.0 |  0.22
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.26502    | 0.26502    | 0.26502    |   0.0 |  0.50
Other   |            | 0.03211    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  943796 ave 943796 max 943796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943796
Ave neighs/atom = 471.898
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
31465.049048722

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0