# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.334010653197765*${_u_distance}
variable latticeconst_converted equal 5.334010653197765*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  5.33401065319777
Lattice spacing in x,y,z = 5.33401 5.33401 5.33401
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (53.3401 53.3401 53.3401)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000658035 secs

variable mass_converted equal 39.0983*${_u_mass}
variable mass_converted equal 39.0983*1

kim_interactions K
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_K__MO_749732139672_004
pair_coeff * * K 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 39.0983

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 151761.509005975    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 151761.509005975/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 151761.509005975/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 151761.509005975/(1*1*${_u_distance})
variable      V0_metal equal 151761.509005975/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 151761.509005975*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 151761.509005975 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 19.0102
  ghost atom cutoff = 19.0102
  binsize = 9.5051, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 19.0102
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.896 | 5.896 | 5.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -1584.319    -1584.319   -1670.4019   -1670.4019       333.15       333.15    151761.51    151761.51    605.86305    605.86305 
    1000   -1473.8138   -1473.8138   -1565.4203   -1565.4203    354.52655    354.52655    163390.44    163390.44   -35.127317   -35.127317 
Loop time of 33.137 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.607 ns/day, 9.205 hours/ns, 30.178 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.504     | 32.504     | 32.504     |   0.0 | 98.09
Neigh   | 0.37043    | 0.37043    | 0.37043    |   0.0 |  1.12
Comm    | 0.082982   | 0.082982   | 0.082982   |   0.0 |  0.25
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.15798    | 0.15798    | 0.15798    |   0.0 |  0.48
Other   |            | 0.02158    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7615 ave 7615 max 7615 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:  689688 ave 689688 max 689688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 689688
Ave neighs/atom = 344.844
Neighbor list builds = 11
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) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -1473.8138   -1473.8138   -1565.4203   -1565.4203    354.52655    354.52655    163390.44    163390.44   -35.127317   -35.127317 
    2000    -1492.823    -1492.823    -1576.017    -1576.017    321.96941    321.96941    161723.83    161723.83    29.367746    29.367746 
Loop time of 34.153 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.530 ns/day, 9.487 hours/ns, 29.280 timesteps/s
73.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.416     | 33.416     | 33.416     |   0.0 | 97.84
Neigh   | 0.51435    | 0.51435    | 0.51435    |   0.0 |  1.51
Comm    | 0.085533   | 0.085533   | 0.085533   |   0.0 |  0.25
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.11999    | 0.11999    | 0.11999    |   0.0 |  0.35
Other   |            | 0.01692    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7727 ave 7727 max 7727 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:  696974 ave 696974 max 696974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696974
Ave neighs/atom = 348.487
Neighbor list builds = 11
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) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -1492.823    -1492.823    -1576.017    -1576.017    321.96941    321.96941    161723.83    161723.83    29.367746    29.367746 
    3000   -1488.3101   -1488.3101   -1573.6818   -1573.6818    330.39749    330.39749    162992.89    162992.89   -104.42742   -104.42742 
Loop time of 32.1966 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.684 ns/day, 8.943 hours/ns, 31.059 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.47      | 31.47      | 31.47      |   0.0 | 97.74
Neigh   | 0.42941    | 0.42941    | 0.42941    |   0.0 |  1.33
Comm    | 0.067068   | 0.067068   | 0.067068   |   0.0 |  0.21
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.21381    | 0.21381    | 0.21381    |   0.0 |  0.66
Other   |            | 0.01668    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7691 ave 7691 max 7691 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:  690734 ave 690734 max 690734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 690734
Ave neighs/atom = 345.367
Neighbor list builds = 11
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) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1488.3101   -1488.3101   -1573.6818   -1573.6818    330.39749    330.39749    162992.89    162992.89   -104.42742   -104.42742 
    4000   -1491.8387   -1491.8387   -1574.5606   -1574.5606    320.14215    320.14215    162452.14    162452.14   -67.241075   -67.241075 
Loop time of 34.7483 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.486 ns/day, 9.652 hours/ns, 28.778 timesteps/s
72.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.98      | 33.98      | 33.98      |   0.0 | 97.79
Neigh   | 0.49539    | 0.49539    | 0.49539    |   0.0 |  1.43
Comm    | 0.074164   | 0.074164   | 0.074164   |   0.0 |  0.21
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.16655    | 0.16655    | 0.16655    |   0.0 |  0.48
Other   |            | 0.03223    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7683 ave 7683 max 7683 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:  691404 ave 691404 max 691404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 691404
Ave neighs/atom = 345.702
Neighbor list builds = 11
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) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1491.8387   -1491.8387   -1574.5606   -1574.5606    320.14215    320.14215    162452.14    162452.14   -67.241075   -67.241075 
    5000   -1485.7779   -1485.7779   -1571.0505   -1571.0505     330.0136     330.0136    162978.34    162978.34   -88.163304   -88.163304 
Loop time of 33.2058 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.602 ns/day, 9.224 hours/ns, 30.115 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.491     | 32.491     | 32.491     |   0.0 | 97.85
Neigh   | 0.47672    | 0.47672    | 0.47672    |   0.0 |  1.44
Comm    | 0.067892   | 0.067892   | 0.067892   |   0.0 |  0.20
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.15344    | 0.15344    | 0.15344    |   0.0 |  0.46
Other   |            | 0.01671    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7724 ave 7724 max 7724 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:  692350 ave 692350 max 692350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 692350
Ave neighs/atom = 346.175
Neighbor list builds = 11
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 = 337.468715498676, Press = -29.7576189281895
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1485.7779   -1485.7779   -1571.0505   -1571.0505     330.0136     330.0136    162978.34    162978.34   -88.163304   -88.163304 
    6000   -1490.1813   -1490.1813   -1575.4743   -1575.4743    330.09267    330.09267    161187.28    161187.28     122.8012     122.8012 
Loop time of 35.6318 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.425 ns/day, 9.898 hours/ns, 28.065 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.831     | 34.831     | 34.831     |   0.0 | 97.75
Neigh   | 0.48156    | 0.48156    | 0.48156    |   0.0 |  1.35
Comm    | 0.11632    | 0.11632    | 0.11632    |   0.0 |  0.33
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.18615    | 0.18615    | 0.18615    |   0.0 |  0.52
Other   |            | 0.01659    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7772 ave 7772 max 7772 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:  696568 ave 696568 max 696568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696568
Ave neighs/atom = 348.284
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.365086206225, Press = -10.0560908047361
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1490.1813   -1490.1813   -1575.4743   -1575.4743    330.09267    330.09267    161187.28    161187.28     122.8012     122.8012 
    7000   -1489.9591   -1489.9591   -1572.9394   -1572.9394    321.14218    321.14218    162241.88    162241.88   -22.029799   -22.029799 
Loop time of 31.8034 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.717 ns/day, 8.834 hours/ns, 31.443 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.076     | 31.076     | 31.076     |   0.0 | 97.71
Neigh   | 0.48346    | 0.48346    | 0.48346    |   0.0 |  1.52
Comm    | 0.093514   | 0.093514   | 0.093514   |   0.0 |  0.29
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.13289    | 0.13289    | 0.13289    |   0.0 |  0.42
Other   |            | 0.01711    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7688 ave 7688 max 7688 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:  692228 ave 692228 max 692228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 692228
Ave neighs/atom = 346.114
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.833140280737, Press = -9.27190481891578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -1489.9591   -1489.9591   -1572.9394   -1572.9394    321.14218    321.14218    162241.88    162241.88   -22.029799   -22.029799 
    8000    -1489.109    -1489.109   -1575.0518   -1575.0518    332.60742    332.60742    161882.94    161882.94    32.651599    32.651599 
Loop time of 30.3837 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.844 ns/day, 8.440 hours/ns, 32.912 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.732     | 29.732     | 29.732     |   0.0 | 97.86
Neigh   | 0.42914    | 0.42914    | 0.42914    |   0.0 |  1.41
Comm    | 0.069031   | 0.069031   | 0.069031   |   0.0 |  0.23
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.12308    | 0.12308    | 0.12308    |   0.0 |  0.41
Other   |            | 0.02996    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7810 ave 7810 max 7810 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:  694114 ave 694114 max 694114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694114
Ave neighs/atom = 347.057
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.862953789744, Press = -3.24891485085374
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -1489.109    -1489.109   -1575.0518   -1575.0518    332.60742    332.60742    161882.94    161882.94    32.651599    32.651599 
    9000   -1484.5057   -1484.5057   -1570.2285   -1570.2285     331.7559     331.7559    162326.18    162326.18      8.99078      8.99078 
Loop time of 33.1727 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.605 ns/day, 9.215 hours/ns, 30.145 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.484     | 32.484     | 32.484     |   0.0 | 97.92
Neigh   | 0.41958    | 0.41958    | 0.41958    |   0.0 |  1.26
Comm    | 0.07123    | 0.07123    | 0.07123    |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.16729    | 0.16729    | 0.16729    |   0.0 |  0.50
Other   |            | 0.03078    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7702 ave 7702 max 7702 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:  691800 ave 691800 max 691800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 691800
Ave neighs/atom = 345.9
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.857818987302, Press = -4.7602161103375
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1484.5057   -1484.5057   -1570.2285   -1570.2285     331.7559     331.7559    162326.18    162326.18      8.99078      8.99078 
   10000   -1486.5839   -1486.5839   -1573.5036   -1573.5036    336.38797    336.38797    162602.23    162602.23   -47.155386   -47.155386 
Loop time of 33.5373 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.576 ns/day, 9.316 hours/ns, 29.818 timesteps/s
76.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.898     | 32.898     | 32.898     |   0.0 | 98.09
Neigh   | 0.35451    | 0.35451    | 0.35451    |   0.0 |  1.06
Comm    | 0.097924   | 0.097924   | 0.097924   |   0.0 |  0.29
Output  | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 |   0.0 |  0.00
Modify  | 0.16959    | 0.16959    | 0.16959    |   0.0 |  0.51
Other   |            | 0.01716    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7636 ave 7636 max 7636 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:  690746 ave 690746 max 690746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 690746
Ave neighs/atom = 345.373
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.34682912521, Press = -4.26674568232975
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -1486.5839   -1486.5839   -1573.5036   -1573.5036    336.38797    336.38797    162602.23    162602.23   -47.155386   -47.155386 
   11000   -1486.5037   -1486.5037   -1572.1494   -1572.1494    331.45755    331.45755    163123.53    163123.53   -106.08783   -106.08783 
Loop time of 31.4461 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.748 ns/day, 8.735 hours/ns, 31.800 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.81      | 30.81      | 30.81      |   0.0 | 97.98
Neigh   | 0.3667     | 0.3667     | 0.3667     |   0.0 |  1.17
Comm    | 0.096735   | 0.096735   | 0.096735   |   0.0 |  0.31
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.15597    | 0.15597    | 0.15597    |   0.0 |  0.50
Other   |            | 0.01684    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7667 ave 7667 max 7667 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:  689908 ave 689908 max 689908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 689908
Ave neighs/atom = 344.954
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.263218688525, Press = -2.67286340311259
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1486.5037   -1486.5037   -1572.1494   -1572.1494    331.45755    331.45755    163123.53    163123.53   -106.08783   -106.08783 
   12000   -1489.3522   -1489.3522     -1575.48     -1575.48    333.32346    333.32346    162680.09    162680.09   -84.330181   -84.330181 
Loop time of 35.125 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.460 ns/day, 9.757 hours/ns, 28.470 timesteps/s
71.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.367     | 34.367     | 34.367     |   0.0 | 97.84
Neigh   | 0.47136    | 0.47136    | 0.47136    |   0.0 |  1.34
Comm    | 0.094165   | 0.094165   | 0.094165   |   0.0 |  0.27
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.1755     | 0.1755     | 0.1755     |   0.0 |  0.50
Other   |            | 0.017      |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7673 ave 7673 max 7673 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:  692276 ave 692276 max 692276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 692276
Ave neighs/atom = 346.138
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.395264546339, Press = -0.180377237336841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -1489.3522   -1489.3522     -1575.48     -1575.48    333.32346    333.32346    162680.09    162680.09   -84.330181   -84.330181 
   13000   -1486.1274   -1486.1274   -1573.5263   -1573.5263    338.24271    338.24271    161801.86    161801.86    64.325649    64.325649 
Loop time of 35.0742 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.463 ns/day, 9.743 hours/ns, 28.511 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.302     | 34.302     | 34.302     |   0.0 | 97.80
Neigh   | 0.47835    | 0.47835    | 0.47835    |   0.0 |  1.36
Comm    | 0.074466   | 0.074466   | 0.074466   |   0.0 |  0.21
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.20088    | 0.20088    | 0.20088    |   0.0 |  0.57
Other   |            | 0.01861    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7789 ave 7789 max 7789 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:  694910 ave 694910 max 694910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694910
Ave neighs/atom = 347.455
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.461379220067, Press = -0.793105220144155
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -1486.1274   -1486.1274   -1573.5263   -1573.5263    338.24271    338.24271    161801.86    161801.86    64.325649    64.325649 
   14000   -1488.8058   -1488.8058   -1574.4298   -1574.4298    331.37348    331.37348    162351.11    162351.11   -32.298431   -32.298431 
Loop time of 31.3346 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.757 ns/day, 8.704 hours/ns, 31.914 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.733     | 30.733     | 30.733     |   0.0 | 98.08
Neigh   | 0.38195    | 0.38195    | 0.38195    |   0.0 |  1.22
Comm    | 0.069855   | 0.069855   | 0.069855   |   0.0 |  0.22
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.13205    | 0.13205    | 0.13205    |   0.0 |  0.42
Other   |            | 0.01738    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7729 ave 7729 max 7729 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:  691492 ave 691492 max 691492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 691492
Ave neighs/atom = 345.746
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.60076259142, Press = -1.78015168405195
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -1488.8058   -1488.8058   -1574.4298   -1574.4298    331.37348    331.37348    162351.11    162351.11   -32.298431   -32.298431 
   15000   -1484.4046   -1484.4046   -1571.0995   -1571.0995    335.51797    335.51797    162641.71    162641.71   -27.735791   -27.735791 
Loop time of 32.1343 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.689 ns/day, 8.926 hours/ns, 31.119 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.464     | 31.464     | 31.464     |   0.0 | 97.92
Neigh   | 0.39097    | 0.39097    | 0.39097    |   0.0 |  1.22
Comm    | 0.11745    | 0.11745    | 0.11745    |   0.0 |  0.37
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.14444    | 0.14444    | 0.14444    |   0.0 |  0.45
Other   |            | 0.01698    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7801 ave 7801 max 7801 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:  693728 ave 693728 max 693728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693728
Ave neighs/atom = 346.864
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.612459415433, Press = 0.304574848434952
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -1484.4046   -1484.4046   -1571.0995   -1571.0995    335.51797    335.51797    162641.71    162641.71   -27.735791   -27.735791 
   16000   -1489.2395   -1489.2395   -1574.0006   -1574.0006    328.03406    328.03406    161422.94    161422.94    97.723245    97.723245 
Loop time of 34.2604 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.522 ns/day, 9.517 hours/ns, 29.188 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.453     | 33.453     | 33.453     |   0.0 | 97.64
Neigh   | 0.52256    | 0.52256    | 0.52256    |   0.0 |  1.53
Comm    | 0.08514    | 0.08514    | 0.08514    |   0.0 |  0.25
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.16853    | 0.16853    | 0.16853    |   0.0 |  0.49
Other   |            | 0.03106    |            |       |  0.09

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7732 ave 7732 max 7732 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:  695488 ave 695488 max 695488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695488
Ave neighs/atom = 347.744
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.388641640986, Press = -0.89465361179193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -1489.2395   -1489.2395   -1574.0006   -1574.0006    328.03406    328.03406    161422.94    161422.94    97.723245    97.723245 
   17000   -1487.6368   -1487.6368   -1575.5179   -1575.5179    340.10869    340.10869     161991.9     161991.9    17.385468    17.385468 
Loop time of 32.0228 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.698 ns/day, 8.895 hours/ns, 31.228 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.377     | 31.377     | 31.377     |   0.0 | 97.98
Neigh   | 0.40623    | 0.40623    | 0.40623    |   0.0 |  1.27
Comm    | 0.084316   | 0.084316   | 0.084316   |   0.0 |  0.26
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.13713    | 0.13713    | 0.13713    |   0.0 |  0.43
Other   |            | 0.01846    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7711 ave 7711 max 7711 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:  692624 ave 692624 max 692624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 692624
Ave neighs/atom = 346.312
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.374921644439, Press = -1.69847304392702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -1487.6368   -1487.6368   -1575.5179   -1575.5179    340.10869    340.10869     161991.9     161991.9    17.385468    17.385468 
   18000   -1492.4796   -1492.4796   -1576.4096   -1576.4096    324.81794    324.81794    162082.11    162082.11   -24.600932   -24.600932 
Loop time of 27.7283 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.116 ns/day, 7.702 hours/ns, 36.064 timesteps/s
96.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.08      | 27.08      | 27.08      |   0.0 | 97.66
Neigh   | 0.4223     | 0.4223     | 0.4223     |   0.0 |  1.52
Comm    | 0.072951   | 0.072951   | 0.072951   |   0.0 |  0.26
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.13429    | 0.13429    | 0.13429    |   0.0 |  0.48
Other   |            | 0.01824    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7653 ave 7653 max 7653 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:  692976 ave 692976 max 692976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 692976
Ave neighs/atom = 346.488
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.33918328134, Press = -1.35571339592283
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -1492.4796   -1492.4796   -1576.4096   -1576.4096    324.81794    324.81794    162082.11    162082.11   -24.600932   -24.600932 
   19000    -1484.288    -1484.288   -1572.7013   -1572.7013    342.16856    342.16856    163160.27    163160.27   -110.91121   -110.91121 
Loop time of 26.9342 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.208 ns/day, 7.482 hours/ns, 37.128 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.357     | 26.357     | 26.357     |   0.0 | 97.86
Neigh   | 0.35236    | 0.35236    | 0.35236    |   0.0 |  1.31
Comm    | 0.072866   | 0.072866   | 0.072866   |   0.0 |  0.27
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.13388    | 0.13388    | 0.13388    |   0.0 |  0.50
Other   |            | 0.0184     |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7633 ave 7633 max 7633 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:  691154 ave 691154 max 691154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 691154
Ave neighs/atom = 345.577
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.224548781386, Press = -0.490310691277884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -1484.288    -1484.288   -1572.7013   -1572.7013    342.16856    342.16856    163160.27    163160.27   -110.91121   -110.91121 
   20000   -1485.6653   -1485.6653    -1574.331    -1574.331    343.14551    343.14551    162135.39    162135.39    19.358038    19.358038 
Loop time of 29.0828 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.971 ns/day, 8.079 hours/ns, 34.385 timesteps/s
91.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.441     | 28.441     | 28.441     |   0.0 | 97.79
Neigh   | 0.39276    | 0.39276    | 0.39276    |   0.0 |  1.35
Comm    | 0.084565   | 0.084565   | 0.084565   |   0.0 |  0.29
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.14593    | 0.14593    | 0.14593    |   0.0 |  0.50
Other   |            | 0.01832    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7703 ave 7703 max 7703 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:  693228 ave 693228 max 693228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693228
Ave neighs/atom = 346.614
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.228965073913, Press = -0.852780024850455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -1485.6653   -1485.6653    -1574.331    -1574.331    343.14551    343.14551    162135.39    162135.39    19.358038    19.358038 
   21000    -1487.273    -1487.273   -1573.7309   -1573.7309    334.60104    334.60104    162177.92    162177.92   -2.0170033   -2.0170033 
Loop time of 27.1444 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.183 ns/day, 7.540 hours/ns, 36.840 timesteps/s
98.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.538     | 26.538     | 26.538     |   0.0 | 97.77
Neigh   | 0.37016    | 0.37016    | 0.37016    |   0.0 |  1.36
Comm    | 0.085618   | 0.085618   | 0.085618   |   0.0 |  0.32
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.13221    | 0.13221    | 0.13221    |   0.0 |  0.49
Other   |            | 0.01809    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7678 ave 7678 max 7678 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:  692850 ave 692850 max 692850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 692850
Ave neighs/atom = 346.425
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.273461041535, Press = -0.831542357950976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -1487.273    -1487.273   -1573.7309   -1573.7309    334.60104    334.60104    162177.92    162177.92   -2.0170033   -2.0170033 
   22000   -1489.1581   -1489.1581   -1574.6087   -1574.6087    330.70278    330.70278    162313.35    162313.35   -33.491281   -33.491281 
Loop time of 27.4105 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.152 ns/day, 7.614 hours/ns, 36.482 timesteps/s
97.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.825     | 26.825     | 26.825     |   0.0 | 97.86
Neigh   | 0.36168    | 0.36168    | 0.36168    |   0.0 |  1.32
Comm    | 0.071449   | 0.071449   | 0.071449   |   0.0 |  0.26
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.13422    | 0.13422    | 0.13422    |   0.0 |  0.49
Other   |            | 0.0184     |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7678 ave 7678 max 7678 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:  692514 ave 692514 max 692514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 692514
Ave neighs/atom = 346.257
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
162173.421747641

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0