# 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 3.302343912422657*${_u_distance}
variable latticeconst_converted equal 3.302343912422657*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30234391242266
Lattice spacing in x,y,z = 3.3023439 3.3023439 3.3023439
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.023439 33.023439 33.023439)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

kim_interactions Ta
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_000
pair_coeff * * Ta
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36013.6300215875    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36013.6300215875/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36013.6300215875/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36013.6300215875/(1*1*${_u_distance})
variable      V0_metal equal 36013.6300215875/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36013.6300215875*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36013.6300215875 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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16097.482   -16097.482   -16183.565   -16183.565       333.15       333.15     36013.63     36013.63    2553.1165    2553.1165 
    1000   -16007.389   -16007.389   -16083.858   -16083.858    295.94291    295.94291    36148.036    36148.036    4574.7615    4574.7615 
Loop time of 80.6001 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.072 ns/day, 22.389 hours/ns, 12.407 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.491     | 80.491     | 80.491     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022992   | 0.022992   | 0.022992   |   0.0 |  0.03
Output  | 3.86e-05   | 3.86e-05   | 3.86e-05   |   0.0 |  0.00
Modify  | 0.075778   | 0.075778   | 0.075778   |   0.0 |  0.09
Other   |            | 0.009818   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16007.389   -16007.389   -16083.858   -16083.858    295.94291    295.94291    36148.036    36148.036    4574.7615    4574.7615 
    2000   -16006.333   -16006.333   -16096.025   -16096.025    347.11858    347.11858    36233.621    36233.621   -1178.4282   -1178.4282 
Loop time of 80.8137 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.069 ns/day, 22.448 hours/ns, 12.374 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.708     | 80.708     | 80.708     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022392   | 0.022392   | 0.022392   |   0.0 |  0.03
Output  | 3.21e-05   | 3.21e-05   | 3.21e-05   |   0.0 |  0.00
Modify  | 0.073479   | 0.073479   | 0.073479   |   0.0 |  0.09
Other   |            | 0.009539   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      129036.0 ave      129036 max      129036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129036
Ave neighs/atom = 64.518000
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16006.333   -16006.333   -16096.025   -16096.025    347.11858    347.11858    36233.621    36233.621   -1178.4282   -1178.4282 
    3000   -16010.564   -16010.564    -16098.61    -16098.61    340.74686    340.74686    36185.207    36185.207    1149.9312    1149.9312 
Loop time of 80.8786 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.068 ns/day, 22.466 hours/ns, 12.364 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.773     | 80.773     | 80.773     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022008   | 0.022008   | 0.022008   |   0.0 |  0.03
Output  | 3.22e-05   | 3.22e-05   | 3.22e-05   |   0.0 |  0.00
Modify  | 0.074151   | 0.074151   | 0.074151   |   0.0 |  0.09
Other   |            | 0.009481   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128670.0 ave      128670 max      128670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128670
Ave neighs/atom = 64.335000
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16010.564   -16010.564    -16098.61    -16098.61    340.74686    340.74686    36185.207    36185.207    1149.9312    1149.9312 
    4000   -16010.846   -16010.846    -16092.07    -16092.07     314.3482     314.3482    36189.043    36189.043    1457.2636    1457.2636 
Loop time of 78.3294 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.103 ns/day, 21.758 hours/ns, 12.767 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.227     | 78.227     | 78.227     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021558   | 0.021558   | 0.021558   |   0.0 |  0.03
Output  | 3.3e-05    | 3.3e-05    | 3.3e-05    |   0.0 |  0.00
Modify  | 0.071961   | 0.071961   | 0.071961   |   0.0 |  0.09
Other   |            | 0.009162   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128680.0 ave      128680 max      128680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128680
Ave neighs/atom = 64.340000
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16010.846   -16010.846    -16092.07    -16092.07     314.3482     314.3482    36189.043    36189.043    1457.2636    1457.2636 
    5000   -16009.194   -16009.194   -16092.536   -16092.536    322.54145    322.54145    36232.208    36232.208   -1114.2863   -1114.2863 
Loop time of 79.3868 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.088 ns/day, 22.052 hours/ns, 12.597 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.284     | 79.284     | 79.284     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021796   | 0.021796   | 0.021796   |   0.0 |  0.03
Output  | 2.38e-05   | 2.38e-05   | 2.38e-05   |   0.0 |  0.00
Modify  | 0.071931   | 0.071931   | 0.071931   |   0.0 |  0.09
Other   |            | 0.009254   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      129038.0 ave      129038 max      129038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 129038
Ave neighs/atom = 64.519000
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 = 342.772535777375, Press = -134.840065222627
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16009.194   -16009.194   -16092.536   -16092.536    322.54145    322.54145    36232.208    36232.208   -1114.2863   -1114.2863 
    6000   -16009.114   -16009.114   -16093.693   -16093.693    327.32775    327.32775    36259.992    36259.992   -2297.4747   -2297.4747 
Loop time of 79.5636 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.086 ns/day, 22.101 hours/ns, 12.569 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.457     | 79.457     | 79.457     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021789   | 0.021789   | 0.021789   |   0.0 |  0.03
Output  | 2.34e-05   | 2.34e-05   | 2.34e-05   |   0.0 |  0.00
Modify  | 0.07508    | 0.07508    | 0.07508    |   0.0 |  0.09
Other   |            | 0.009263   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128814.0 ave      128814 max      128814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128814
Ave neighs/atom = 64.407000
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 = 334.663449021913, Press = 51.230112096233
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16009.114   -16009.114   -16093.693   -16093.693    327.32775    327.32775    36259.992    36259.992   -2297.4747   -2297.4747 
    7000   -16011.124   -16011.124    -16092.17    -16092.17    313.65879    313.65879    36154.046    36154.046    3205.4737    3205.4737 
Loop time of 78.5919 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.099 ns/day, 21.831 hours/ns, 12.724 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.486     | 78.486     | 78.486     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021705   | 0.021705   | 0.021705   |   0.0 |  0.03
Output  | 2.31e-05   | 2.31e-05   | 2.31e-05   |   0.0 |  0.00
Modify  | 0.07457    | 0.07457    | 0.07457    |   0.0 |  0.09
Other   |            | 0.009164   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128664.0 ave      128664 max      128664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128664
Ave neighs/atom = 64.332000
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 = 334.313164685212, Press = 12.4032024502987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16011.124   -16011.124    -16092.17    -16092.17    313.65879    313.65879    36154.046    36154.046    3205.4737    3205.4737 
    8000   -16008.404   -16008.404   -16097.653   -16097.653    345.40226    345.40226    36256.617    36256.617   -2483.5564   -2483.5564 
Loop time of 79.629 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.085 ns/day, 22.119 hours/ns, 12.558 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.523     | 79.523     | 79.523     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021786   | 0.021786   | 0.021786   |   0.0 |  0.03
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.074883   | 0.074883   | 0.074883   |   0.0 |  0.09
Other   |            | 0.009144   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128874.0 ave      128874 max      128874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128874
Ave neighs/atom = 64.437000
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 = 333.772972754168, Press = 14.1635021748721
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16008.404   -16008.404   -16097.653   -16097.653    345.40226    345.40226    36256.617    36256.617   -2483.5564   -2483.5564 
    9000   -16011.687   -16011.687   -16089.587   -16089.587    301.48217    301.48217    36167.783    36167.783    2679.0007    2679.0007 
Loop time of 79.5989 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.085 ns/day, 22.111 hours/ns, 12.563 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.492     | 79.492     | 79.492     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02186    | 0.02186    | 0.02186    |   0.0 |  0.03
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.07542    | 0.07542    | 0.07542    |   0.0 |  0.09
Other   |            | 0.009264   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128562.0 ave      128562 max      128562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128562
Ave neighs/atom = 64.281000
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 = 333.730711967388, Press = 3.3796248500697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16011.687   -16011.687   -16089.587   -16089.587    301.48217    301.48217    36167.783    36167.783    2679.0007    2679.0007 
   10000   -16009.304   -16009.304   -16094.849   -16094.849    331.06953    331.06953    36248.671    36248.671    -1917.454    -1917.454 
Loop time of 79.7084 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.084 ns/day, 22.141 hours/ns, 12.546 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.602     | 79.602     | 79.602     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022056   | 0.022056   | 0.022056   |   0.0 |  0.03
Output  | 2.36e-05   | 2.36e-05   | 2.36e-05   |   0.0 |  0.00
Modify  | 0.075274   | 0.075274   | 0.075274   |   0.0 |  0.09
Other   |            | 0.009209   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128854.0 ave      128854 max      128854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128854
Ave neighs/atom = 64.427000
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 = 333.363992904765, Press = 7.48393741616601
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16009.304   -16009.304   -16094.849   -16094.849    331.06953    331.06953    36248.671    36248.671    -1917.454    -1917.454 
   11000   -16007.173   -16007.173   -16096.209   -16096.209    344.57964    344.57964    36195.507    36195.507    994.69687    994.69687 
Loop time of 79.8848 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.082 ns/day, 22.190 hours/ns, 12.518 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.778     | 79.778     | 79.778     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02192    | 0.02192    | 0.02192    |   0.0 |  0.03
Output  | 2.32e-05   | 2.32e-05   | 2.32e-05   |   0.0 |  0.00
Modify  | 0.075677   | 0.075677   | 0.075677   |   0.0 |  0.09
Other   |            | 0.009343   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128626.0 ave      128626 max      128626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128626
Ave neighs/atom = 64.313000
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 = 333.73649942578, Press = -0.384252895908204
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16007.173   -16007.173   -16096.209   -16096.209    344.57964    344.57964    36195.507    36195.507    994.69687    994.69687 
   12000   -16009.029   -16009.029   -16095.264   -16095.264    333.73707    333.73707    36189.421    36189.421    1422.8863    1422.8863 
Loop time of 78.809 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.096 ns/day, 21.891 hours/ns, 12.689 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.704     | 78.704     | 78.704     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021597   | 0.021597   | 0.021597   |   0.0 |  0.03
Output  | 2.37e-05   | 2.37e-05   | 2.37e-05   |   0.0 |  0.00
Modify  | 0.074467   | 0.074467   | 0.074467   |   0.0 |  0.09
Other   |            | 0.009182   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128754.0 ave      128754 max      128754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128754
Ave neighs/atom = 64.377000
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 = 333.372917024858, Press = -2.28596795635316
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16009.029   -16009.029   -16095.264   -16095.264    333.73707    333.73707    36189.421    36189.421    1422.8863    1422.8863 
   13000   -16008.862   -16008.862   -16096.061   -16096.061     337.4716     337.4716    36203.902    36203.902    453.40086    453.40086 
Loop time of 80.6533 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.071 ns/day, 22.404 hours/ns, 12.399 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.546     | 80.546     | 80.546     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021997   | 0.021997   | 0.021997   |   0.0 |  0.03
Output  | 2.38e-05   | 2.38e-05   | 2.38e-05   |   0.0 |  0.00
Modify  | 0.076058   | 0.076058   | 0.076058   |   0.0 |  0.09
Other   |            | 0.009408   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128738.0 ave      128738 max      128738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128738
Ave neighs/atom = 64.369000
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 = 333.191682819015, Press = 14.8408535440891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16008.862   -16008.862   -16096.061   -16096.061     337.4716     337.4716    36203.902    36203.902    453.40086    453.40086 
   14000   -16009.239   -16009.239   -16094.765   -16094.765    330.99506    330.99506    36217.667    36217.667   -130.53838   -130.53838 
Loop time of 79.7431 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.083 ns/day, 22.151 hours/ns, 12.540 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.636     | 79.636     | 79.636     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021978   | 0.021978   | 0.021978   |   0.0 |  0.03
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.075745   | 0.075745   | 0.075745   |   0.0 |  0.09
Other   |            | 0.009236   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128708.0 ave      128708 max      128708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128708
Ave neighs/atom = 64.354000
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 = 333.226644710044, Press = -3.29562905332742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16009.239   -16009.239   -16094.765   -16094.765    330.99506    330.99506    36217.667    36217.667   -130.53838   -130.53838 
   15000    -16007.79    -16007.79   -16095.965   -16095.965    341.24458    341.24458    36221.461    36221.461   -525.97381   -525.97381 
Loop time of 79.7578 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.083 ns/day, 22.155 hours/ns, 12.538 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.65      | 79.65      | 79.65      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021942   | 0.021942   | 0.021942   |   0.0 |  0.03
Output  | 2.31e-05   | 2.31e-05   | 2.31e-05   |   0.0 |  0.00
Modify  | 0.076836   | 0.076836   | 0.076836   |   0.0 |  0.10
Other   |            | 0.009294   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128694.0 ave      128694 max      128694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128694
Ave neighs/atom = 64.347000
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 = 333.325404112071, Press = 1.03116560639314
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -16007.79    -16007.79   -16095.965   -16095.965    341.24458    341.24458    36221.461    36221.461   -525.97381   -525.97381 
   16000   -16010.101   -16010.101   -16095.185   -16095.185    329.28389    329.28389    36204.681    36204.681    472.52081    472.52081 
Loop time of 78.4667 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.101 ns/day, 21.796 hours/ns, 12.744 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.361     | 78.361     | 78.361     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021671   | 0.021671   | 0.021671   |   0.0 |  0.03
Output  | 2.32e-05   | 2.32e-05   | 2.32e-05   |   0.0 |  0.00
Modify  | 0.074431   | 0.074431   | 0.074431   |   0.0 |  0.09
Other   |            | 0.009157   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128696.0 ave      128696 max      128696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128696
Ave neighs/atom = 64.348000
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 = 333.322810857879, Press = 4.17936693276397
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -16010.101   -16010.101   -16095.185   -16095.185    329.28389    329.28389    36204.681    36204.681    472.52081    472.52081 
   17000   -16008.444   -16008.444   -16093.221   -16093.221    328.09427    328.09427    36197.337    36197.337    1026.6126    1026.6126 
Loop time of 79.5373 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.086 ns/day, 22.094 hours/ns, 12.573 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.43      | 79.43      | 79.43      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022038   | 0.022038   | 0.022038   |   0.0 |  0.03
Output  | 2.35e-05   | 2.35e-05   | 2.35e-05   |   0.0 |  0.00
Modify  | 0.075441   | 0.075441   | 0.075441   |   0.0 |  0.09
Other   |            | 0.009276   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128756.0 ave      128756 max      128756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128756
Ave neighs/atom = 64.378000
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 = 333.35374608031, Press = -2.36663778739256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16008.444   -16008.444   -16093.221   -16093.221    328.09427    328.09427    36197.337    36197.337    1026.6126    1026.6126 
   18000   -16010.692   -16010.692   -16094.082   -16094.082    322.72563    322.72563    36230.962    36230.962   -984.73054   -984.73054 
Loop time of 79.9783 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.080 ns/day, 22.216 hours/ns, 12.503 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.871     | 79.871     | 79.871     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022025   | 0.022025   | 0.022025   |   0.0 |  0.03
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.075647   | 0.075647   | 0.075647   |   0.0 |  0.09
Other   |            | 0.009282   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128826.0 ave      128826 max      128826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128826
Ave neighs/atom = 64.413000
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 = 333.385836078468, Press = 5.03911853751005
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16010.692   -16010.692   -16094.082   -16094.082    322.72563    322.72563    36230.962    36230.962   -984.73054   -984.73054 
   19000   -16009.427   -16009.427   -16095.764   -16095.764    334.13365    334.13365    36213.467    36213.467   -219.79638   -219.79638 
Loop time of 80.3714 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.075 ns/day, 22.325 hours/ns, 12.442 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.264     | 80.264     | 80.264     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021981   | 0.021981   | 0.021981   |   0.0 |  0.03
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.07583    | 0.07583    | 0.07583    |   0.0 |  0.09
Other   |            | 0.009305   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128766.0 ave      128766 max      128766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128766
Ave neighs/atom = 64.383000
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 = 333.337967737659, Press = -0.701778627166581
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16009.427   -16009.427   -16095.764   -16095.764    334.13365    334.13365    36213.467    36213.467   -219.79638   -219.79638 
   20000    -16006.61    -16006.61   -16089.707   -16089.707    321.59376    321.59376    36240.655    36240.655   -1062.6839   -1062.6839 
Loop time of 79.6771 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.084 ns/day, 22.133 hours/ns, 12.551 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.57      | 79.57      | 79.57      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021926   | 0.021926   | 0.021926   |   0.0 |  0.03
Output  | 2.33e-05   | 2.33e-05   | 2.33e-05   |   0.0 |  0.00
Modify  | 0.075492   | 0.075492   | 0.075492   |   0.0 |  0.09
Other   |            | 0.009243   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128794.0 ave      128794 max      128794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128794
Ave neighs/atom = 64.397000
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 = 333.44352021897, Press = -0.991326900468242
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -16006.61    -16006.61   -16089.707   -16089.707    321.59376    321.59376    36240.655    36240.655   -1062.6839   -1062.6839 
   21000   -16011.396   -16011.396    -16098.99    -16098.99    338.99777    338.99777     36201.86     36201.86    254.22972    254.22972 
Loop time of 80.3922 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.075 ns/day, 22.331 hours/ns, 12.439 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.285     | 80.285     | 80.285     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022019   | 0.022019   | 0.022019   |   0.0 |  0.03
Output  | 4.27e-05   | 4.27e-05   | 4.27e-05   |   0.0 |  0.00
Modify  | 0.075899   | 0.075899   | 0.075899   |   0.0 |  0.09
Other   |            | 0.009366   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128884.0 ave      128884 max      128884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128884
Ave neighs/atom = 64.442000
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 = 333.40666796347, Press = 2.568596323976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16011.396   -16011.396    -16098.99    -16098.99    338.99777    338.99777     36201.86     36201.86    254.22972    254.22972 
   22000   -16006.445   -16006.445   -16092.633   -16092.633    333.55672    333.55672    36229.868    36229.868   -659.97728   -659.97728 
Loop time of 79.6041 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.085 ns/day, 22.112 hours/ns, 12.562 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.497     | 79.497     | 79.497     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02194    | 0.02194    | 0.02194    |   0.0 |  0.03
Output  | 2.33e-05   | 2.33e-05   | 2.33e-05   |   0.0 |  0.00
Modify  | 0.075334   | 0.075334   | 0.075334   |   0.0 |  0.09
Other   |            | 0.00927    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128662.0 ave      128662 max      128662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128662
Ave neighs/atom = 64.331000
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 = 333.373407627084, Press = 2.32756237948455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16006.445   -16006.445   -16092.633   -16092.633    333.55672    333.55672    36229.868    36229.868   -659.97728   -659.97728 
   23000   -16009.642   -16009.642   -16092.306   -16092.306     319.9188     319.9188    36210.517    36210.517    244.05031    244.05031 
Loop time of 78.8636 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.096 ns/day, 21.907 hours/ns, 12.680 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.758     | 78.758     | 78.758     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021675   | 0.021675   | 0.021675   |   0.0 |  0.03
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.074721   | 0.074721   | 0.074721   |   0.0 |  0.09
Other   |            | 0.009151   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128708.0 ave      128708 max      128708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128708
Ave neighs/atom = 64.354000
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 = 333.300052731815, Press = 1.46238673043367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16009.642   -16009.642   -16092.306   -16092.306     319.9188     319.9188    36210.517    36210.517    244.05031    244.05031 
   24000   -16013.073   -16013.073   -16096.308   -16096.308    322.12872    322.12872    36217.906    36217.906   -490.49303   -490.49303 
Loop time of 80.0607 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.079 ns/day, 22.239 hours/ns, 12.491 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.954     | 79.954     | 79.954     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021924   | 0.021924   | 0.021924   |   0.0 |  0.03
Output  | 2.29e-05   | 2.29e-05   | 2.29e-05   |   0.0 |  0.00
Modify  | 0.075524   | 0.075524   | 0.075524   |   0.0 |  0.09
Other   |            | 0.009289   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128834.0 ave      128834 max      128834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128834
Ave neighs/atom = 64.417000
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
36213.1800908131

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0