# 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 4.049985826015473*${_u_distance}
variable latticeconst_converted equal 4.049985826015473*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04998582601547
Lattice spacing in x,y,z = 4.0499858 4.0499858 4.0499858
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 (40.499858 40.499858 40.499858)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_000
pair_coeff * * Al
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66429.4275360972    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66429.4275360972/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66429.4275360972/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66429.4275360972/(1*1*${_u_distance})
variable      V0_metal equal 66429.4275360972/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66429.4275360972*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66429.4275360972 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13240.336   -13240.336   -13412.545   -13412.545       333.15       333.15    66429.428    66429.428     2768.933     2768.933 
    1000   -13050.072   -13050.072   -13227.363   -13227.363    342.98008    342.98008    67525.527    67525.527    456.07617    456.07617 
Loop time of 63.1814 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.367 ns/day, 17.550 hours/ns, 15.827 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.951     | 62.951     | 62.951     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028718   | 0.028718   | 0.028718   |   0.0 |  0.05
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.183      | 0.183      | 0.183      |   0.0 |  0.29
Other   |            | 0.01858    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      216000.0 ave      216000 max      216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54.000000
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) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13050.072   -13050.072   -13227.363   -13227.363    342.98008    342.98008    67525.527    67525.527    456.07617    456.07617 
    2000   -13067.536   -13067.536   -13236.324   -13236.324    326.53289    326.53289    67551.882    67551.882   -361.54202   -361.54202 
Loop time of 67.5969 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.278 ns/day, 18.777 hours/ns, 14.794 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.305     | 67.305     | 67.305     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030047   | 0.030047   | 0.030047   |   0.0 |  0.04
Output  | 4.88e-05   | 4.88e-05   | 4.88e-05   |   0.0 |  0.00
Modify  | 0.22346    | 0.22346    | 0.22346    |   0.0 |  0.33
Other   |            | 0.03859    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4085.00 ave        4085 max        4085 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:      214298.0 ave      214298 max      214298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214298
Ave neighs/atom = 53.574500
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) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13067.536   -13067.536   -13236.324   -13236.324    326.53289    326.53289    67551.882    67551.882   -361.54202   -361.54202 
    3000   -13059.403   -13059.403   -13231.177   -13231.177    332.30839    332.30839    67580.537    67580.537   -335.21964   -335.21964 
Loop time of 64.9903 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.329 ns/day, 18.053 hours/ns, 15.387 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.742     | 64.742     | 64.742     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029697   | 0.029697   | 0.029697   |   0.0 |  0.05
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.18188    | 0.18188    | 0.18188    |   0.0 |  0.28
Other   |            | 0.03641    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4054.00 ave        4054 max        4054 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:      214556.0 ave      214556 max      214556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214556
Ave neighs/atom = 53.639000
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) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13059.403   -13059.403   -13231.177   -13231.177    332.30839    332.30839    67580.537    67580.537   -335.21964   -335.21964 
    4000   -13061.729   -13061.729   -13234.327   -13234.327    333.90293    333.90293    67544.344    67544.344   -131.33667   -131.33667 
Loop time of 67.0455 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.289 ns/day, 18.624 hours/ns, 14.915 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.791     | 66.791     | 66.791     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030126   | 0.030126   | 0.030126   |   0.0 |  0.04
Output  | 5.11e-05   | 5.11e-05   | 5.11e-05   |   0.0 |  0.00
Modify  | 0.20577    | 0.20577    | 0.20577    |   0.0 |  0.31
Other   |            | 0.01867    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4079.00 ave        4079 max        4079 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:      214430.0 ave      214430 max      214430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214430
Ave neighs/atom = 53.607500
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) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13061.729   -13061.729   -13234.327   -13234.327    333.90293    333.90293    67544.344    67544.344   -131.33667   -131.33667 
    5000   -13063.124   -13063.124   -13232.456   -13232.456    327.58322    327.58322    67481.067    67481.067    482.92758    482.92758 
Loop time of 68.6503 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.259 ns/day, 19.070 hours/ns, 14.567 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    | 68.309     | 68.309     | 68.309     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049507   | 0.049507   | 0.049507   |   0.0 |  0.07
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.27315    | 0.27315    | 0.27315    |   0.0 |  0.40
Other   |            | 0.01881    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4036.00 ave        4036 max        4036 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:      214412.0 ave      214412 max      214412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214412
Ave neighs/atom = 53.603000
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 = 334.000617457772, Press = -89.5970939222295
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13063.124   -13063.124   -13232.456   -13232.456    327.58322    327.58322    67481.067    67481.067    482.92758    482.92758 
    6000    -13060.49    -13060.49   -13231.194   -13231.194    330.23812    330.23812    67453.278    67453.278    834.62409    834.62409 
Loop time of 72.1281 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.198 ns/day, 20.036 hours/ns, 13.864 timesteps/s
71.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.799     | 71.799     | 71.799     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030026   | 0.030026   | 0.030026   |   0.0 |  0.04
Output  | 4.81e-05   | 4.81e-05   | 4.81e-05   |   0.0 |  0.00
Modify  | 0.25942    | 0.25942    | 0.25942    |   0.0 |  0.36
Other   |            | 0.03953    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4103.00 ave        4103 max        4103 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:      214404.0 ave      214404 max      214404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214404
Ave neighs/atom = 53.601000
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 = 332.702506694224, Press = 27.7343597632407
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -13060.49    -13060.49   -13231.194   -13231.194    330.23812    330.23812    67453.278    67453.278    834.62409    834.62409 
    7000   -13062.117   -13062.117     -13234.2     -13234.2    332.90588    332.90588    67578.814    67578.814   -438.60131   -438.60131 
Loop time of 72.2109 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.196 ns/day, 20.059 hours/ns, 13.848 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.954     | 71.954     | 71.954     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050198   | 0.050198   | 0.050198   |   0.0 |  0.07
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.18777    | 0.18777    | 0.18777    |   0.0 |  0.26
Other   |            | 0.01908    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4075.00 ave        4075 max        4075 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:      214516.0 ave      214516 max      214516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214516
Ave neighs/atom = 53.629000
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 = 333.150834614261, Press = 27.3639655163374
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13062.117   -13062.117     -13234.2     -13234.2    332.90588    332.90588    67578.814    67578.814   -438.60131   -438.60131 
    8000   -13060.573   -13060.573   -13234.569   -13234.569     336.6059     336.6059    67637.645    67637.645   -973.16211   -973.16211 
Loop time of 68.388 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.263 ns/day, 18.997 hours/ns, 14.622 timesteps/s
75.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.132     | 68.132     | 68.132     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029551   | 0.029551   | 0.029551   |   0.0 |  0.04
Output  | 4.34e-05   | 4.34e-05   | 4.34e-05   |   0.0 |  0.00
Modify  | 0.18786    | 0.18786    | 0.18786    |   0.0 |  0.27
Other   |            | 0.0386     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4036.00 ave        4036 max        4036 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:      214470.0 ave      214470 max      214470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214470
Ave neighs/atom = 53.617500
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 = 332.70703251243, Press = 4.25722967703027
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13060.573   -13060.573   -13234.569   -13234.569     336.6059     336.6059    67637.645    67637.645   -973.16211   -973.16211 
    9000   -13069.809   -13069.809   -13237.597   -13237.597    324.59606    324.59606    67544.815    67544.815   -342.00254   -342.00254 
Loop time of 66.7587 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.294 ns/day, 18.544 hours/ns, 14.979 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    | 66.488     | 66.488     | 66.488     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043595   | 0.043595   | 0.043595   |   0.0 |  0.07
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.2081     | 0.2081     | 0.2081     |   0.0 |  0.31
Other   |            | 0.01873    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4067.00 ave        4067 max        4067 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:      214424.0 ave      214424 max      214424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214424
Ave neighs/atom = 53.606000
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 = 332.544186428493, Press = -3.44240843376474
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13069.809   -13069.809   -13237.597   -13237.597    324.59606    324.59606    67544.815    67544.815   -342.00254   -342.00254 
   10000   -13057.688   -13057.688   -13232.178   -13232.178    337.56339    337.56339    67530.269    67530.269    138.28757    138.28757 
Loop time of 70.0099 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.234 ns/day, 19.447 hours/ns, 14.284 timesteps/s
73.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.634     | 69.634     | 69.634     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049701   | 0.049701   | 0.049701   |   0.0 |  0.07
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.30801    | 0.30801    | 0.30801    |   0.0 |  0.44
Other   |            | 0.01852    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4056.00 ave        4056 max        4056 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:      214634.0 ave      214634 max      214634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214634
Ave neighs/atom = 53.658500
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 = 332.412389132955, Press = -3.41904643699702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13057.688   -13057.688   -13232.178   -13232.178    337.56339    337.56339    67530.269    67530.269    138.28757    138.28757 
   11000    -13065.51    -13065.51   -13234.804   -13234.804    327.50968    327.50968    67432.585    67432.585    853.78587    853.78587 
Loop time of 65.7213 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.315 ns/day, 18.256 hours/ns, 15.216 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.484     | 65.484     | 65.484     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050502   | 0.050502   | 0.050502   |   0.0 |  0.08
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.16824    | 0.16824    | 0.16824    |   0.0 |  0.26
Other   |            | 0.01861    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4130.00 ave        4130 max        4130 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:      214436.0 ave      214436 max      214436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214436
Ave neighs/atom = 53.609000
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 = 332.510253827661, Press = 0.419239700425953
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -13065.51    -13065.51   -13234.804   -13234.804    327.50968    327.50968    67432.585    67432.585    853.78587    853.78587 
   12000   -13061.761   -13061.761   -13233.423   -13233.423    332.09267    332.09267    67437.573    67437.573    871.55478    871.55478 
Loop time of 70.0386 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.234 ns/day, 19.455 hours/ns, 14.278 timesteps/s
73.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.801     | 69.801     | 69.801     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030186   | 0.030186   | 0.030186   |   0.0 |  0.04
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.18843    | 0.18843    | 0.18843    |   0.0 |  0.27
Other   |            | 0.01883    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4085.00 ave        4085 max        4085 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:      214622.0 ave      214622 max      214622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214622
Ave neighs/atom = 53.655500
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 = 332.730595504824, Press = 10.5374680476306
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13061.761   -13061.761   -13233.423   -13233.423    332.09267    332.09267    67437.573    67437.573    871.55478    871.55478 
   13000    -13060.48    -13060.48   -13234.721   -13234.721    337.08073    337.08073    67655.388    67655.388   -1168.8904   -1168.8904 
Loop time of 68.4089 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.263 ns/day, 19.002 hours/ns, 14.618 timesteps/s
75.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.191     | 68.191     | 68.191     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030192   | 0.030192   | 0.030192   |   0.0 |  0.04
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.16947    | 0.16947    | 0.16947    |   0.0 |  0.25
Other   |            | 0.01866    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4061.00 ave        4061 max        4061 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:      214630.0 ave      214630 max      214630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214630
Ave neighs/atom = 53.657500
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 = 332.905421304812, Press = 6.76264549273382
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -13060.48    -13060.48   -13234.721   -13234.721    337.08073    337.08073    67655.388    67655.388   -1168.8904   -1168.8904 
   14000   -13061.683   -13061.683   -13232.915   -13232.915    331.25976    331.25976    67615.295    67615.295   -759.64565   -759.64565 
Loop time of 67.2139 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.285 ns/day, 18.671 hours/ns, 14.878 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.914     | 66.914     | 66.914     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030056   | 0.030056   | 0.030056   |   0.0 |  0.04
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.23151    | 0.23151    | 0.23151    |   0.0 |  0.34
Other   |            | 0.03869    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4046.00 ave        4046 max        4046 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:      214404.0 ave      214404 max      214404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214404
Ave neighs/atom = 53.601000
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 = 333.181307553355, Press = -0.953500627433402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13061.683   -13061.683   -13232.915   -13232.915    331.25976    331.25976    67615.295    67615.295   -759.64565   -759.64565 
   15000   -13064.814   -13064.814    -13234.67    -13234.67    328.59802    328.59802    67526.958    67526.958   -21.527508   -21.527508 
Loop time of 65.9109 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.311 ns/day, 18.309 hours/ns, 15.172 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.695     | 65.695     | 65.695     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029472   | 0.029472   | 0.029472   |   0.0 |  0.04
Output  | 3.32e-05   | 3.32e-05   | 3.32e-05   |   0.0 |  0.00
Modify  | 0.16789    | 0.16789    | 0.16789    |   0.0 |  0.25
Other   |            | 0.01858    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4032.00 ave        4032 max        4032 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:      214472.0 ave      214472 max      214472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214472
Ave neighs/atom = 53.618000
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 = 333.32326223632, Press = -1.22424265894672
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13064.814   -13064.814    -13234.67    -13234.67    328.59802    328.59802    67526.958    67526.958   -21.527508   -21.527508 
   16000   -13058.009   -13058.009   -13233.382   -13233.382    339.27259    339.27259    67495.142    67495.142    417.88973    417.88973 
Loop time of 67.5042 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.280 ns/day, 18.751 hours/ns, 14.814 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.128     | 67.128     | 67.128     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069722   | 0.069722   | 0.069722   |   0.0 |  0.10
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.26829    | 0.26829    | 0.26829    |   0.0 |  0.40
Other   |            | 0.03867    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4073.00 ave        4073 max        4073 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:      214464.0 ave      214464 max      214464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214464
Ave neighs/atom = 53.616000
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 = 333.388776184183, Press = -0.189793961769788
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13058.009   -13058.009   -13233.382   -13233.382    339.27259    339.27259    67495.142    67495.142    417.88973    417.88973 
   17000   -13068.971   -13068.971   -13237.124   -13237.124    325.30307    325.30307    67399.197    67399.197    1018.8741    1018.8741 
Loop time of 68.5928 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.260 ns/day, 19.054 hours/ns, 14.579 timesteps/s
75.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.314     | 68.314     | 68.314     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050294   | 0.050294   | 0.050294   |   0.0 |  0.07
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.21006    | 0.21006    | 0.21006    |   0.0 |  0.31
Other   |            | 0.01886    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4074.00 ave        4074 max        4074 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:      214534.0 ave      214534 max      214534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214534
Ave neighs/atom = 53.633500
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 = 333.300234365399, Press = 2.13136878625224
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13068.971   -13068.971   -13237.124   -13237.124    325.30307    325.30307    67399.197    67399.197    1018.8741    1018.8741 
   18000   -13059.864   -13059.864   -13233.724   -13233.724    336.34241    336.34241    67530.403    67530.403    34.092882    34.092882 
Loop time of 65.177 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.326 ns/day, 18.105 hours/ns, 15.343 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.901     | 64.901     | 64.901     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050105   | 0.050105   | 0.050105   |   0.0 |  0.08
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.20798    | 0.20798    | 0.20798    |   0.0 |  0.32
Other   |            | 0.01836    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4106.00 ave        4106 max        4106 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:      214648.0 ave      214648 max      214648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214648
Ave neighs/atom = 53.662000
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 = 333.20781762675, Press = 5.33245304538547
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13059.864   -13059.864   -13233.724   -13233.724    336.34241    336.34241    67530.403    67530.403    34.092882    34.092882 
   19000   -13061.761   -13061.761    -13233.33    -13233.33    331.91272    331.91272    67635.003    67635.003   -965.80035   -965.80035 
Loop time of 61.8597 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.397 ns/day, 17.183 hours/ns, 16.166 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    | 61.605     | 61.605     | 61.605     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030752   | 0.030752   | 0.030752   |   0.0 |  0.05
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.20523    | 0.20523    | 0.20523    |   0.0 |  0.33
Other   |            | 0.01881    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4064.00 ave        4064 max        4064 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:      214486.0 ave      214486 max      214486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214486
Ave neighs/atom = 53.621500
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 = 333.185222776405, Press = 1.75104043870207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13061.761   -13061.761    -13233.33    -13233.33    331.91272    331.91272    67635.003    67635.003   -965.80035   -965.80035 
   20000   -13060.109   -13060.109   -13233.273   -13233.273    334.99723    334.99723    67604.003    67604.003    -638.0208    -638.0208 
Loop time of 63.8918 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.352 ns/day, 17.748 hours/ns, 15.651 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.635     | 63.635     | 63.635     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030202   | 0.030202   | 0.030202   |   0.0 |  0.05
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.20805    | 0.20805    | 0.20805    |   0.0 |  0.33
Other   |            | 0.01855    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4063.00 ave        4063 max        4063 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:      214408.0 ave      214408 max      214408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214408
Ave neighs/atom = 53.602000
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 = 333.195948538094, Press = -0.633634256070893
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13060.109   -13060.109   -13233.273   -13233.273    334.99723    334.99723    67604.003    67604.003    -638.0208    -638.0208 
   21000   -13062.377   -13062.377   -13234.147   -13234.147    332.29907    332.29907    67522.589    67522.589    66.419553    66.419553 
Loop time of 58.0173 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.489 ns/day, 16.116 hours/ns, 17.236 timesteps/s
88.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.8       | 57.8       | 57.8       |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031177   | 0.031177   | 0.031177   |   0.0 |  0.05
Output  | 6.44e-05   | 6.44e-05   | 6.44e-05   |   0.0 |  0.00
Modify  | 0.16781    | 0.16781    | 0.16781    |   0.0 |  0.29
Other   |            | 0.01846    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4088.00 ave        4088 max        4088 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:      214526.0 ave      214526 max      214526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214526
Ave neighs/atom = 53.631500
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 = 333.151431145643, Press = -1.34756019100619
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.146 | 4.146 | 4.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13062.377   -13062.377   -13234.147   -13234.147    332.29907    332.29907    67522.589    67522.589    66.419553    66.419553 
   22000   -13058.455   -13058.455   -13234.275   -13234.275    340.13661    340.13661    67447.258    67447.258    873.52714    873.52714 
Loop time of 59.2766 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.458 ns/day, 16.466 hours/ns, 16.870 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.034     | 59.034     | 59.034     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030466   | 0.030466   | 0.030466   |   0.0 |  0.05
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.19359    | 0.19359    | 0.19359    |   0.0 |  0.33
Other   |            | 0.01899    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4045.00 ave        4045 max        4045 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:      214542.0 ave      214542 max      214542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214542
Ave neighs/atom = 53.635500
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
67532.05064723

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0