# 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 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   -13281.689   -13281.689   -13412.545   -13412.545       253.15       253.15    66429.428    66429.428    2104.0204    2104.0204 
    1000   -13139.626   -13139.626   -13270.708   -13270.708    253.58645    253.58645    67236.187    67236.187    606.08588    606.08588 
Loop time of 59.6688 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.448 ns/day, 16.575 hours/ns, 16.759 timesteps/s
77.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.405     | 59.405     | 59.405     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048483   | 0.048483   | 0.048483   |   0.0 |  0.08
Output  | 4.8e-05    | 4.8e-05    | 4.8e-05    |   0.0 |  0.00
Modify  | 0.19722    | 0.19722    | 0.19722    |   0.0 |  0.33
Other   |            | 0.01825    |            |       |  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   -13139.626   -13139.626   -13270.708   -13270.708    253.58645    253.58645    67236.187    67236.187    606.08588    606.08588 
    2000   -13150.623   -13150.623   -13278.974   -13278.974    248.30368    248.30368    67283.682    67283.682   -250.20326   -250.20326 
Loop time of 65.3956 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.321 ns/day, 18.165 hours/ns, 15.292 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.101     | 65.101     | 65.101     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050173   | 0.050173   | 0.050173   |   0.0 |  0.08
Output  | 4.95e-05   | 4.95e-05   | 4.95e-05   |   0.0 |  0.00
Modify  | 0.22556    | 0.22556    | 0.22556    |   0.0 |  0.34
Other   |            | 0.01871    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4066.00 ave        4066 max        4066 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:      215304.0 ave      215304 max      215304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215304
Ave neighs/atom = 53.826000
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   -13150.623   -13150.623   -13278.974   -13278.974    248.30368    248.30368    67283.682    67283.682   -250.20326   -250.20326 
    3000   -13146.697   -13146.697   -13279.092   -13279.092    256.12701    256.12701    67304.466    67304.466   -395.98628   -395.98628 
Loop time of 64.3909 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.342 ns/day, 17.886 hours/ns, 15.530 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.158     | 64.158     | 64.158     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030143   | 0.030143   | 0.030143   |   0.0 |  0.05
Output  | 5.72e-05   | 5.72e-05   | 5.72e-05   |   0.0 |  0.00
Modify  | 0.18364    | 0.18364    | 0.18364    |   0.0 |  0.29
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:        4025.00 ave        4025 max        4025 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:      215388.0 ave      215388 max      215388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215388
Ave neighs/atom = 53.847000
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   -13146.697   -13146.697   -13279.092   -13279.092    256.12701    256.12701    67304.466    67304.466   -395.98628   -395.98628 
    4000   -13146.424   -13146.424   -13279.687   -13279.687    257.80474    257.80474    67278.854    67278.854   -151.50884   -151.50884 
Loop time of 64.888 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.332 ns/day, 18.024 hours/ns, 15.411 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.648     | 64.648     | 64.648     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029422   | 0.029422   | 0.029422   |   0.0 |  0.05
Output  | 4.97e-05   | 4.97e-05   | 4.97e-05   |   0.0 |  0.00
Modify  | 0.19126    | 0.19126    | 0.19126    |   0.0 |  0.29
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:      215390.0 ave      215390 max      215390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215390
Ave neighs/atom = 53.847500
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   -13146.424   -13146.424   -13279.687   -13279.687    257.80474    257.80474    67278.854    67278.854   -151.50884   -151.50884 
    5000   -13148.756   -13148.756   -13280.242   -13280.242    254.36864    254.36864    67222.289    67222.289    332.55768    332.55768 
Loop time of 65.5259 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.319 ns/day, 18.202 hours/ns, 15.261 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.247     | 65.247     | 65.247     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029456   | 0.029456   | 0.029456   |   0.0 |  0.04
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.23104    | 0.23104    | 0.23104    |   0.0 |  0.35
Other   |            | 0.01871    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4025.00 ave        4025 max        4025 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:      215422.0 ave      215422 max      215422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215422
Ave neighs/atom = 53.855500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 250.539678177495, Press = 302.481756033401
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   -13148.756   -13148.756   -13280.242   -13280.242    254.36864    254.36864    67222.289    67222.289    332.55768    332.55768 
    6000   -13146.613   -13146.613   -13277.526   -13277.526    253.26048    253.26048    67157.027    67157.027    1047.8106    1047.8106 
Loop time of 66.1082 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.307 ns/day, 18.363 hours/ns, 15.127 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    | 65.83      | 65.83      | 65.83      |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029631   | 0.029631   | 0.029631   |   0.0 |  0.04
Output  | 3.94e-05   | 3.94e-05   | 3.94e-05   |   0.0 |  0.00
Modify  | 0.23009    | 0.23009    | 0.23009    |   0.0 |  0.35
Other   |            | 0.01833    |            |       |  0.03

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:      215396.0 ave      215396 max      215396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215396
Ave neighs/atom = 53.849000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.733939289769, Press = 9.75063154781129
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   -13146.613   -13146.613   -13277.526   -13277.526    253.26048    253.26048    67157.027    67157.027    1047.8106    1047.8106 
    7000   -13148.805   -13148.805    -13277.55    -13277.55    249.06508    249.06508    67238.156    67238.156    239.29678    239.29678 
Loop time of 68.9406 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.253 ns/day, 19.150 hours/ns, 14.505 timesteps/s
72.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.671     | 68.671     | 68.671     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052844   | 0.052844   | 0.052844   |   0.0 |  0.08
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.19773    | 0.19773    | 0.19773    |   0.0 |  0.29
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:        4055.00 ave        4055 max        4055 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:      215378.0 ave      215378 max      215378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215378
Ave neighs/atom = 53.844500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.094213807015, Press = -11.2096570695229
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   -13148.805   -13148.805    -13277.55    -13277.55    249.06508    249.06508    67238.156    67238.156    239.29678    239.29678 
    8000   -13146.473   -13146.473   -13277.592   -13277.592    253.65887    253.65887    67340.098    67340.098   -662.70055   -662.70055 
Loop time of 65.5311 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.318 ns/day, 18.203 hours/ns, 15.260 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    | 65.255     | 65.255     | 65.255     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029783   | 0.029783   | 0.029783   |   0.0 |  0.05
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.22753    | 0.22753    | 0.22753    |   0.0 |  0.35
Other   |            | 0.01865    |            |       |  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:      215356.0 ave      215356 max      215356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215356
Ave neighs/atom = 53.839000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.833834250706, Press = 0.706861645977234
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   -13146.473   -13146.473   -13277.592   -13277.592    253.65887    253.65887    67340.098    67340.098   -662.70055   -662.70055 
    9000   -13148.794   -13148.794   -13277.599   -13277.599    249.18115    249.18115    67295.675    67295.675   -311.85526   -311.85526 
Loop time of 67.3245 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.283 ns/day, 18.701 hours/ns, 14.853 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.089     | 67.089     | 67.089     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029153   | 0.029153   | 0.029153   |   0.0 |  0.04
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.18814    | 0.18814    | 0.18814    |   0.0 |  0.28
Other   |            | 0.01854    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4002.00 ave        4002 max        4002 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:      215350.0 ave      215350 max      215350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215350
Ave neighs/atom = 53.837500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.650999088093, Press = 5.80752592502724
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   -13148.794   -13148.794   -13277.599   -13277.599    249.18115    249.18115    67295.675    67295.675   -311.85526   -311.85526 
   10000   -13145.528   -13145.528   -13276.604   -13276.604    253.57489    253.57489    67257.355    67257.355    146.19693    146.19693 
Loop time of 66.0973 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.307 ns/day, 18.360 hours/ns, 15.129 timesteps/s
75.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.819     | 65.819     | 65.819     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02897    | 0.02897    | 0.02897    |   0.0 |  0.04
Output  | 6.35e-05   | 6.35e-05   | 6.35e-05   |   0.0 |  0.00
Modify  | 0.23001    | 0.23001    | 0.23001    |   0.0 |  0.35
Other   |            | 0.01897    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4000.00 ave        4000 max        4000 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:      215388.0 ave      215388 max      215388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215388
Ave neighs/atom = 53.847000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.920991570289, Press = 5.83655094760099
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 
   10000   -13145.528   -13145.528   -13276.604   -13276.604    253.57489    253.57489    67257.355    67257.355    146.19693    146.19693 
   11000   -13148.578   -13148.578   -13278.714   -13278.714    251.75697    251.75697    67204.364    67204.364    573.83438    573.83438 
Loop time of 66.3466 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.302 ns/day, 18.430 hours/ns, 15.072 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    | 65.979     | 65.979     | 65.979     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029922   | 0.029922   | 0.029922   |   0.0 |  0.05
Output  | 3.43e-05   | 3.43e-05   | 3.43e-05   |   0.0 |  0.00
Modify  | 0.2996     | 0.2996     | 0.2996     |   0.0 |  0.45
Other   |            | 0.03848    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4084.00 ave        4084 max        4084 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:      215392.0 ave      215392 max      215392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215392
Ave neighs/atom = 53.848000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.885937005857, Press = 2.86913402392776
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 
   11000   -13148.578   -13148.578   -13278.714   -13278.714    251.75697    251.75697    67204.364    67204.364    573.83438    573.83438 
   12000   -13144.909   -13144.909   -13276.195   -13276.195    253.98231    253.98231    67255.262    67255.262    189.55934    189.55934 
Loop time of 62.3301 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.386 ns/day, 17.314 hours/ns, 16.044 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.997     | 61.997     | 61.997     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029065   | 0.029065   | 0.029065   |   0.0 |  0.05
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.285      | 0.285      | 0.285      |   0.0 |  0.46
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:        4022.00 ave        4022 max        4022 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:      215440.0 ave      215440 max      215440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215440
Ave neighs/atom = 53.860000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.963139116988, Press = -1.48295676059658
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 
   12000   -13144.909   -13144.909   -13276.195   -13276.195    253.98231    253.98231    67255.262    67255.262    189.55934    189.55934 
   13000   -13146.084   -13146.084   -13276.868   -13276.868    253.01111    253.01111    67343.198    67343.198   -662.81227   -662.81227 
Loop time of 67.5152 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.280 ns/day, 18.754 hours/ns, 14.811 timesteps/s
74.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.228     | 67.228     | 67.228     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029698   | 0.029698   | 0.029698   |   0.0 |  0.04
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.23886    | 0.23886    | 0.23886    |   0.0 |  0.35
Other   |            | 0.01856    |            |       |  0.03

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:      215304.0 ave      215304 max      215304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215304
Ave neighs/atom = 53.826000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.973541892978, Press = -0.321691145690828
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 
   13000   -13146.084   -13146.084   -13276.868   -13276.868    253.01111    253.01111    67343.198    67343.198   -662.81227   -662.81227 
   14000    -13147.42    -13147.42   -13279.582   -13279.582     255.6756     255.6756    67357.429    67357.429   -921.98661   -921.98661 
Loop time of 65.8778 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.312 ns/day, 18.299 hours/ns, 15.180 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.575     | 65.575     | 65.575     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034226   | 0.034226   | 0.034226   |   0.0 |  0.05
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.25022    | 0.25022    | 0.25022    |   0.0 |  0.38
Other   |            | 0.01865    |            |       |  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:      215394.0 ave      215394 max      215394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215394
Ave neighs/atom = 53.848500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.203134573054, Press = 2.75545396802984
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 
   14000    -13147.42    -13147.42   -13279.582   -13279.582     255.6756     255.6756    67357.429    67357.429   -921.98661   -921.98661 
   15000   -13144.298   -13144.298   -13276.163   -13276.163     255.1013     255.1013    67287.354    67287.354   -91.693625   -91.693625 
Loop time of 68.2552 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.266 ns/day, 18.960 hours/ns, 14.651 timesteps/s
73.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.968     | 67.968     | 67.968     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029372   | 0.029372   | 0.029372   |   0.0 |  0.04
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.23884    | 0.23884    | 0.23884    |   0.0 |  0.35
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:        4010.00 ave        4010 max        4010 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:      215342.0 ave      215342 max      215342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215342
Ave neighs/atom = 53.835500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.242112733183, Press = 6.98969582578855
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 
   15000   -13144.298   -13144.298   -13276.163   -13276.163     255.1013     255.1013    67287.354    67287.354   -91.693625   -91.693625 
   16000   -13148.721   -13148.721    -13278.93    -13278.93    251.89861    251.89861    67152.806    67152.806    1071.7914    1071.7914 
Loop time of 67.1245 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.287 ns/day, 18.646 hours/ns, 14.898 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.843     | 66.843     | 66.843     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029756   | 0.029756   | 0.029756   |   0.0 |  0.04
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.21316    | 0.21316    | 0.21316    |   0.0 |  0.32
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:        4037.00 ave        4037 max        4037 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:      215366.0 ave      215366 max      215366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215366
Ave neighs/atom = 53.841500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.290464714904, Press = 3.51373390062
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 
   16000   -13148.721   -13148.721    -13278.93    -13278.93    251.89861    251.89861    67152.806    67152.806    1071.7914    1071.7914 
   17000   -13146.118   -13146.118   -13276.809   -13276.809    252.83055    252.83055    67216.856    67216.856    570.83083    570.83083 
Loop time of 64.6438 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.337 ns/day, 17.957 hours/ns, 15.469 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.386     | 64.386     | 64.386     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029834   | 0.029834   | 0.029834   |   0.0 |  0.05
Output  | 3e-05      | 3e-05      | 3e-05      |   0.0 |  0.00
Modify  | 0.20665    | 0.20665    | 0.20665    |   0.0 |  0.32
Other   |            | 0.02113    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4021.00 ave        4021 max        4021 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:      215398.0 ave      215398 max      215398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215398
Ave neighs/atom = 53.849500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.31032478031, Press = 0.739222365178535
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 
   17000   -13146.118   -13146.118   -13276.809   -13276.809    252.83055    252.83055    67216.856    67216.856    570.83083    570.83083 
   18000   -13147.508   -13147.508   -13278.103   -13278.103    252.64516    252.64516    67266.426    67266.426    7.1613261    7.1613261 
Loop time of 65.0413 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.328 ns/day, 18.067 hours/ns, 15.375 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    | 64.717     | 64.717     | 64.717     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065929   | 0.065929   | 0.065929   |   0.0 |  0.10
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.21979    | 0.21979    | 0.21979    |   0.0 |  0.34
Other   |            | 0.03857    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4058.00 ave        4058 max        4058 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:      215396.0 ave      215396 max      215396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215396
Ave neighs/atom = 53.849000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.283715694165, Press = 0.350702038955191
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 
   18000   -13147.508   -13147.508   -13278.103   -13278.103    252.64516    252.64516    67266.426    67266.426    7.1613261    7.1613261 
   19000   -13152.898   -13152.898    -13281.57    -13281.57    248.92634    248.92634    67284.297    67284.297   -344.16957   -344.16957 
Loop time of 61.7142 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.400 ns/day, 17.143 hours/ns, 16.204 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.457     | 61.457     | 61.457     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029511   | 0.029511   | 0.029511   |   0.0 |  0.05
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.20833    | 0.20833    | 0.20833    |   0.0 |  0.34
Other   |            | 0.01893    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4042.00 ave        4042 max        4042 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:      215376.0 ave      215376 max      215376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215376
Ave neighs/atom = 53.844000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.208389934322, Press = 0.716482851860092
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 
   19000   -13152.898   -13152.898    -13281.57    -13281.57    248.92634    248.92634    67284.297    67284.297   -344.16957   -344.16957 
   20000   -13145.444   -13145.444   -13278.822   -13278.822    258.02756    258.02756    67375.365    67375.365    -986.0608    -986.0608 
Loop time of 60.027 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.439 ns/day, 16.674 hours/ns, 16.659 timesteps/s
83.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.809     | 59.809     | 59.809     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029843   | 0.029843   | 0.029843   |   0.0 |  0.05
Output  | 2.76e-05   | 2.76e-05   | 2.76e-05   |   0.0 |  0.00
Modify  | 0.16945    | 0.16945    | 0.16945    |   0.0 |  0.28
Other   |            | 0.01885    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4010.00 ave        4010 max        4010 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:      215372.0 ave      215372 max      215372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215372
Ave neighs/atom = 53.843000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.140143425751, Press = 1.93296798525072
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 
   20000   -13145.444   -13145.444   -13278.822   -13278.822    258.02756    258.02756    67375.365    67375.365    -986.0608    -986.0608 
   21000   -13145.366   -13145.366   -13277.427   -13277.427    255.48136    255.48136    67261.251    67261.251    118.23401    118.23401 
Loop time of 60.0347 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.439 ns/day, 16.676 hours/ns, 16.657 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    | 59.767     | 59.767     | 59.767     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029577   | 0.029577   | 0.029577   |   0.0 |  0.05
Output  | 9.01e-05   | 9.01e-05   | 9.01e-05   |   0.0 |  0.00
Modify  | 0.21925    | 0.21925    | 0.21925    |   0.0 |  0.37
Other   |            | 0.01884    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4051.00 ave        4051 max        4051 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:      215338.0 ave      215338 max      215338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215338
Ave neighs/atom = 53.834500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.116203474763, Press = 3.77150422138753
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 
   21000   -13145.366   -13145.366   -13277.427   -13277.427    255.48136    255.48136    67261.251    67261.251    118.23401    118.23401 
   22000   -13148.207   -13148.207   -13277.344   -13277.344    249.82469    249.82469    67164.602    67164.602    969.37931    969.37931 
Loop time of 59.7562 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.446 ns/day, 16.599 hours/ns, 16.735 timesteps/s
83.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.515     | 59.515     | 59.515     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030041   | 0.030041   | 0.030041   |   0.0 |  0.05
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.19236    | 0.19236    | 0.19236    |   0.0 |  0.32
Other   |            | 0.01892    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4025.00 ave        4025 max        4025 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:      215360.0 ave      215360 max      215360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215360
Ave neighs/atom = 53.840000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.201809994175, Press = 1.55224527847824
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 
   22000   -13148.207   -13148.207   -13277.344   -13277.344    249.82469    249.82469    67164.602    67164.602    969.37931    969.37931 
   23000   -13144.735   -13144.735   -13277.989   -13277.989    257.79019    257.79019    67231.684    67231.684    364.70046    364.70046 
Loop time of 56.0658 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.541 ns/day, 15.574 hours/ns, 17.836 timesteps/s
88.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.806     | 55.806     | 55.806     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030431   | 0.030431   | 0.030431   |   0.0 |  0.05
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.21049    | 0.21049    | 0.21049    |   0.0 |  0.38
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:        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:      215420.0 ave      215420 max      215420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215420
Ave neighs/atom = 53.855000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
67266.6453168176

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0