# 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 2.863657310605049*${_u_distance}
variable latticeconst_converted equal 2.863657310605049*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86365731060505
Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573
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 (28.636573 28.636573 28.636573)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_000
pair_coeff * * Fe
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23483.5168277961    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5168277961/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5168277961/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5168277961/(1*1*${_u_distance})
variable      V0_metal equal 23483.5168277961/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.5168277961*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.5168277961 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 = 10 10 10
  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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8493.9171   -8493.9171        -8580        -8580       333.15       333.15    23483.517    23483.517      3915.39      3915.39 
    1000   -8403.1264   -8403.1264   -8485.9288   -8485.9288    320.45388    320.45388    23773.247    23773.247   -763.85435   -763.85435 
Loop time of 34.2347 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.524 ns/day, 9.510 hours/ns, 29.210 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.091     | 34.091     | 34.091     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026253   | 0.026253   | 0.026253   |   0.0 |  0.08
Output  | 4.73e-05   | 4.73e-05   | 4.73e-05   |   0.0 |  0.00
Modify  | 0.10589    | 0.10589    | 0.10589    |   0.0 |  0.31
Other   |            | 0.01146    |            |       |  0.03

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

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8403.1264   -8403.1264   -8485.9288   -8485.9288    320.45388    320.45388    23773.247    23773.247   -763.85435   -763.85435 
    2000   -8404.0143   -8404.0143   -8489.8707   -8489.8707    332.27342    332.27342    23787.658    23787.658   -2195.6514   -2195.6514 
Loop time of 35.1764 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.456 ns/day, 9.771 hours/ns, 28.428 timesteps/s
83.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.038     | 35.038     | 35.038     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026223   | 0.026223   | 0.026223   |   0.0 |  0.07
Output  | 3.84e-05   | 3.84e-05   | 3.84e-05   |   0.0 |  0.00
Modify  | 0.10107    | 0.10107    | 0.10107    |   0.0 |  0.29
Other   |            | 0.01122    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128066.0 ave      128066 max      128066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128066
Ave neighs/atom = 64.033000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8404.0143   -8404.0143   -8489.8707   -8489.8707    332.27342    332.27342    23787.658    23787.658   -2195.6514   -2195.6514 
    3000   -8404.9819   -8404.9819   -8485.3213   -8485.3213     310.9218     310.9218    23731.645    23731.645    2250.2629    2250.2629 
Loop time of 38.0338 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.272 ns/day, 10.565 hours/ns, 26.292 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.862     | 37.862     | 37.862     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041528   | 0.041528   | 0.041528   |   0.0 |  0.11
Output  | 4.27e-05   | 4.27e-05   | 4.27e-05   |   0.0 |  0.00
Modify  | 0.11835    | 0.11835    | 0.11835    |   0.0 |  0.31
Other   |            | 0.01134    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4117.00 ave        4117 max        4117 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:      128084.0 ave      128084 max      128084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128084
Ave neighs/atom = 64.042000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8404.9819   -8404.9819   -8485.3213   -8485.3213     310.9218     310.9218    23731.645    23731.645    2250.2629    2250.2629 
    4000    -8403.135    -8403.135   -8489.6566   -8489.6566    334.84782    334.84782     23733.79     23733.79    1535.4215    1535.4215 
Loop time of 35.2395 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.452 ns/day, 9.789 hours/ns, 28.377 timesteps/s
84.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.076     | 35.076     | 35.076     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046489   | 0.046489   | 0.046489   |   0.0 |  0.13
Output  | 5.12e-05   | 5.12e-05   | 5.12e-05   |   0.0 |  0.00
Modify  | 0.10617    | 0.10617    | 0.10617    |   0.0 |  0.30
Other   |            | 0.01126    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4117.00 ave        4117 max        4117 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:      128122.0 ave      128122 max      128122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128122
Ave neighs/atom = 64.061000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -8403.135    -8403.135   -8489.6566   -8489.6566    334.84782    334.84782     23733.79     23733.79    1535.4215    1535.4215 
    5000    -8405.012    -8405.012   -8492.2545   -8492.2545     337.6375     337.6375     23774.85     23774.85   -1540.6612   -1540.6612 
Loop time of 36.4131 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.373 ns/day, 10.115 hours/ns, 27.463 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.269     | 36.269     | 36.269     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026411   | 0.026411   | 0.026411   |   0.0 |  0.07
Output  | 2.65e-05   | 2.65e-05   | 2.65e-05   |   0.0 |  0.00
Modify  | 0.10637    | 0.10637    | 0.10637    |   0.0 |  0.29
Other   |            | 0.0112     |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128104.0 ave      128104 max      128104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128104
Ave neighs/atom = 64.052000
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 = 332.519343759034, Press = -163.30945040844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -8405.012    -8405.012   -8492.2545   -8492.2545     337.6375     337.6375     23774.85     23774.85   -1540.6612   -1540.6612 
    6000    -8402.599    -8402.599   -8492.8722   -8492.8722    349.36679    349.36679    23765.778    23765.778   -949.15168   -949.15168 
Loop time of 35.2745 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.449 ns/day, 9.798 hours/ns, 28.349 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.125     | 35.125     | 35.125     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026304   | 0.026304   | 0.026304   |   0.0 |  0.07
Output  | 2.71e-05   | 2.71e-05   | 2.71e-05   |   0.0 |  0.00
Modify  | 0.1118     | 0.1118     | 0.1118     |   0.0 |  0.32
Other   |            | 0.01119    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128050.0 ave      128050 max      128050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128050
Ave neighs/atom = 64.025000
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 = 331.816616502712, Press = 17.2456324425563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -8402.599    -8402.599   -8492.8722   -8492.8722    349.36679    349.36679    23765.778    23765.778   -949.15168   -949.15168 
    7000   -8407.1418   -8407.1418   -8491.9162   -8491.9162    328.08586    328.08586    23743.693    23743.693     566.2954     566.2954 
Loop time of 36.1167 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.392 ns/day, 10.032 hours/ns, 27.688 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.908     | 35.908     | 35.908     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026421   | 0.026421   | 0.026421   |   0.0 |  0.07
Output  | 2.43e-05   | 2.43e-05   | 2.43e-05   |   0.0 |  0.00
Modify  | 0.15097    | 0.15097    | 0.15097    |   0.0 |  0.42
Other   |            | 0.03133    |            |       |  0.09

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128064.0 ave      128064 max      128064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128064
Ave neighs/atom = 64.032000
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 = 332.353620474752, Press = 21.1891086669774
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8407.1418   -8407.1418   -8491.9162   -8491.9162    328.08586    328.08586    23743.693    23743.693     566.2954     566.2954 
    8000   -8402.6261   -8402.6261    -8490.486    -8490.486    340.02677    340.02677    23723.973    23723.973    2283.5886    2283.5886 
Loop time of 36.6585 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.357 ns/day, 10.183 hours/ns, 27.279 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    | 36.53      | 36.53      | 36.53      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026426   | 0.026426   | 0.026426   |   0.0 |  0.07
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.090349   | 0.090349   | 0.090349   |   0.0 |  0.25
Other   |            | 0.01124    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128082.0 ave      128082 max      128082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128082
Ave neighs/atom = 64.041000
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 = 332.332853584671, Press = -19.8603997668285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8402.6261   -8402.6261    -8490.486    -8490.486    340.02677    340.02677    23723.973    23723.973    2283.5886    2283.5886 
    9000   -8405.9591   -8405.9591   -8488.7146   -8488.7146    320.27237    320.27237    23786.944    23786.944   -1999.6373   -1999.6373 
Loop time of 34.9023 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.475 ns/day, 9.695 hours/ns, 28.651 timesteps/s
85.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.774     | 34.774     | 34.774     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026364   | 0.026364   | 0.026364   |   0.0 |  0.08
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.090441   | 0.090441   | 0.090441   |   0.0 |  0.26
Other   |            | 0.01118    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128086.0 ave      128086 max      128086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128086
Ave neighs/atom = 64.043000
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 = 332.016632215246, Press = -14.6797947573361
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8405.9591   -8405.9591   -8488.7146   -8488.7146    320.27237    320.27237    23786.944    23786.944   -1999.6373   -1999.6373 
   10000   -8402.0887   -8402.0887   -8488.3251   -8488.3251    333.74357    333.74357    23778.779    23778.779   -1274.6791   -1274.6791 
Loop time of 35.7868 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.414 ns/day, 9.941 hours/ns, 27.943 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.579     | 35.579     | 35.579     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026206   | 0.026206   | 0.026206   |   0.0 |  0.07
Output  | 2.68e-05   | 2.68e-05   | 2.68e-05   |   0.0 |  0.00
Modify  | 0.15009    | 0.15009    | 0.15009    |   0.0 |  0.42
Other   |            | 0.03134    |            |       |  0.09

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128002.0 ave      128002 max      128002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128002
Ave neighs/atom = 64.001000
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 = 332.654318201828, Press = 9.766965281494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8402.0887   -8402.0887   -8488.3251   -8488.3251    333.74357    333.74357    23778.779    23778.779   -1274.6791   -1274.6791 
   11000   -8405.6101   -8405.6101   -8491.8451   -8491.8451    333.73824    333.73824    23739.508    23739.508    852.35622    852.35622 
Loop time of 36.2917 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.381 ns/day, 10.081 hours/ns, 27.555 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.136     | 36.136     | 36.136     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026425   | 0.026425   | 0.026425   |   0.0 |  0.07
Output  | 2.52e-05   | 2.52e-05   | 2.52e-05   |   0.0 |  0.00
Modify  | 0.1182     | 0.1182     | 0.1182     |   0.0 |  0.33
Other   |            | 0.01134    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128026.0 ave      128026 max      128026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128026
Ave neighs/atom = 64.013000
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 = 333.306984957734, Press = 3.16419737984609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8405.6101   -8405.6101   -8491.8451   -8491.8451    333.73824    333.73824    23739.508    23739.508    852.35622    852.35622 
   12000   -8401.4236   -8401.4236   -8487.3992   -8487.3992    332.73434    332.73434    23758.118    23758.118     365.9445     365.9445 
Loop time of 36.3088 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.380 ns/day, 10.086 hours/ns, 27.542 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.076     | 36.076     | 36.076     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046187   | 0.046187   | 0.046187   |   0.0 |  0.13
Output  | 2.55e-05   | 2.55e-05   | 2.55e-05   |   0.0 |  0.00
Modify  | 0.13522    | 0.13522    | 0.13522    |   0.0 |  0.37
Other   |            | 0.05169    |            |       |  0.14

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128056.0 ave      128056 max      128056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128056
Ave neighs/atom = 64.028000
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 = 333.29291761014, Press = -1.20930082427052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8401.4236   -8401.4236   -8487.3992   -8487.3992    332.73434    332.73434    23758.118    23758.118     365.9445     365.9445 
   13000   -8403.1827   -8403.1827   -8489.0772   -8489.0772    332.42044    332.42044    23757.942    23757.942    150.99855    150.99855 
Loop time of 35.8109 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.413 ns/day, 9.947 hours/ns, 27.924 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.642     | 35.642     | 35.642     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046335   | 0.046335   | 0.046335   |   0.0 |  0.13
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.11082    | 0.11082    | 0.11082    |   0.0 |  0.31
Other   |            | 0.01131    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128052.0 ave      128052 max      128052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128052
Ave neighs/atom = 64.026000
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 = 333.706322054055, Press = -0.210169499789551
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8403.1827   -8403.1827   -8489.0772   -8489.0772    332.42044    332.42044    23757.942    23757.942    150.99855    150.99855 
   14000   -8401.2659   -8401.2659   -8487.2979   -8487.2979    332.95266    332.95266    23768.405    23768.405   -407.72676   -407.72676 
Loop time of 35.7968 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.414 ns/day, 9.944 hours/ns, 27.935 timesteps/s
82.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.663     | 35.663     | 35.663     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026358   | 0.026358   | 0.026358   |   0.0 |  0.07
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.096391   | 0.096391   | 0.096391   |   0.0 |  0.27
Other   |            | 0.01117    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128046.0 ave      128046 max      128046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128046
Ave neighs/atom = 64.023000
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 = 333.719095346816, Press = -2.11478988408582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8401.2659   -8401.2659   -8487.2979   -8487.2979    332.95266    332.95266    23768.405    23768.405   -407.72676   -407.72676 
   15000   -8405.1831   -8405.1831   -8491.4674   -8491.4674    333.92926    333.92926    23757.829    23757.829   -244.60422   -244.60422 
Loop time of 34.9436 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.473 ns/day, 9.707 hours/ns, 28.618 timesteps/s
84.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.793     | 34.793     | 34.793     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046416   | 0.046416   | 0.046416   |   0.0 |  0.13
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.092835   | 0.092835   | 0.092835   |   0.0 |  0.27
Other   |            | 0.01112    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128068.0 ave      128068 max      128068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128068
Ave neighs/atom = 64.034000
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 = 333.967966655784, Press = 2.69845939147625
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8405.1831   -8405.1831   -8491.4674   -8491.4674    333.92926    333.92926    23757.829    23757.829   -244.60422   -244.60422 
   16000   -8402.3241   -8402.3241   -8488.0377   -8488.0377     331.7206     331.7206    23741.855    23741.855    1372.5375    1372.5375 
Loop time of 34.8561 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.479 ns/day, 9.682 hours/ns, 28.689 timesteps/s
85.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.654     | 34.654     | 34.654     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026661   | 0.026661   | 0.026661   |   0.0 |  0.08
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.1638     | 0.1638     | 0.1638     |   0.0 |  0.47
Other   |            | 0.01117    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128054.0 ave      128054 max      128054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128054
Ave neighs/atom = 64.027000
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 = 333.940951705266, Press = 0.688345730699631
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8402.3241   -8402.3241   -8488.0377   -8488.0377     331.7206     331.7206    23741.855    23741.855    1372.5375    1372.5375 
   17000   -8405.4035   -8405.4035   -8490.9863   -8490.9863    331.21448    331.21448    23753.263    23753.263   -24.249187   -24.249187 
Loop time of 38.4318 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.248 ns/day, 10.676 hours/ns, 26.020 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.28      | 38.28      | 38.28      |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026587   | 0.026587   | 0.026587   |   0.0 |  0.07
Output  | 3.21e-05   | 3.21e-05   | 3.21e-05   |   0.0 |  0.00
Modify  | 0.11106    | 0.11106    | 0.11106    |   0.0 |  0.29
Other   |            | 0.01418    |            |       |  0.04

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128084.0 ave      128084 max      128084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128084
Ave neighs/atom = 64.042000
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 = 333.667003094177, Press = -4.70421545642991
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8405.4035   -8405.4035   -8490.9863   -8490.9863    331.21448    331.21448    23753.263    23753.263   -24.249187   -24.249187 
   18000   -8403.7803   -8403.7803   -8489.9309   -8489.9309    333.41164    333.41164    23790.507    23790.507   -2290.1453   -2290.1453 
Loop time of 33.1122 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.609 ns/day, 9.198 hours/ns, 30.200 timesteps/s
89.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.964     | 32.964     | 32.964     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026579   | 0.026579   | 0.026579   |   0.0 |  0.08
Output  | 2.8e-05    | 2.8e-05    | 2.8e-05    |   0.0 |  0.00
Modify  | 0.11042    | 0.11042    | 0.11042    |   0.0 |  0.33
Other   |            | 0.01121    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128098.0 ave      128098 max      128098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128098
Ave neighs/atom = 64.049000
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 = 333.54788666671, Press = -2.1789207706055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8403.7803   -8403.7803   -8489.9309   -8489.9309    333.41164    333.41164    23790.507    23790.507   -2290.1453   -2290.1453 
   19000   -8403.7993   -8403.7993   -8491.5227   -8491.5227    339.49863    339.49863    23752.447    23752.447    127.40782    127.40782 
Loop time of 34.5069 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.504 ns/day, 9.585 hours/ns, 28.980 timesteps/s
86.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.357     | 34.357     | 34.357     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027258   | 0.027258   | 0.027258   |   0.0 |  0.08
Output  | 2.72e-05   | 2.72e-05   | 2.72e-05   |   0.0 |  0.00
Modify  | 0.11162    | 0.11162    | 0.11162    |   0.0 |  0.32
Other   |            | 0.01128    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128042.0 ave      128042 max      128042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128042
Ave neighs/atom = 64.021000
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 = 333.470741309456, Press = 5.52282910361904
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8403.7993   -8403.7993   -8491.5227   -8491.5227    339.49863    339.49863    23752.447    23752.447    127.40782    127.40782 
   20000   -8399.0544   -8399.0544   -8487.9816   -8487.9816    344.15749    344.15749    23725.678    23725.678    2674.1131    2674.1131 
Loop time of 34.5314 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.502 ns/day, 9.592 hours/ns, 28.959 timesteps/s
86.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.383     | 34.383     | 34.383     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026422   | 0.026422   | 0.026422   |   0.0 |  0.08
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.11067    | 0.11067    | 0.11067    |   0.0 |  0.32
Other   |            | 0.01136    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128060.0 ave      128060 max      128060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128060
Ave neighs/atom = 64.030000
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 = 333.597340169569, Press = -2.47459177850544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8399.0544   -8399.0544   -8487.9816   -8487.9816    344.15749    344.15749    23725.678    23725.678    2674.1131    2674.1131 
   21000   -8405.7808   -8405.7808   -8491.4858   -8491.4858    331.68723    331.68723     23778.07     23778.07   -1826.4054   -1826.4054 
Loop time of 36.9235 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.340 ns/day, 10.257 hours/ns, 27.083 timesteps/s
80.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.763     | 36.763     | 36.763     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046324   | 0.046324   | 0.046324   |   0.0 |  0.13
Output  | 4.53e-05   | 4.53e-05   | 4.53e-05   |   0.0 |  0.00
Modify  | 0.10265    | 0.10265    | 0.10265    |   0.0 |  0.28
Other   |            | 0.0112     |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128100.0 ave      128100 max      128100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128100
Ave neighs/atom = 64.050000
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 = 333.607780929598, Press = -2.43554084016359
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8405.7808   -8405.7808   -8491.4858   -8491.4858    331.68723    331.68723     23778.07     23778.07   -1826.4054   -1826.4054 
   22000   -8403.1913   -8403.1913   -8490.6244   -8490.6244     338.3754     338.3754    23769.366    23769.366   -903.72602   -903.72602 
Loop time of 33.9958 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.541 ns/day, 9.443 hours/ns, 29.415 timesteps/s
87.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.866     | 33.866     | 33.866     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026285   | 0.026285   | 0.026285   |   0.0 |  0.08
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.09202    | 0.09202    | 0.09202    |   0.0 |  0.27
Other   |            | 0.01116    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128044.0 ave      128044 max      128044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128044
Ave neighs/atom = 64.022000
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 = 333.557331882191, Press = 1.01017652867374
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8403.1913   -8403.1913   -8490.6244   -8490.6244     338.3754     338.3754    23769.366    23769.366   -903.72602   -903.72602 
   23000    -8404.055    -8404.055   -8490.2126   -8490.2126    333.43889    333.43889    23744.397    23744.397    779.79237    779.79237 
Loop time of 34.2051 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.526 ns/day, 9.501 hours/ns, 29.235 timesteps/s
86.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.077     | 34.077     | 34.077     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026617   | 0.026617   | 0.026617   |   0.0 |  0.08
Output  | 2.52e-05   | 2.52e-05   | 2.52e-05   |   0.0 |  0.00
Modify  | 0.090325   | 0.090325   | 0.090325   |   0.0 |  0.26
Other   |            | 0.01123    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128030.0 ave      128030 max      128030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128030
Ave neighs/atom = 64.015000
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 = 333.358775178523, Press = 0.363254468670166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -8404.055    -8404.055   -8490.2126   -8490.2126    333.43889    333.43889    23744.397    23744.397    779.79237    779.79237 
   24000   -8406.9182   -8406.9182   -8492.2909   -8492.2909    330.40096    330.40096    23752.591    23752.591   -143.85465   -143.85465 
Loop time of 35.5809 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.428 ns/day, 9.884 hours/ns, 28.105 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.433     | 35.433     | 35.433     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026255   | 0.026255   | 0.026255   |   0.0 |  0.07
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.11039    | 0.11039    | 0.11039    |   0.0 |  0.31
Other   |            | 0.01125    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128070.0 ave      128070 max      128070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128070
Ave neighs/atom = 64.035000
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 = 333.270336488257, Press = -3.54334913313264
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8406.9182   -8406.9182   -8492.2909   -8492.2909    330.40096    330.40096    23752.591    23752.591   -143.85465   -143.85465 
   25000   -8401.2918   -8401.2918   -8488.8914   -8488.8914     339.0196     339.0196    23813.539    23813.539   -3841.8509   -3841.8509 
Loop time of 36.3392 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.378 ns/day, 10.094 hours/ns, 27.518 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    | 36.19      | 36.19      | 36.19      |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027475   | 0.027475   | 0.027475   |   0.0 |  0.08
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.11086    | 0.11086    | 0.11086    |   0.0 |  0.31
Other   |            | 0.01114    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128078.0 ave      128078 max      128078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128078
Ave neighs/atom = 64.039000
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
23757.1956987468

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0