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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.031088910996914*${_u_distance}
variable latticeconst_converted equal 3.031088910996914*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.03108891099691
Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889
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 (30.310889 30.310889 30.310889)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1

kim_interactions V
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_000
pair_coeff * * V
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 50.9415

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 27848.1293284656    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1293284656/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1293284656/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1293284656/(1*1*${_u_distance})
variable      V0_metal equal 27848.1293284656/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 27848.1293284656*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 27848.1293284656 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10529.421   -10529.421       -10600       -10600       273.15       273.15    27848.129    27848.129    2707.0828    2707.0828 
    1000   -10453.201   -10453.201   -10529.545   -10529.545    295.45863    295.45863    28071.556    28071.556   -2538.7075   -2538.7075 
Loop time of 62.1868 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.389 ns/day, 17.274 hours/ns, 16.081 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.043     | 62.043     | 62.043     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046415   | 0.046415   | 0.046415   |   0.0 |  0.07
Output  | 4.85e-05   | 4.85e-05   | 4.85e-05   |   0.0 |  0.00
Modify  | 0.085803   | 0.085803   | 0.085803   |   0.0 |  0.14
Other   |            | 0.01133    |            |       |  0.02

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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10453.201   -10453.201   -10529.545   -10529.545    295.45863    295.45863    28071.556    28071.556   -2538.7075   -2538.7075 
    2000   -10456.006   -10456.006   -10529.297   -10529.297    283.64535    283.64535    28006.911    28006.911    1063.0819    1063.0819 
Loop time of 62.2115 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.389 ns/day, 17.281 hours/ns, 16.074 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.068     | 62.068     | 62.068     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026947   | 0.026947   | 0.026947   |   0.0 |  0.04
Output  | 4.39e-05   | 4.39e-05   | 4.39e-05   |   0.0 |  0.00
Modify  | 0.1057     | 0.1057     | 0.1057     |   0.0 |  0.17
Other   |            | 0.01125    |            |       |  0.02

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:      222710.0 ave      222710 max      222710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222710
Ave neighs/atom = 111.35500
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10456.006   -10456.006   -10529.297   -10529.297    283.64535    283.64535    28006.911    28006.911    1063.0819    1063.0819 
    3000   -10455.792   -10455.792    -10526.15    -10526.15    272.29222    272.29222    28023.427    28023.427    428.61891    428.61891 
Loop time of 59.0494 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.463 ns/day, 16.403 hours/ns, 16.935 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    | 58.919     | 58.919     | 58.919     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0265     | 0.0265     | 0.0265     |   0.0 |  0.04
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.092484   | 0.092484   | 0.092484   |   0.0 |  0.16
Other   |            | 0.01134    |            |       |  0.02

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:      222680.0 ave      222680 max      222680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222680
Ave neighs/atom = 111.34000
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10455.792   -10455.792    -10526.15    -10526.15    272.29222    272.29222    28023.427    28023.427    428.61891    428.61891 
    4000   -10455.159   -10455.159   -10523.645   -10523.645    265.04481    265.04481    28036.601    28036.601   -479.80466   -479.80466 
Loop time of 64.8773 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.332 ns/day, 18.021 hours/ns, 15.414 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    | 64.695     | 64.695     | 64.695     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042333   | 0.042333   | 0.042333   |   0.0 |  0.07
Output  | 4.38e-05   | 4.38e-05   | 4.38e-05   |   0.0 |  0.00
Modify  | 0.12819    | 0.12819    | 0.12819    |   0.0 |  0.20
Other   |            | 0.01133    |            |       |  0.02

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:      222522.0 ave      222522 max      222522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222522
Ave neighs/atom = 111.26100
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10455.159   -10455.159   -10523.645   -10523.645    265.04481    265.04481    28036.601    28036.601   -479.80466   -479.80466 
    5000   -10455.351   -10455.351   -10523.985   -10523.985    265.62383    265.62383    28002.354    28002.354    1577.2486    1577.2486 
Loop time of 64.8968 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.331 ns/day, 18.027 hours/ns, 15.409 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.724     | 64.724     | 64.724     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071086   | 0.071086   | 0.071086   |   0.0 |  0.11
Output  | 4.03e-05   | 4.03e-05   | 4.03e-05   |   0.0 |  0.00
Modify  | 0.090617   | 0.090617   | 0.090617   |   0.0 |  0.14
Other   |            | 0.0115     |            |       |  0.02

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:      222336.0 ave      222336 max      222336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222336
Ave neighs/atom = 111.16800
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 = 275.643294305125, Press = -844.905173311041
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10455.351   -10455.351   -10523.985   -10523.985    265.62383    265.62383    28002.354    28002.354    1577.2486    1577.2486 
    6000   -10454.778   -10454.778   -10524.635   -10524.635     270.3539     270.3539    28068.948    28068.948   -2374.3704   -2374.3704 
Loop time of 64.1122 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.348 ns/day, 17.809 hours/ns, 15.598 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    | 63.922     | 63.922     | 63.922     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026853   | 0.026853   | 0.026853   |   0.0 |  0.04
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.15205    | 0.15205    | 0.15205    |   0.0 |  0.24
Other   |            | 0.01141    |            |       |  0.02

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:      222492.0 ave      222492 max      222492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222492
Ave neighs/atom = 111.24600
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 = 272.764409086292, Press = -12.1624298544161
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10454.778   -10454.778   -10524.635   -10524.635     270.3539     270.3539    28068.948    28068.948   -2374.3704   -2374.3704 
    7000   -10457.055   -10457.055   -10530.157   -10530.157    282.91312    282.91312    27977.846    27977.846     2525.388     2525.388 
Loop time of 62.7696 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.376 ns/day, 17.436 hours/ns, 15.931 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.577     | 62.577     | 62.577     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026762   | 0.026762   | 0.026762   |   0.0 |  0.04
Output  | 3.34e-05   | 3.34e-05   | 3.34e-05   |   0.0 |  0.00
Modify  | 0.15347    | 0.15347    | 0.15347    |   0.0 |  0.24
Other   |            | 0.01228    |            |       |  0.02

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:      222324.0 ave      222324 max      222324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222324
Ave neighs/atom = 111.16200
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 = 273.111842260249, Press = -22.2491418158566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10457.055   -10457.055   -10530.157   -10530.157    282.91312    282.91312    27977.846    27977.846     2525.388     2525.388 
    8000   -10453.844   -10453.844   -10527.611   -10527.611    285.48699    285.48699    28055.691    28055.691   -1464.8583   -1464.8583 
Loop time of 62.019 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.393 ns/day, 17.228 hours/ns, 16.124 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.83      | 61.83      | 61.83      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026796   | 0.026796   | 0.026796   |   0.0 |  0.04
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.1308     | 0.1308     | 0.1308     |   0.0 |  0.21
Other   |            | 0.03148    |            |       |  0.05

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:      222834.0 ave      222834 max      222834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222834
Ave neighs/atom = 111.41700
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 = 273.236105820118, Press = -15.1277327103649
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10453.844   -10453.844   -10527.611   -10527.611    285.48699    285.48699    28055.691    28055.691   -1464.8583   -1464.8583 
    9000    -10456.37    -10456.37   -10526.868   -10526.868    272.83275    272.83275    28014.362    28014.362    499.78442    499.78442 
Loop time of 63.0493 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.370 ns/day, 17.514 hours/ns, 15.861 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.901     | 62.901     | 62.901     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026617   | 0.026617   | 0.026617   |   0.0 |  0.04
Output  | 4.16e-05   | 4.16e-05   | 4.16e-05   |   0.0 |  0.00
Modify  | 0.11008    | 0.11008    | 0.11008    |   0.0 |  0.17
Other   |            | 0.01126    |            |       |  0.02

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:      222686.0 ave      222686 max      222686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222686
Ave neighs/atom = 111.34300
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 = 273.328496810424, Press = -7.40355823357871
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -10456.37    -10456.37   -10526.868   -10526.868    272.83275    272.83275    28014.362    28014.362    499.78442    499.78442 
   10000     -10455.1     -10455.1   -10524.608   -10524.608    269.00484    269.00484    28033.545    28033.545   -199.28229   -199.28229 
Loop time of 62.4093 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.384 ns/day, 17.336 hours/ns, 16.023 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.26      | 62.26      | 62.26      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026763   | 0.026763   | 0.026763   |   0.0 |  0.04
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.11071    | 0.11071    | 0.11071    |   0.0 |  0.18
Other   |            | 0.01137    |            |       |  0.02

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:      222474.0 ave      222474 max      222474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222474
Ave neighs/atom = 111.23700
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 = 273.155750467717, Press = -11.2849290523119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000     -10455.1     -10455.1   -10524.608   -10524.608    269.00484    269.00484    28033.545    28033.545   -199.28229   -199.28229 
   11000   -10456.133   -10456.133   -10524.276   -10524.276    263.71834    263.71834    28023.314    28023.314     360.2878     360.2878 
Loop time of 66.323 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.303 ns/day, 18.423 hours/ns, 15.078 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.146     | 66.146     | 66.146     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060704   | 0.060704   | 0.060704   |   0.0 |  0.09
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.10481    | 0.10481    | 0.10481    |   0.0 |  0.16
Other   |            | 0.01124    |            |       |  0.02

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:      222376.0 ave      222376 max      222376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222376
Ave neighs/atom = 111.18800
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 = 273.133877264281, Press = -5.35252525903404
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10456.133   -10456.133   -10524.276   -10524.276    263.71834    263.71834    28023.314    28023.314     360.2878     360.2878 
   12000   -10456.388   -10456.388    -10525.53    -10525.53    267.58567    267.58567     28026.86     28026.86    221.13112    221.13112 
Loop time of 63.0034 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.371 ns/day, 17.501 hours/ns, 15.872 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.794     | 62.794     | 62.794     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066965   | 0.066965   | 0.066965   |   0.0 |  0.11
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.090683   | 0.090683   | 0.090683   |   0.0 |  0.14
Other   |            | 0.05148    |            |       |  0.08

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:      222476.0 ave      222476 max      222476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222476
Ave neighs/atom = 111.23800
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 = 273.159224824295, Press = -8.53242081231756
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10456.388   -10456.388    -10525.53    -10525.53    267.58567    267.58567     28026.86     28026.86    221.13112    221.13112 
   13000   -10458.725   -10458.725   -10527.302   -10527.302    265.40057    265.40057    28028.689    28028.689   -298.42672   -298.42672 
Loop time of 62.1335 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.391 ns/day, 17.259 hours/ns, 16.094 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    | 61.973     | 61.973     | 61.973     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026617   | 0.026617   | 0.026617   |   0.0 |  0.04
Output  | 3.29e-05   | 3.29e-05   | 3.29e-05   |   0.0 |  0.00
Modify  | 0.12213    | 0.12213    | 0.12213    |   0.0 |  0.20
Other   |            | 0.01125    |            |       |  0.02

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:      222586.0 ave      222586 max      222586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222586
Ave neighs/atom = 111.29300
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 = 273.223358981038, Press = -4.59878685583216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -10458.725   -10458.725   -10527.302   -10527.302    265.40057    265.40057    28028.689    28028.689   -298.42672   -298.42672 
   14000   -10454.737   -10454.737   -10526.389   -10526.389    277.30118    277.30118    28014.847    28014.847    670.79731    670.79731 
Loop time of 61.1234 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.414 ns/day, 16.979 hours/ns, 16.360 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    | 60.975     | 60.975     | 60.975     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026765   | 0.026765   | 0.026765   |   0.0 |  0.04
Output  | 3.18e-05   | 3.18e-05   | 3.18e-05   |   0.0 |  0.00
Modify  | 0.11034    | 0.11034    | 0.11034    |   0.0 |  0.18
Other   |            | 0.01128    |            |       |  0.02

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:      222662.0 ave      222662 max      222662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222662
Ave neighs/atom = 111.33100
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 = 273.04341632465, Press = -6.97139282997638
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10454.737   -10454.737   -10526.389   -10526.389    277.30118    277.30118    28014.847    28014.847    670.79731    670.79731 
   15000   -10455.799   -10455.799   -10526.134   -10526.134    272.20371    272.20371    28066.514    28066.514   -2166.6212   -2166.6212 
Loop time of 61.3577 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.408 ns/day, 17.044 hours/ns, 16.298 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    | 61.209     | 61.209     | 61.209     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026789   | 0.026789   | 0.026789   |   0.0 |  0.04
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.11013    | 0.11013    | 0.11013    |   0.0 |  0.18
Other   |            | 0.01135    |            |       |  0.02

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:      222594.0 ave      222594 max      222594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222594
Ave neighs/atom = 111.29700
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 = 273.000881772863, Press = -5.24802109052497
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10455.799   -10455.799   -10526.134   -10526.134    272.20371    272.20371    28066.514    28066.514   -2166.6212   -2166.6212 
   16000    -10453.69    -10453.69    -10521.29    -10521.29    261.61683    261.61683    27978.413    27978.413    2931.7728    2931.7728 
Loop time of 60.6545 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.424 ns/day, 16.848 hours/ns, 16.487 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.464     | 60.464     | 60.464     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0468     | 0.0468     | 0.0468     |   0.0 |  0.08
Output  | 3.29e-05   | 3.29e-05   | 3.29e-05   |   0.0 |  0.00
Modify  | 0.13223    | 0.13223    | 0.13223    |   0.0 |  0.22
Other   |            | 0.0113     |            |       |  0.02

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:      222464.0 ave      222464 max      222464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222464
Ave neighs/atom = 111.23200
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 = 273.251977500665, Press = -2.82870960714154
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -10453.69    -10453.69    -10521.29    -10521.29    261.61683    261.61683    27978.413    27978.413    2931.7728    2931.7728 
   17000   -10456.239   -10456.239   -10526.999   -10526.999    273.84926    273.84926    28065.513    28065.513   -2095.1779   -2095.1779 
Loop time of 61.7231 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.400 ns/day, 17.145 hours/ns, 16.201 timesteps/s
80.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.535     | 61.535     | 61.535     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026447   | 0.026447   | 0.026447   |   0.0 |  0.04
Output  | 3.26e-05   | 3.26e-05   | 3.26e-05   |   0.0 |  0.00
Modify  | 0.1503     | 0.1503     | 0.1503     |   0.0 |  0.24
Other   |            | 0.01136    |            |       |  0.02

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:      222422.0 ave      222422 max      222422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222422
Ave neighs/atom = 111.21100
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 = 273.332913614379, Press = -6.19451560103038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -10456.239   -10456.239   -10526.999   -10526.999    273.84926    273.84926    28065.513    28065.513   -2095.1779   -2095.1779 
   18000   -10454.623   -10454.623   -10524.572   -10524.572    270.71157    270.71157    28018.624    28018.624    558.04941    558.04941 
Loop time of 58.7783 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.470 ns/day, 16.327 hours/ns, 17.013 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.63      | 58.63      | 58.63      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026789   | 0.026789   | 0.026789   |   0.0 |  0.05
Output  | 3.23e-05   | 3.23e-05   | 3.23e-05   |   0.0 |  0.00
Modify  | 0.11005    | 0.11005    | 0.11005    |   0.0 |  0.19
Other   |            | 0.01119    |            |       |  0.02

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:      222488.0 ave      222488 max      222488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222488
Ave neighs/atom = 111.24400
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 = 273.463984127065, Press = -2.15126734639978
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -10454.623   -10454.623   -10524.572   -10524.572    270.71157    270.71157    28018.624    28018.624    558.04941    558.04941 
   19000   -10459.397   -10459.397   -10527.089   -10527.089    261.97237    261.97237    28023.818    28023.818    37.465128    37.465128 
Loop time of 55.2685 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.563 ns/day, 15.352 hours/ns, 18.093 timesteps/s
90.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.12      | 55.12      | 55.12      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026565   | 0.026565   | 0.026565   |   0.0 |  0.05
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.11013    | 0.11013    | 0.11013    |   0.0 |  0.20
Other   |            | 0.01134    |            |       |  0.02

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:      222476.0 ave      222476 max      222476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222476
Ave neighs/atom = 111.23800
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 = 273.33173842602, Press = -4.4433090054804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -10459.397   -10459.397   -10527.089   -10527.089    261.97237    261.97237    28023.818    28023.818    37.465128    37.465128 
   20000    -10455.37    -10455.37   -10526.858   -10526.858    276.66602    276.66602    28032.926    28032.926   -298.63236   -298.63236 
Loop time of 56.1282 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.539 ns/day, 15.591 hours/ns, 17.816 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    | 55.98      | 55.98      | 55.98      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026569   | 0.026569   | 0.026569   |   0.0 |  0.05
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.10997    | 0.10997    | 0.10997    |   0.0 |  0.20
Other   |            | 0.01129    |            |       |  0.02

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:      222592.0 ave      222592 max      222592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222592
Ave neighs/atom = 111.29600
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 = 273.215498834643, Press = -3.81288185438167
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -10455.37    -10455.37   -10526.858   -10526.858    276.66602    276.66602    28032.926    28032.926   -298.63236   -298.63236 
   21000   -10457.435   -10457.435   -10525.792   -10525.792    264.55033    264.55033    28014.098    28014.098    592.35563    592.35563 
Loop time of 52.4283 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.648 ns/day, 14.563 hours/ns, 19.074 timesteps/s
95.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.3       | 52.3       | 52.3       |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026633   | 0.026633   | 0.026633   |   0.0 |  0.05
Output  | 5.68e-05   | 5.68e-05   | 5.68e-05   |   0.0 |  0.00
Modify  | 0.090779   | 0.090779   | 0.090779   |   0.0 |  0.17
Other   |            | 0.01126    |            |       |  0.02

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:      222592.0 ave      222592 max      222592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222592
Ave neighs/atom = 111.29600
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 = 273.206453676367, Press = -3.14612608073577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -10457.435   -10457.435   -10525.792   -10525.792    264.55033    264.55033    28014.098    28014.098    592.35563    592.35563 
   22000   -10455.628   -10455.628   -10525.459   -10525.459    270.25187    270.25187      28043.6      28043.6   -983.17232   -983.17232 
Loop time of 52.3396 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.651 ns/day, 14.539 hours/ns, 19.106 timesteps/s
95.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.211     | 52.211     | 52.211     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026892   | 0.026892   | 0.026892   |   0.0 |  0.05
Output  | 2.61e-05   | 2.61e-05   | 2.61e-05   |   0.0 |  0.00
Modify  | 0.090567   | 0.090567   | 0.090567   |   0.0 |  0.17
Other   |            | 0.01125    |            |       |  0.02

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:      222490.0 ave      222490 max      222490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222490
Ave neighs/atom = 111.24500
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 = 273.274406857134, Press = -3.0881256043233
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -10455.628   -10455.628   -10525.459   -10525.459    270.25187    270.25187      28043.6      28043.6   -983.17232   -983.17232 
   23000   -10455.905   -10455.905    -10526.52    -10526.52    273.28764    273.28764    28005.133    28005.133    1114.0739    1114.0739 
Loop time of 51.5424 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.676 ns/day, 14.317 hours/ns, 19.402 timesteps/s
96.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.412     | 51.412     | 51.412     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026655   | 0.026655   | 0.026655   |   0.0 |  0.05
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.092162   | 0.092162   | 0.092162   |   0.0 |  0.18
Other   |            | 0.01127    |            |       |  0.02

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:      222424.0 ave      222424 max      222424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222424
Ave neighs/atom = 111.21200
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 = 273.348700706937, Press = -2.13471263443387
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -10455.905   -10455.905    -10526.52    -10526.52    273.28764    273.28764    28005.133    28005.133    1114.0739    1114.0739 
   24000   -10455.748   -10455.748   -10525.309   -10525.309    269.20912    269.20912    28048.044    28048.044    -1125.221    -1125.221 
Loop time of 52.7475 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.638 ns/day, 14.652 hours/ns, 18.958 timesteps/s
93.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.619     | 52.619     | 52.619     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026776   | 0.026776   | 0.026776   |   0.0 |  0.05
Output  | 2.4e-05    | 2.4e-05    | 2.4e-05    |   0.0 |  0.00
Modify  | 0.09003    | 0.09003    | 0.09003    |   0.0 |  0.17
Other   |            | 0.01135    |            |       |  0.02

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:      222632.0 ave      222632 max      222632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222632
Ave neighs/atom = 111.31600
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 = 273.444853139188, Press = -4.83703510151194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -10455.748   -10455.748   -10525.309   -10525.309    269.20912    269.20912    28048.044    28048.044    -1125.221    -1125.221 
   25000   -10457.208   -10457.208   -10527.161   -10527.161    270.72799    270.72799    28015.756    28015.756    419.35071    419.35071 
Loop time of 53.2567 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.622 ns/day, 14.794 hours/ns, 18.777 timesteps/s
93.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.107     | 53.107     | 53.107     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026728   | 0.026728   | 0.026728   |   0.0 |  0.05
Output  | 2.53e-05   | 2.53e-05   | 2.53e-05   |   0.0 |  0.00
Modify  | 0.11147    | 0.11147    | 0.11147    |   0.0 |  0.21
Other   |            | 0.01143    |            |       |  0.02

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:      222334.0 ave      222334 max      222334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222334
Ave neighs/atom = 111.16700
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 = 273.436021755984, Press = -0.527042262969652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -10457.208   -10457.208   -10527.161   -10527.161    270.72799    270.72799    28015.756    28015.756    419.35071    419.35071 
   26000   -10455.533   -10455.533   -10524.325   -10524.325    266.23371    266.23371    28019.207    28019.207    576.53426    576.53426 
Loop time of 53.9098 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.603 ns/day, 14.975 hours/ns, 18.550 timesteps/s
92.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.742     | 53.742     | 53.742     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026801   | 0.026801   | 0.026801   |   0.0 |  0.05
Output  | 5.88e-05   | 5.88e-05   | 5.88e-05   |   0.0 |  0.00
Modify  | 0.12958    | 0.12958    | 0.12958    |   0.0 |  0.24
Other   |            | 0.01125    |            |       |  0.02

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:      222556.0 ave      222556 max      222556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222556
Ave neighs/atom = 111.27800
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 = 273.440519629094, Press = -5.3224372328882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -10455.533   -10455.533   -10524.325   -10524.325    266.23371    266.23371    28019.207    28019.207    576.53426    576.53426 
   27000   -10454.074   -10454.074   -10524.659   -10524.659    273.16971    273.16971    28049.768    28049.768   -1143.4504   -1143.4504 
Loop time of 54.2325 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.593 ns/day, 15.065 hours/ns, 18.439 timesteps/s
92.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.102     | 54.102     | 54.102     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026667   | 0.026667   | 0.026667   |   0.0 |  0.05
Output  | 4.57e-05   | 4.57e-05   | 4.57e-05   |   0.0 |  0.00
Modify  | 0.091319   | 0.091319   | 0.091319   |   0.0 |  0.17
Other   |            | 0.01251    |            |       |  0.02

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:      222486.0 ave      222486 max      222486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222486
Ave neighs/atom = 111.24300
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 = 273.418888740042, Press = -0.309178803513692
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -10454.074   -10454.074   -10524.659   -10524.659    273.16971    273.16971    28049.768    28049.768   -1143.4504   -1143.4504 
   28000   -10460.066   -10460.066   -10529.553   -10529.553    268.92375    268.92375    28005.127    28005.127    765.86698    765.86698 
Loop time of 52.7652 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.637 ns/day, 14.657 hours/ns, 18.952 timesteps/s
94.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.636     | 52.636     | 52.636     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026637   | 0.026637   | 0.026637   |   0.0 |  0.05
Output  | 3.21e-05   | 3.21e-05   | 3.21e-05   |   0.0 |  0.00
Modify  | 0.090888   | 0.090888   | 0.090888   |   0.0 |  0.17
Other   |            | 0.01127    |            |       |  0.02

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:      222398.0 ave      222398 max      222398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222398
Ave neighs/atom = 111.19900
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 = 273.371294500097, Press = -3.32437117205077
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -10460.066   -10460.066   -10529.553   -10529.553    268.92375    268.92375    28005.127    28005.127    765.86698    765.86698 
   29000    -10453.52    -10453.52   -10524.835   -10524.835    275.99723    275.99723    28044.834    28044.834   -834.72282   -834.72282 
Loop time of 53.0824 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.628 ns/day, 14.745 hours/ns, 18.839 timesteps/s
93.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.954     | 52.954     | 52.954     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026514   | 0.026514   | 0.026514   |   0.0 |  0.05
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.089973   | 0.089973   | 0.089973   |   0.0 |  0.17
Other   |            | 0.01147    |            |       |  0.02

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:      222712.0 ave      222712 max      222712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222712
Ave neighs/atom = 111.35600
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 = 273.290371628046, Press = -2.17019757044318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -10453.52    -10453.52   -10524.835   -10524.835    275.99723    275.99723    28044.834    28044.834   -834.72282   -834.72282 
   30000    -10456.84    -10456.84   -10525.301   -10525.301    264.94809    264.94809    28010.804    28010.804    959.50946    959.50946 
Loop time of 53.1381 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.626 ns/day, 14.761 hours/ns, 18.819 timesteps/s
93.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.989     | 52.989     | 52.989     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046596   | 0.046596   | 0.046596   |   0.0 |  0.09
Output  | 3.17e-05   | 3.17e-05   | 3.17e-05   |   0.0 |  0.00
Modify  | 0.091261   | 0.091261   | 0.091261   |   0.0 |  0.17
Other   |            | 0.01132    |            |       |  0.02

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:      222352.0 ave      222352 max      222352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222352
Ave neighs/atom = 111.17600
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 = 273.272900961296, Press = -2.17614932501688
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -10456.84    -10456.84   -10525.301   -10525.301    264.94809    264.94809    28010.804    28010.804    959.50946    959.50946 
   31000   -10455.612   -10455.612   -10526.411   -10526.411    273.99763    273.99763    28042.977    28042.977   -905.72356   -905.72356 
Loop time of 52.2093 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.655 ns/day, 14.503 hours/ns, 19.154 timesteps/s
95.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.071     | 52.071     | 52.071     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026504   | 0.026504   | 0.026504   |   0.0 |  0.05
Output  | 3.28e-05   | 3.28e-05   | 3.28e-05   |   0.0 |  0.00
Modify  | 0.10069    | 0.10069    | 0.10069    |   0.0 |  0.19
Other   |            | 0.01134    |            |       |  0.02

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:      222474.0 ave      222474 max      222474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222474
Ave neighs/atom = 111.23700
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 = 273.291625173463, Press = -3.08347237369383
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -10455.612   -10455.612   -10526.411   -10526.411    273.99763    273.99763    28042.977    28042.977   -905.72356   -905.72356 
   32000   -10456.339   -10456.339   -10526.214   -10526.214    270.42437    270.42437    28002.565    28002.565    1236.1901    1236.1901 
Loop time of 52.7057 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.639 ns/day, 14.640 hours/ns, 18.973 timesteps/s
94.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.576     | 52.576     | 52.576     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026691   | 0.026691   | 0.026691   |   0.0 |  0.05
Output  | 3.96e-05   | 3.96e-05   | 3.96e-05   |   0.0 |  0.00
Modify  | 0.090535   | 0.090535   | 0.090535   |   0.0 |  0.17
Other   |            | 0.01203    |            |       |  0.02

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:      222400.0 ave      222400 max      222400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222400
Ave neighs/atom = 111.20000
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
28027.5586578332

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0