# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 3.9946083426475534*${_u_distance}
variable latticeconst_converted equal 3.9946083426475534*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.99460834264755
Lattice spacing in x,y,z = 3.99461 3.99461 3.99461
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.9461 39.9461 39.9461)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000348091 secs

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

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 63741.5491299752    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 63741.5491299752/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 63741.5491299752/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 63741.5491299752/(1*1*${_u_distance})
variable      V0_metal equal 63741.5491299752/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 63741.5491299752*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 63741.5491299752 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 7.6001
  ghost atom cutoff = 7.6001
  binsize = 3.80005, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6001
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12977.587   -12977.587   -13139.458   -13139.458       313.15       313.15    63741.549    63741.549    2712.4752    2712.4752 
    1000   -12799.354   -12799.354   -12961.095   -12961.095     312.8991     312.8991    65531.957    65531.957   -79.922001   -79.922001 
Loop time of 66.039 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.308 ns/day, 18.344 hours/ns, 15.143 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.44      | 65.44      | 65.44      |   0.0 | 99.09
Neigh   | 0.05381    | 0.05381    | 0.05381    |   0.0 |  0.08
Comm    | 0.17951    | 0.17951    | 0.17951    |   0.0 |  0.27
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.34617    | 0.34617    | 0.34617    |   0.0 |  0.52
Other   |            | 0.01983    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  473156 ave 473156 max 473156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473156
Ave neighs/atom = 118.289
Neighbor list builds = 1
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12799.354   -12799.354   -12961.095   -12961.095     312.8991     312.8991    65531.957    65531.957   -79.922001   -79.922001 
    2000   -12814.964   -12814.964   -12973.786   -12973.786    307.25294    307.25294    65487.708    65487.708   -315.63966   -315.63966 
Loop time of 66.9178 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.291 ns/day, 18.588 hours/ns, 14.944 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.404     | 66.404     | 66.404     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098821   | 0.098821   | 0.098821   |   0.0 |  0.15
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.3753     | 0.3753     | 0.3753     |   0.0 |  0.56
Other   |            | 0.03981    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  463690 ave 463690 max 463690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463690
Ave neighs/atom = 115.922
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12814.964   -12814.964   -12973.786   -12973.786    307.25294    307.25294    65487.708    65487.708   -315.63966   -315.63966 
    3000   -12806.667   -12806.667   -12971.899   -12971.899    319.65142    319.65142    65473.788    65473.788    24.647625    24.647625 
Loop time of 67.6653 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.277 ns/day, 18.796 hours/ns, 14.779 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.031     | 67.031     | 67.031     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11876    | 0.11876    | 0.11876    |   0.0 |  0.18
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.41579    | 0.41579    | 0.41579    |   0.0 |  0.61
Other   |            | 0.09999    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  465648 ave 465648 max 465648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 465648
Ave neighs/atom = 116.412
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12806.667   -12806.667   -12971.899   -12971.899    319.65142    319.65142    65473.788    65473.788    24.647625    24.647625 
    4000   -12811.052   -12811.052    -12971.44    -12971.44    310.28156    310.28156    65447.981    65447.981    7.3513472    7.3513472 
Loop time of 68.6994 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.258 ns/day, 19.083 hours/ns, 14.556 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.287     | 68.287     | 68.287     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058332   | 0.058332   | 0.058332   |   0.0 |  0.08
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.29409    | 0.29409    | 0.29409    |   0.0 |  0.43
Other   |            | 0.05968    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  465862 ave 465862 max 465862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 465862
Ave neighs/atom = 116.466
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12811.052   -12811.052    -12971.44    -12971.44    310.28156    310.28156    65447.981    65447.981    7.3513472    7.3513472 
    5000   -12810.948   -12810.948    -12973.83    -12973.83    315.10769    315.10769    65445.845    65445.845    55.879766    55.879766 
Loop time of 67.1902 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.286 ns/day, 18.664 hours/ns, 14.883 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.603     | 66.603     | 66.603     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13147    | 0.13147    | 0.13147    |   0.0 |  0.20
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41588    | 0.41588    | 0.41588    |   0.0 |  0.62
Other   |            | 0.03961    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  465990 ave 465990 max 465990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 465990
Ave neighs/atom = 116.498
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 = 315.406392096479, Press = 96.9162284320477
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12810.948   -12810.948    -12973.83    -12973.83    315.10769    315.10769    65445.845    65445.845    55.879766    55.879766 
    6000   -12809.492   -12809.492   -12970.422   -12970.422    311.32984    311.32984    65481.347    65481.347   -179.61031   -179.61031 
Loop time of 76.6372 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.127 ns/day, 21.288 hours/ns, 13.048 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.067     | 76.067     | 76.067     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078135   | 0.078135   | 0.078135   |   0.0 |  0.10
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.47238    | 0.47238    | 0.47238    |   0.0 |  0.62
Other   |            | 0.01967    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  466498 ave 466498 max 466498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 466498
Ave neighs/atom = 116.624
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 = 312.624169213, Press = 24.3929614541063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12809.492   -12809.492   -12970.422   -12970.422    311.32984    311.32984    65481.347    65481.347   -179.61031   -179.61031 
    7000   -12811.057   -12811.057   -12972.966   -12972.966     313.2242     313.2242    65570.346    65570.346   -662.98281   -662.98281 
Loop time of 74.5936 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.158 ns/day, 20.720 hours/ns, 13.406 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.046     | 74.046     | 74.046     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077499   | 0.077499   | 0.077499   |   0.0 |  0.10
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.41069    | 0.41069    | 0.41069    |   0.0 |  0.55
Other   |            | 0.05927    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  465428 ave 465428 max 465428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 465428
Ave neighs/atom = 116.357
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 = 313.101944510139, Press = -10.8978168132358
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12811.057   -12811.057   -12972.966   -12972.966     313.2242     313.2242    65570.346    65570.346   -662.98281   -662.98281 
    8000    -12805.95    -12805.95   -12971.038   -12971.038     319.3732     319.3732    65345.604    65345.604    759.17725    759.17725 
Loop time of 73.1928 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.180 ns/day, 20.331 hours/ns, 13.663 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.809     | 72.809     | 72.809     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068027   | 0.068027   | 0.068027   |   0.0 |  0.09
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.29664    | 0.29664    | 0.29664    |   0.0 |  0.41
Other   |            | 0.01937    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  464664 ave 464664 max 464664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 464664
Ave neighs/atom = 116.166
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 = 312.846038025164, Press = -3.04661114263867
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -12805.95    -12805.95   -12971.038   -12971.038     319.3732     319.3732    65345.604    65345.604    759.17725    759.17725 
    9000   -12811.146   -12811.146   -12971.897   -12971.897    310.98217    310.98217    65430.218    65430.218    138.66132    138.66132 
Loop time of 73.8959 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.169 ns/day, 20.527 hours/ns, 13.533 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.382     | 73.382     | 73.382     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13768    | 0.13768    | 0.13768    |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3568     | 0.3568     | 0.3568     |   0.0 |  0.48
Other   |            | 0.01956    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  468026 ave 468026 max 468026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468026
Ave neighs/atom = 117.007
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 = 313.173078378053, Press = 9.70082302901138
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12811.146   -12811.146   -12971.897   -12971.897    310.98217    310.98217    65430.218    65430.218    138.66132    138.66132 
   10000   -12806.129   -12806.129   -12969.035   -12969.035    315.15262    315.15262    65587.806    65587.806   -667.69857   -667.69857 
Loop time of 85.1999 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.014 ns/day, 23.667 hours/ns, 11.737 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.483     | 84.483     | 84.483     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098308   | 0.098308   | 0.098308   |   0.0 |  0.12
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.59863    | 0.59863    | 0.59863    |   0.0 |  0.70
Other   |            | 0.01952    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  466854 ave 466854 max 466854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 466854
Ave neighs/atom = 116.713
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 = 313.402841540552, Press = -0.0733270766066334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12806.129   -12806.129   -12969.035   -12969.035    315.15262    315.15262    65587.806    65587.806   -667.69857   -667.69857 
   11000   -12809.348   -12809.348   -12972.114   -12972.114    314.88124    314.88124    65449.785    65449.785    94.519465    94.519465 
Loop time of 85.1468 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.015 ns/day, 23.652 hours/ns, 11.744 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.428     | 84.428     | 84.428     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11846    | 0.11846    | 0.11846    |   0.0 |  0.14
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.55949    | 0.55949    | 0.55949    |   0.0 |  0.66
Other   |            | 0.04039    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  463748 ave 463748 max 463748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 463748
Ave neighs/atom = 115.937
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 = 313.1935595474, Press = -2.17453963387959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12809.348   -12809.348   -12972.114   -12972.114    314.88124    314.88124    65449.785    65449.785    94.519465    94.519465 
   12000   -12809.422   -12809.422   -12970.565   -12970.565    311.74124    311.74124    65404.413    65404.413    348.11212    348.11212 
Loop time of 85.1693 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.014 ns/day, 23.658 hours/ns, 11.741 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.452     | 84.452     | 84.452     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15835    | 0.15835    | 0.15835    |   0.0 |  0.19
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.51887    | 0.51887    | 0.51887    |   0.0 |  0.61
Other   |            | 0.03968    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  466380 ave 466380 max 466380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 466380
Ave neighs/atom = 116.595
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 = 313.021701360669, Press = 2.85592880947182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12809.422   -12809.422   -12970.565   -12970.565    311.74124    311.74124    65404.413    65404.413    348.11212    348.11212 
   13000   -12811.322   -12811.322   -12970.162   -12970.162    307.28727    307.28727    65547.005    65547.005   -504.70751   -504.70751 
Loop time of 82.5347 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.047 ns/day, 22.926 hours/ns, 12.116 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.984     | 81.984     | 81.984     |   0.0 | 99.33
Neigh   | 0.033399   | 0.033399   | 0.033399   |   0.0 |  0.04
Comm    | 0.058367   | 0.058367   | 0.058367   |   0.0 |  0.07
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39968    | 0.39968    | 0.39968    |   0.0 |  0.48
Other   |            | 0.05955    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  464562 ave 464562 max 464562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 464562
Ave neighs/atom = 116.141
Neighbor list builds = 1
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 = 312.941443380674, Press = 3.81304915305378
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12811.322   -12811.322   -12970.162   -12970.162    307.28727    307.28727    65547.005    65547.005   -504.70751   -504.70751 
   14000   -12812.141   -12812.141   -12970.137   -12970.137    305.65239    305.65239    65492.164    65492.164   -227.86333   -227.86333 
Loop time of 79.7686 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.083 ns/day, 22.158 hours/ns, 12.536 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.158     | 79.158     | 79.158     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078285   | 0.078285   | 0.078285   |   0.0 |  0.10
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.43227    | 0.43227    | 0.43227    |   0.0 |  0.54
Other   |            | 0.09993    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  464100 ave 464100 max 464100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 464100
Ave neighs/atom = 116.025
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 = 313.058316939137, Press = -3.86849434655202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12812.141   -12812.141   -12970.137   -12970.137    305.65239    305.65239    65492.164    65492.164   -227.86333   -227.86333 
   15000   -12804.147   -12804.147    -12968.16    -12968.16    317.29449    317.29449    65336.874    65336.874    902.75732    902.75732 
Loop time of 79.2296 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.091 ns/day, 22.008 hours/ns, 12.622 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.552     | 78.552     | 78.552     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078384   | 0.078384   | 0.078384   |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.55978    | 0.55978    | 0.55978    |   0.0 |  0.71
Other   |            | 0.03968    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  465018 ave 465018 max 465018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 465018
Ave neighs/atom = 116.254
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 = 313.238608264786, Press = 1.38914236000738
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12804.147   -12804.147    -12968.16    -12968.16    317.29449    317.29449    65336.874    65336.874    902.75732    902.75732 
   16000   -12812.727   -12812.727   -12971.852   -12971.852    307.83947    307.83947    65488.249    65488.249    -185.0021    -185.0021 
Loop time of 78.338 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.103 ns/day, 21.761 hours/ns, 12.765 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.712     | 77.712     | 77.712     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13807    | 0.13807    | 0.13807    |   0.0 |  0.18
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45807    | 0.45807    | 0.45807    |   0.0 |  0.58
Other   |            | 0.02958    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  467732 ave 467732 max 467732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467732
Ave neighs/atom = 116.933
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 = 313.270575519323, Press = 2.71662837220494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12812.727   -12812.727   -12971.852   -12971.852    307.83947    307.83947    65488.249    65488.249    -185.0021    -185.0021 
   17000   -12811.453   -12811.453    -12970.49    -12970.49    307.66732    307.66732    65454.411    65454.411    15.222477    15.222477 
Loop time of 76.6365 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.127 ns/day, 21.288 hours/ns, 13.049 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.198     | 76.198     | 76.198     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098369   | 0.098369   | 0.098369   |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.28023    | 0.28023    | 0.28023    |   0.0 |  0.37
Other   |            | 0.05988    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  465854 ave 465854 max 465854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 465854
Ave neighs/atom = 116.463
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 = 313.216109711304, Press = 0.216901460888976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -12811.453   -12811.453    -12970.49    -12970.49    307.66732    307.66732    65454.411    65454.411    15.222477    15.222477 
   18000   -12812.166   -12812.166   -12975.195   -12975.195    315.39161    315.39161    65453.612    65453.612   -79.644661   -79.644661 
Loop time of 70.5638 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.224 ns/day, 19.601 hours/ns, 14.172 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.96      | 69.96      | 69.96      |   0.0 | 99.14
Neigh   | 0.05608    | 0.05608    | 0.05608    |   0.0 |  0.08
Comm    | 0.078696   | 0.078696   | 0.078696   |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4093     | 0.4093     | 0.4093     |   0.0 |  0.58
Other   |            | 0.05936    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  467484 ave 467484 max 467484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467484
Ave neighs/atom = 116.871
Neighbor list builds = 1
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 = 313.025414618041, Press = 0.622828045003642
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -12812.166   -12812.166   -12975.195   -12975.195    315.39161    315.39161    65453.612    65453.612   -79.644661   -79.644661 
   19000   -12811.399   -12811.399    -12972.89    -12972.89    312.41489    312.41489    65451.781    65451.781   -11.620521   -11.620521 
Loop time of 60.2341 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.434 ns/day, 16.732 hours/ns, 16.602 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.718     | 59.718     | 59.718     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1182     | 0.1182     | 0.1182     |   0.0 |  0.20
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37816    | 0.37816    | 0.37816    |   0.0 |  0.63
Other   |            | 0.01934    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  466922 ave 466922 max 466922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 466922
Ave neighs/atom = 116.731
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
65459.4478447553

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0