# 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 5.430999979376793*${_u_distance}
variable latticeconst_converted equal 5.430999979376793*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43099997937679
Lattice spacing in x,y,z = 5.431 5.431 5.431
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.31 54.31 54.31)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000564098 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_656517352485_000-files/b'library.meam' Al Si Mg Cu Fe ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' Si
Reading potential file ./SM_656517352485_000-files/b'library.meam' with DATE: 2012-06-29
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160191.476166108    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.476166108/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.476166108/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.476166108/(1*1*${_u_distance})
variable      V0_metal equal 160191.476166108/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160191.476166108*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160191.476166108 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 15.77 | 15.77 | 15.77 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36716.218   -36716.218       -37040       -37040       313.15       313.15    160191.48    160191.48    2158.9127    2158.9127 
    1000    -36356.68    -36356.68   -36688.515   -36688.515    320.93794    320.93794    162172.41    162172.41    382.49698    382.49698 
Loop time of 55.1133 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.568 ns/day, 15.309 hours/ns, 18.144 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.207     | 54.207     | 54.207     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098175   | 0.098175   | 0.098175   |   0.0 |  0.18
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.69897    | 0.69897    | 0.69897    |   0.0 |  1.27
Other   |            | 0.1093     |            |       |  0.20

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    184000 ave 184000 max 184000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  368000 ave 368000 max 368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46
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) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -36356.68    -36356.68   -36688.515   -36688.515    320.93794    320.93794    162172.41    162172.41    382.49698    382.49698 
    2000   -36394.118   -36394.118   -36713.226   -36713.226    308.62916    308.62916    162143.61    162143.61   -188.17919   -188.17919 
Loop time of 53.4016 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.618 ns/day, 14.834 hours/ns, 18.726 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.585     | 52.585     | 52.585     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056326   | 0.056326   | 0.056326   |   0.0 |  0.11
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.70168    | 0.70168    | 0.70168    |   0.0 |  1.31
Other   |            | 0.05886    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    172374 ave 172374 max 172374 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  344748 ave 344748 max 344748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344748
Ave neighs/atom = 43.0935
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) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36394.118   -36394.118   -36713.226   -36713.226    308.62916    308.62916    162143.61    162143.61   -188.17919   -188.17919 
    3000   -36373.512   -36373.512   -36704.161   -36704.161    319.79195    319.79195    162234.35    162234.35   -306.57262   -306.57262 
Loop time of 51.8754 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.666 ns/day, 14.410 hours/ns, 19.277 timesteps/s
48.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.105     | 51.105     | 51.105     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11718    | 0.11718    | 0.11718    |   0.0 |  0.23
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.59446    | 0.59446    | 0.59446    |   0.0 |  1.15
Other   |            | 0.05907    |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    172894 ave 172894 max 172894 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  345788 ave 345788 max 345788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 345788
Ave neighs/atom = 43.2235
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) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36373.512   -36373.512   -36704.161   -36704.161    319.79195    319.79195    162234.35    162234.35   -306.57262   -306.57262 
    4000   -36383.095   -36383.095   -36711.591   -36711.591    317.70896    317.70896    162191.21    162191.21   -326.81921   -326.81921 
Loop time of 52.7486 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.638 ns/day, 14.652 hours/ns, 18.958 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.989     | 51.989     | 51.989     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076806   | 0.076806   | 0.076806   |   0.0 |  0.15
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.58339    | 0.58339    | 0.58339    |   0.0 |  1.11
Other   |            | 0.09932    |            |       |  0.19

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    172586 ave 172586 max 172586 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  345172 ave 345172 max 345172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 345172
Ave neighs/atom = 43.1465
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) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36383.095   -36383.095   -36711.591   -36711.591    317.70896    317.70896    162191.21    162191.21   -326.81921   -326.81921 
    5000   -36382.225   -36382.225   -36699.787   -36699.787    307.13406    307.13406     162183.9     162183.9   -23.555956   -23.555956 
Loop time of 53.1322 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.626 ns/day, 14.759 hours/ns, 18.821 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.279     | 52.279     | 52.279     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12668    | 0.12668    | 0.12668    |   0.0 |  0.24
Output  | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 |   0.0 |  0.00
Modify  | 0.68691    | 0.68691    | 0.68691    |   0.0 |  1.29
Other   |            | 0.03976    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    172708 ave 172708 max 172708 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  345416 ave 345416 max 345416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 345416
Ave neighs/atom = 43.177
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 = 311.130968781401, Press = 194.447856514415
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36382.225   -36382.225   -36699.787   -36699.787    307.13406    307.13406     162183.9     162183.9   -23.555956   -23.555956 
    6000   -36381.052   -36381.052   -36702.049   -36702.049    310.45681    310.45681     162114.8     162114.8    319.09338    319.09338 
Loop time of 52.0522 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.660 ns/day, 14.459 hours/ns, 19.211 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.044     | 51.044     | 51.044     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096596   | 0.096596   | 0.096596   |   0.0 |  0.19
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.81197    | 0.81197    | 0.81197    |   0.0 |  1.56
Other   |            | 0.09939    |            |       |  0.19

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    172504 ave 172504 max 172504 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  345008 ave 345008 max 345008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 345008
Ave neighs/atom = 43.126
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 = 312.639594849819, Press = 28.0777607630622
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36381.052   -36381.052   -36702.049   -36702.049    310.45681    310.45681     162114.8     162114.8    319.09338    319.09338 
    7000   -36381.755   -36381.755   -36702.597   -36702.597    310.30696    310.30696    161967.24    161967.24    1138.5717    1138.5717 
Loop time of 51.8007 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.668 ns/day, 14.389 hours/ns, 19.305 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.903     | 50.903     | 50.903     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13497    | 0.13497    | 0.13497    |   0.0 |  0.26
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.71407    | 0.71407    | 0.71407    |   0.0 |  1.38
Other   |            | 0.04833    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    172741 ave 172741 max 172741 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  345482 ave 345482 max 345482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 345482
Ave neighs/atom = 43.1853
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 = 313.085724889032, Press = 6.80232295433869
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36381.755   -36381.755   -36702.597   -36702.597    310.30696    310.30696    161967.24    161967.24    1138.5717    1138.5717 
    8000   -36378.082   -36378.082   -36705.477   -36705.477     316.6436     316.6436    162087.28    162087.28    421.16671    421.16671 
Loop time of 51.2757 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.685 ns/day, 14.243 hours/ns, 19.502 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.445     | 50.445     | 50.445     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13578    | 0.13578    | 0.13578    |   0.0 |  0.26
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.63488    | 0.63488    | 0.63488    |   0.0 |  1.24
Other   |            | 0.06022    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    173105 ave 173105 max 173105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  346210 ave 346210 max 346210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 346210
Ave neighs/atom = 43.2762
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 = 312.96756493522, Press = -1.62453577009168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36378.082   -36378.082   -36705.477   -36705.477     316.6436     316.6436    162087.28    162087.28    421.16671    421.16671 
    9000   -36385.464   -36385.464   -36704.402   -36704.402    308.46512    308.46512    162185.23    162185.23   -147.15647   -147.15647 
Loop time of 51.2638 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.685 ns/day, 14.240 hours/ns, 19.507 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.481     | 50.481     | 50.481     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072264   | 0.072264   | 0.072264   |   0.0 |  0.14
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.65729    | 0.65729    | 0.65729    |   0.0 |  1.28
Other   |            | 0.05304    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    172823 ave 172823 max 172823 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  345646 ave 345646 max 345646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 345646
Ave neighs/atom = 43.2058
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 = 313.105754743077, Press = -1.50825929496351
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36385.464   -36385.464   -36704.402   -36704.402    308.46512    308.46512    162185.23    162185.23   -147.15647   -147.15647 
   10000   -36376.738   -36376.738   -36705.866   -36705.866    318.32084    318.32084    162276.75    162276.75   -642.20414   -642.20414 
Loop time of 51.2795 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.685 ns/day, 14.244 hours/ns, 19.501 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.181     | 50.181     | 50.181     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18553    | 0.18553    | 0.18553    |   0.0 |  0.36
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.8337     | 0.8337     | 0.8337     |   0.0 |  1.63
Other   |            | 0.07871    |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    172704 ave 172704 max 172704 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  345408 ave 345408 max 345408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 345408
Ave neighs/atom = 43.176
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 = 313.098045223464, Press = 2.33119192955231
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36376.738   -36376.738   -36705.866   -36705.866    318.32084    318.32084    162276.75    162276.75   -642.20414   -642.20414 
   11000   -36379.654   -36379.654   -36706.815   -36706.815    316.41788    316.41788    162184.47    162184.47    -91.98097    -91.98097 
Loop time of 51.1616 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.689 ns/day, 14.212 hours/ns, 19.546 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.31      | 50.31      | 50.31      |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15642    | 0.15642    | 0.15642    |   0.0 |  0.31
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.58567    | 0.58567    | 0.58567    |   0.0 |  1.14
Other   |            | 0.1093     |            |       |  0.21

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    172658 ave 172658 max 172658 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  345316 ave 345316 max 345316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 345316
Ave neighs/atom = 43.1645
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 = 313.166340191198, Press = 3.74964716276712
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36379.654   -36379.654   -36706.815   -36706.815    316.41788    316.41788    162184.47    162184.47    -91.98097    -91.98097 
   12000   -36382.805   -36382.805   -36707.811   -36707.811    314.33403    314.33403    162134.99    162134.99     108.7786     108.7786 
Loop time of 51.2828 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.685 ns/day, 14.245 hours/ns, 19.500 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.175     | 50.175     | 50.175     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094342   | 0.094342   | 0.094342   |   0.0 |  0.18
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.93368    | 0.93368    | 0.93368    |   0.0 |  1.82
Other   |            | 0.07976    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    172942 ave 172942 max 172942 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  345884 ave 345884 max 345884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 345884
Ave neighs/atom = 43.2355
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 = 313.383016825553, Press = 2.28008027881953
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36382.805   -36382.805   -36707.811   -36707.811    314.33403    314.33403    162134.99    162134.99     108.7786     108.7786 
   13000   -36379.261   -36379.261   -36713.677   -36713.677    323.43528    323.43528    162054.55    162054.55    563.47965    563.47965 
Loop time of 50.9222 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.697 ns/day, 14.145 hours/ns, 19.638 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.094     | 50.094     | 50.094     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11448    | 0.11448    | 0.11448    |   0.0 |  0.22
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.67521    | 0.67521    | 0.67521    |   0.0 |  1.33
Other   |            | 0.03876    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    173030 ave 173030 max 173030 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  346060 ave 346060 max 346060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 346060
Ave neighs/atom = 43.2575
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 = 313.283519862613, Press = 1.55271270098484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36379.261   -36379.261   -36713.677   -36713.677    323.43528    323.43528    162054.55    162054.55    563.47965    563.47965 
   14000   -36385.327   -36385.327   -36707.204   -36707.204    311.30736    311.30736    162028.97    162028.97    723.32195    723.32195 
Loop time of 51.1041 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.691 ns/day, 14.196 hours/ns, 19.568 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.208     | 50.208     | 50.208     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11275    | 0.11275    | 0.11275    |   0.0 |  0.22
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.74422    | 0.74422    | 0.74422    |   0.0 |  1.46
Other   |            | 0.03882    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    173399 ave 173399 max 173399 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  346798 ave 346798 max 346798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 346798
Ave neighs/atom = 43.3498
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 = 313.168405512837, Press = -1.850728803189
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36385.327   -36385.327   -36707.204   -36707.204    311.30736    311.30736    162028.97    162028.97    723.32195    723.32195 
   15000    -36374.95    -36374.95   -36701.147   -36701.147    315.48613    315.48613    162226.07    162226.07   -229.40133   -229.40133 
Loop time of 51.3034 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.684 ns/day, 14.251 hours/ns, 19.492 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.118     | 50.118     | 50.118     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13632    | 0.13632    | 0.13632    |   0.0 |  0.27
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.86548    | 0.86548    | 0.86548    |   0.0 |  1.69
Other   |            | 0.1833     |            |       |  0.36

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    173235 ave 173235 max 173235 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  346470 ave 346470 max 346470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 346470
Ave neighs/atom = 43.3088
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 = 313.162868183358, Press = -1.13065704919657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -36374.95    -36374.95   -36701.147   -36701.147    315.48613    315.48613    162226.07    162226.07   -229.40133   -229.40133 
   16000    -36385.42    -36385.42   -36707.494   -36707.494    311.49739    311.49739    162222.42    162222.42   -457.37609   -457.37609 
Loop time of 51.0445 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.693 ns/day, 14.179 hours/ns, 19.591 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.029     | 50.029     | 50.029     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19692    | 0.19692    | 0.19692    |   0.0 |  0.39
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.68407    | 0.68407    | 0.68407    |   0.0 |  1.34
Other   |            | 0.1342     |            |       |  0.26

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    172618 ave 172618 max 172618 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  345236 ave 345236 max 345236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 345236
Ave neighs/atom = 43.1545
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 = 313.134809875305, Press = 0.623153614499166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -36385.42    -36385.42   -36707.494   -36707.494    311.49739    311.49739    162222.42    162222.42   -457.37609   -457.37609 
   17000   -36380.874   -36380.874   -36707.075   -36707.075    315.48928    315.48928    162193.65    162193.65   -199.90269   -199.90269 
Loop time of 51.3113 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.684 ns/day, 14.253 hours/ns, 19.489 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.421     | 50.421     | 50.421     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17558    | 0.17558    | 0.17558    |   0.0 |  0.34
Output  | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 |   0.0 |  0.00
Modify  | 0.62658    | 0.62658    | 0.62658    |   0.0 |  1.22
Other   |            | 0.08833    |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    172571 ave 172571 max 172571 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  345142 ave 345142 max 345142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 345142
Ave neighs/atom = 43.1427
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 = 313.137944889804, Press = 1.57798210912493
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36380.874   -36380.874   -36707.075   -36707.075    315.48928    315.48928    162193.65    162193.65   -199.90269   -199.90269 
   18000   -36379.909   -36379.909   -36702.322   -36702.322    311.82584    311.82584    162095.01    162095.01    461.62191    461.62191 
Loop time of 51.2736 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.685 ns/day, 14.243 hours/ns, 19.503 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.399     | 50.399     | 50.399     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091565   | 0.091565   | 0.091565   |   0.0 |  0.18
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.65671    | 0.65671    | 0.65671    |   0.0 |  1.28
Other   |            | 0.1263     |            |       |  0.25

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    172791 ave 172791 max 172791 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  345582 ave 345582 max 345582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 345582
Ave neighs/atom = 43.1977
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 = 313.119130221326, Press = 1.38837725168918
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36379.909   -36379.909   -36702.322   -36702.322    311.82584    311.82584    162095.01    162095.01    461.62191    461.62191 
   19000   -36382.116   -36382.116   -36701.926   -36701.926    309.30895    309.30895    162021.62    162021.62    884.99686    884.99686 
Loop time of 51.1773 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.688 ns/day, 14.216 hours/ns, 19.540 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.244     | 50.244     | 50.244     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12789    | 0.12789    | 0.12789    |   0.0 |  0.25
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.71864    | 0.71864    | 0.71864    |   0.0 |  1.40
Other   |            | 0.08677    |            |       |  0.17

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    172802 ave 172802 max 172802 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  345604 ave 345604 max 345604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 345604
Ave neighs/atom = 43.2005
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 = 313.094498142355, Press = 0.441255921910906
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36382.116   -36382.116   -36701.926   -36701.926    309.30895    309.30895    162021.62    162021.62    884.99686    884.99686 
   20000   -36384.203   -36384.203   -36709.476   -36709.476    314.59149    314.59149    162138.72    162138.72    55.760655    55.760655 
Loop time of 51.2141 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.687 ns/day, 14.226 hours/ns, 19.526 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.334     | 50.334     | 50.334     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.107      | 0.107      | 0.107      |   0.0 |  0.21
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.73399    | 0.73399    | 0.73399    |   0.0 |  1.43
Other   |            | 0.03954    |            |       |  0.08

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    173011 ave 173011 max 173011 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  346022 ave 346022 max 346022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 346022
Ave neighs/atom = 43.2527
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 = 313.134881813635, Press = -1.51845378764997
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -36384.203   -36384.203   -36709.476   -36709.476    314.59149    314.59149    162138.72    162138.72    55.760655    55.760655 
   21000   -36374.532   -36374.532    -36701.14    -36701.14    315.88339    315.88339    162248.52    162248.52   -335.98019   -335.98019 
Loop time of 51.2517 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.686 ns/day, 14.237 hours/ns, 19.512 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.309     | 50.309     | 50.309     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10803    | 0.10803    | 0.10803    |   0.0 |  0.21
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.68745    | 0.68745    | 0.68745    |   0.0 |  1.34
Other   |            | 0.1471     |            |       |  0.29

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    172948 ave 172948 max 172948 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  345896 ave 345896 max 345896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 345896
Ave neighs/atom = 43.237
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
162164.543324601

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0