# 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 4.050180745124819*${_u_distance}
variable latticeconst_converted equal 4.050180745124819*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05018074512482
Lattice spacing in x,y,z = 4.05018 4.05018 4.05018
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5018 40.5018 40.5018)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000449181 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 EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005
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 66439.0194126614    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.0194126614/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.0194126614/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.0194126614/(1*1*${_u_distance})
variable      V0_metal equal 66439.0194126614/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66439.0194126614*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66439.0194126614 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 8.40393
  ghost atom cutoff = 8.40393
  binsize = 4.20196, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.40393
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14168.477   -14168.477    -14320.01    -14320.01       293.15       293.15    66439.019    66439.019    2436.1052    2436.1052 
    1000   -13977.561   -13977.561   -14131.357   -14131.357    297.52891    297.52891    69902.898    69902.898   -121.98397   -121.98397 
Loop time of 23.9637 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.605 ns/day, 6.657 hours/ns, 41.730 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.429     | 23.429     | 23.429     |   0.0 | 97.77
Neigh   | 0.11368    | 0.11368    | 0.11368    |   0.0 |  0.47
Comm    | 0.073532   | 0.073532   | 0.073532   |   0.0 |  0.31
Output  | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 |   0.0 |  0.00
Modify  | 0.3267     | 0.3267     | 0.3267     |   0.0 |  1.36
Other   |            | 0.02116    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7867 ave 7867 max 7867 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:  562652 ave 562652 max 562652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562652
Ave neighs/atom = 140.663
Neighbor list builds = 3
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13977.561   -13977.561   -14131.357   -14131.357    297.52891    297.52891    69902.898    69902.898   -121.98397   -121.98397 
    2000   -13992.075   -13992.075    -14143.91    -14143.91    293.73535    293.73535    69688.525    69688.525   -308.09457   -308.09457 
Loop time of 24.4874 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.528 ns/day, 6.802 hours/ns, 40.837 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.634     | 23.634     | 23.634     |   0.0 | 96.51
Neigh   | 0.2439     | 0.2439     | 0.2439     |   0.0 |  1.00
Comm    | 0.21292    | 0.21292    | 0.21292    |   0.0 |  0.87
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.35586    | 0.35586    | 0.35586    |   0.0 |  1.45
Other   |            | 0.04074    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7863 ave 7863 max 7863 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:  562290 ave 562290 max 562290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562290
Ave neighs/atom = 140.572
Neighbor list builds = 7
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13992.075   -13992.075    -14143.91    -14143.91    293.73535    293.73535    69688.525    69688.525   -308.09457   -308.09457 
    3000    -13990.35    -13990.35   -14140.271   -14140.271    290.03182    290.03182     69759.42     69759.42   -378.38489   -378.38489 
Loop time of 24.4601 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.532 ns/day, 6.794 hours/ns, 40.883 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.757     | 23.757     | 23.757     |   0.0 | 97.12
Neigh   | 0.30385    | 0.30385    | 0.30385    |   0.0 |  1.24
Comm    | 0.11293    | 0.11293    | 0.11293    |   0.0 |  0.46
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.24621    | 0.24621    | 0.24621    |   0.0 |  1.01
Other   |            | 0.04038    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7892 ave 7892 max 7892 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:  561648 ave 561648 max 561648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561648
Ave neighs/atom = 140.412
Neighbor list builds = 8
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13990.35    -13990.35   -14140.271   -14140.271    290.03182    290.03182     69759.42     69759.42   -378.38489   -378.38489 
    4000   -13987.947   -13987.947    -14139.74    -14139.74     293.6535     293.6535    69679.472    69679.472     597.1808     597.1808 
Loop time of 24.606 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.511 ns/day, 6.835 hours/ns, 40.640 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.857     | 23.857     | 23.857     |   0.0 | 96.95
Neigh   | 0.3089     | 0.3089     | 0.3089     |   0.0 |  1.26
Comm    | 0.093301   | 0.093301   | 0.093301   |   0.0 |  0.38
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.30643    | 0.30643    | 0.30643    |   0.0 |  1.25
Other   |            | 0.04062    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7863 ave 7863 max 7863 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:  561914 ave 561914 max 561914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561914
Ave neighs/atom = 140.478
Neighbor list builds = 8
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13987.947   -13987.947    -14139.74    -14139.74     293.6535     293.6535    69679.472    69679.472     597.1808     597.1808 
    5000   -13993.015   -13993.015    -14145.48    -14145.48      294.954      294.954    69595.509    69595.509    314.43605    314.43605 
Loop time of 24.4701 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.531 ns/day, 6.797 hours/ns, 40.866 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.685     | 23.685     | 23.685     |   0.0 | 96.79
Neigh   | 0.27454    | 0.27454    | 0.27454    |   0.0 |  1.12
Comm    | 0.13278    | 0.13278    | 0.13278    |   0.0 |  0.54
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32688    | 0.32688    | 0.32688    |   0.0 |  1.34
Other   |            | 0.05064    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7942 ave 7942 max 7942 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:  561980 ave 561980 max 561980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561980
Ave neighs/atom = 140.495
Neighbor list builds = 7
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 = 289.948058902133, Press = 290.486756106837
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13993.015   -13993.015    -14145.48    -14145.48      294.954      294.954    69595.509    69595.509    314.43605    314.43605 
    6000   -13986.691   -13986.691   -14140.025   -14140.025    296.63454    296.63454    69759.204    69759.204   -135.89034   -135.89034 
Loop time of 24.4801 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.529 ns/day, 6.800 hours/ns, 40.850 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.779     | 23.779     | 23.779     |   0.0 | 97.14
Neigh   | 0.27602    | 0.27602    | 0.27602    |   0.0 |  1.13
Comm    | 0.052886   | 0.052886   | 0.052886   |   0.0 |  0.22
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35163    | 0.35163    | 0.35163    |   0.0 |  1.44
Other   |            | 0.02075    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7893 ave 7893 max 7893 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:  562098 ave 562098 max 562098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562098
Ave neighs/atom = 140.524
Neighbor list builds = 7
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 = 293.02006315005, Press = 11.5536529794013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13986.691   -13986.691   -14140.025   -14140.025    296.63454    296.63454    69759.204    69759.204   -135.89034   -135.89034 
    7000   -13993.108   -13993.108   -14144.663   -14144.663    293.19339    293.19339    69603.422    69603.422      394.439      394.439 
Loop time of 24.5526 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.519 ns/day, 6.820 hours/ns, 40.729 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.814     | 23.814     | 23.814     |   0.0 | 96.99
Neigh   | 0.31211    | 0.31211    | 0.31211    |   0.0 |  1.27
Comm    | 0.093386   | 0.093386   | 0.093386   |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31187    | 0.31187    | 0.31187    |   0.0 |  1.27
Other   |            | 0.02073    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7816 ave 7816 max 7816 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:  561582 ave 561582 max 561582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561582
Ave neighs/atom = 140.395
Neighbor list builds = 8
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 = 293.169371508011, Press = -7.39905352343179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13993.108   -13993.108   -14144.663   -14144.663    293.19339    293.19339    69603.422    69603.422      394.439      394.439 
    8000   -13987.165   -13987.165   -14138.014   -14138.014    291.82648    291.82648    69710.793    69710.793    293.40732    293.40732 
Loop time of 24.4478 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.534 ns/day, 6.791 hours/ns, 40.903 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.67      | 23.67      | 23.67      |   0.0 | 96.82
Neigh   | 0.23097    | 0.23097    | 0.23097    |   0.0 |  0.94
Comm    | 0.11241    | 0.11241    | 0.11241    |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39398    | 0.39398    | 0.39398    |   0.0 |  1.61
Other   |            | 0.04085    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7798 ave 7798 max 7798 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:  562058 ave 562058 max 562058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562058
Ave neighs/atom = 140.514
Neighbor list builds = 6
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 = 293.038252421004, Press = 3.98192088954445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13987.165   -13987.165   -14138.014   -14138.014    291.82648    291.82648    69710.793    69710.793    293.40732    293.40732 
    9000   -13992.551   -13992.551   -14142.782   -14142.782    290.63302    290.63302    69694.374    69694.374   -175.71282   -175.71282 
Loop time of 23.8093 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.629 ns/day, 6.614 hours/ns, 42.000 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.904     | 22.904     | 22.904     |   0.0 | 96.20
Neigh   | 0.31825    | 0.31825    | 0.31825    |   0.0 |  1.34
Comm    | 0.15356    | 0.15356    | 0.15356    |   0.0 |  0.64
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37295    | 0.37295    | 0.37295    |   0.0 |  1.57
Other   |            | 0.06056    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7885 ave 7885 max 7885 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:  562316 ave 562316 max 562316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562316
Ave neighs/atom = 140.579
Neighbor list builds = 8
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 = 293.174542786703, Press = 1.65343222856158
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13992.551   -13992.551   -14142.782   -14142.782    290.63302    290.63302    69694.374    69694.374   -175.71282   -175.71282 
   10000   -13990.939   -13990.939   -14141.865   -14141.865    291.97681    291.97681    69660.859    69660.859    197.62113    197.62113 
Loop time of 24.4708 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.531 ns/day, 6.797 hours/ns, 40.865 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.613     | 23.613     | 23.613     |   0.0 | 96.49
Neigh   | 0.23131    | 0.23131    | 0.23131    |   0.0 |  0.95
Comm    | 0.13272    | 0.13272    | 0.13272    |   0.0 |  0.54
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.47278    | 0.47278    | 0.47278    |   0.0 |  1.93
Other   |            | 0.02089    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7902 ave 7902 max 7902 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:  561860 ave 561860 max 561860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561860
Ave neighs/atom = 140.465
Neighbor list builds = 6
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 = 293.217194845842, Press = 6.42998388267478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13990.939   -13990.939   -14141.865   -14141.865    291.97681    291.97681    69660.859    69660.859    197.62113    197.62113 
   11000   -13992.812   -13992.812    -14145.21    -14145.21    294.82597    294.82597    69516.592    69516.592     1223.871     1223.871 
Loop time of 23.8526 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.622 ns/day, 6.626 hours/ns, 41.924 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.073     | 23.073     | 23.073     |   0.0 | 96.73
Neigh   | 0.25416    | 0.25416    | 0.25416    |   0.0 |  1.07
Comm    | 0.19283    | 0.19283    | 0.19283    |   0.0 |  0.81
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3115     | 0.3115     | 0.3115     |   0.0 |  1.31
Other   |            | 0.02076    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7859 ave 7859 max 7859 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:  562008 ave 562008 max 562008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562008
Ave neighs/atom = 140.502
Neighbor list builds = 7
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 = 292.950150860807, Press = -6.16947808770663
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13992.812   -13992.812    -14145.21    -14145.21    294.82597    294.82597    69516.592    69516.592     1223.871     1223.871 
   12000   -13982.844   -13982.844   -14136.864   -14136.864    297.96185    297.96185    69848.364    69848.364   -767.38624   -767.38624 
Loop time of 22.3526 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.865 ns/day, 6.209 hours/ns, 44.737 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.686     | 21.686     | 21.686     |   0.0 | 97.02
Neigh   | 0.24116    | 0.24116    | 0.24116    |   0.0 |  1.08
Comm    | 0.11305    | 0.11305    | 0.11305    |   0.0 |  0.51
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29225    | 0.29225    | 0.29225    |   0.0 |  1.31
Other   |            | 0.02057    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7868 ave 7868 max 7868 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:  562008 ave 562008 max 562008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562008
Ave neighs/atom = 140.502
Neighbor list builds = 8
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 = 292.961618938453, Press = 5.31275939621213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13982.844   -13982.844   -14136.864   -14136.864    297.96185    297.96185    69848.364    69848.364   -767.38624   -767.38624 
   13000   -13992.055   -13992.055   -14145.735   -14145.735    297.30483    297.30483    69644.568    69644.568   -231.53037   -231.53037 
Loop time of 20.301 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.256 ns/day, 5.639 hours/ns, 49.259 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.627     | 19.627     | 19.627     |   0.0 | 96.68
Neigh   | 0.22838    | 0.22838    | 0.22838    |   0.0 |  1.12
Comm    | 0.09296    | 0.09296    | 0.09296    |   0.0 |  0.46
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.27208    | 0.27208    | 0.27208    |   0.0 |  1.34
Other   |            | 0.0808     |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7891 ave 7891 max 7891 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:  561874 ave 561874 max 561874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561874
Ave neighs/atom = 140.469
Neighbor list builds = 8
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 = 293.121642857067, Press = 1.58605889189376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13992.055   -13992.055   -14145.735   -14145.735    297.30483    297.30483    69644.568    69644.568   -231.53037   -231.53037 
   14000   -13989.551   -13989.551   -14142.322   -14142.322    295.54623    295.54623    69653.525    69653.525    425.27182    425.27182 
Loop time of 24.4831 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.529 ns/day, 6.801 hours/ns, 40.845 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.759     | 23.759     | 23.759     |   0.0 | 97.04
Neigh   | 0.22629    | 0.22629    | 0.22629    |   0.0 |  0.92
Comm    | 0.11359    | 0.11359    | 0.11359    |   0.0 |  0.46
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33247    | 0.33247    | 0.33247    |   0.0 |  1.36
Other   |            | 0.05131    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7885 ave 7885 max 7885 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:  561670 ave 561670 max 561670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561670
Ave neighs/atom = 140.417
Neighbor list builds = 7
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 = 293.140200989962, Press = 2.19747327830289
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13989.551   -13989.551   -14142.322   -14142.322    295.54623    295.54623    69653.525    69653.525    425.27182    425.27182 
   15000   -13992.495   -13992.495   -14141.339   -14141.339    287.94835    287.94835     69727.68     69727.68   -353.52466   -353.52466 
Loop time of 24.388 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.543 ns/day, 6.774 hours/ns, 41.004 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.576     | 23.576     | 23.576     |   0.0 | 96.67
Neigh   | 0.22736    | 0.22736    | 0.22736    |   0.0 |  0.93
Comm    | 0.13352    | 0.13352    | 0.13352    |   0.0 |  0.55
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39038    | 0.39038    | 0.39038    |   0.0 |  1.60
Other   |            | 0.06057    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7902 ave 7902 max 7902 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:  562118 ave 562118 max 562118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562118
Ave neighs/atom = 140.53
Neighbor list builds = 8
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 = 293.191680193327, Press = 3.29994079992062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13992.495   -13992.495   -14141.339   -14141.339    287.94835    287.94835     69727.68     69727.68   -353.52466   -353.52466 
   16000   -13984.385   -13984.385   -14141.662   -14141.662    304.26217    304.26217    69785.389    69785.389   -905.72525   -905.72525 
Loop time of 25.611 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.374 ns/day, 7.114 hours/ns, 39.046 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.752     | 24.752     | 24.752     |   0.0 | 96.65
Neigh   | 0.2427     | 0.2427     | 0.2427     |   0.0 |  0.95
Comm    | 0.15343    | 0.15343    | 0.15343    |   0.0 |  0.60
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42216    | 0.42216    | 0.42216    |   0.0 |  1.65
Other   |            | 0.04063    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7867 ave 7867 max 7867 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:  561760 ave 561760 max 561760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561760
Ave neighs/atom = 140.44
Neighbor list builds = 7
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 = 293.132724283299, Press = -0.42194002932782
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13984.385   -13984.385   -14141.662   -14141.662    304.26217    304.26217    69785.389    69785.389   -905.72525   -905.72525 
   17000   -13990.009   -13990.009   -14140.627   -14140.627    291.38078    291.38078     69613.44     69613.44    943.53351    943.53351 
Loop time of 23.6466 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.654 ns/day, 6.568 hours/ns, 42.289 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.994     | 22.994     | 22.994     |   0.0 | 97.24
Neigh   | 0.24783    | 0.24783    | 0.24783    |   0.0 |  1.05
Comm    | 0.11252    | 0.11252    | 0.11252    |   0.0 |  0.48
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.25125    | 0.25125    | 0.25125    |   0.0 |  1.06
Other   |            | 0.04064    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7891 ave 7891 max 7891 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:  562062 ave 562062 max 562062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562062
Ave neighs/atom = 140.516
Neighbor list builds = 7
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 = 293.158914352311, Press = 2.75485860619419
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13990.009   -13990.009   -14140.627   -14140.627    291.38078    291.38078     69613.44     69613.44    943.53351    943.53351 
   18000   -13991.028   -13991.028   -14140.664   -14140.664    289.48236    289.48236    69743.186    69743.186   -236.81465   -236.81465 
Loop time of 27.3515 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.159 ns/day, 7.598 hours/ns, 36.561 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.407     | 26.407     | 26.407     |   0.0 | 96.55
Neigh   | 0.43991    | 0.43991    | 0.43991    |   0.0 |  1.61
Comm    | 0.11315    | 0.11315    | 0.11315    |   0.0 |  0.41
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35125    | 0.35125    | 0.35125    |   0.0 |  1.28
Other   |            | 0.04035    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7843 ave 7843 max 7843 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:  562138 ave 562138 max 562138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562138
Ave neighs/atom = 140.535
Neighbor list builds = 9
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 = 293.123825521862, Press = 3.51184353889276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13991.028   -13991.028   -14140.664   -14140.664    289.48236    289.48236    69743.186    69743.186   -236.81465   -236.81465 
   19000    -13993.49    -13993.49   -14143.233   -14143.233    289.68854    289.68854    69627.439    69627.439    217.92207    217.92207 
Loop time of 32.1619 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.686 ns/day, 8.934 hours/ns, 31.093 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.089     | 31.089     | 31.089     |   0.0 | 96.66
Neigh   | 0.39316    | 0.39316    | 0.39316    |   0.0 |  1.22
Comm    | 0.13409    | 0.13409    | 0.13409    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.48447    | 0.48447    | 0.48447    |   0.0 |  1.51
Other   |            | 0.06105    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7899 ave 7899 max 7899 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:  561712 ave 561712 max 561712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561712
Ave neighs/atom = 140.428
Neighbor list builds = 8
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 = 292.980838330402, Press = 1.26947745480798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -13993.49    -13993.49   -14143.233   -14143.233    289.68854    289.68854    69627.439    69627.439    217.92207    217.92207 
   20000   -13993.482   -13993.482   -14142.351   -14142.351    287.99844    287.99844    69681.341    69681.341   -123.77103   -123.77103 
Loop time of 32.2439 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.680 ns/day, 8.957 hours/ns, 31.014 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    | 31.24      | 31.24      | 31.24      |   0.0 | 96.89
Neigh   | 0.2963     | 0.2963     | 0.2963     |   0.0 |  0.92
Comm    | 0.083579   | 0.083579   | 0.083579   |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.54332    | 0.54332    | 0.54332    |   0.0 |  1.69
Other   |            | 0.08104    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7920 ave 7920 max 7920 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:  562150 ave 562150 max 562150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562150
Ave neighs/atom = 140.537
Neighbor list builds = 6
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 = 293.037402186686, Press = 2.43596961338794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13993.482   -13993.482   -14142.351   -14142.351    287.99844    287.99844    69681.341    69681.341   -123.77103   -123.77103 
   21000   -13985.417   -13985.417   -14138.288   -14138.288    295.73841    295.73841    69714.449    69714.449    457.19308    457.19308 
Loop time of 32.1351 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.689 ns/day, 8.926 hours/ns, 31.119 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.083     | 31.083     | 31.083     |   0.0 | 96.72
Neigh   | 0.39443    | 0.39443    | 0.39443    |   0.0 |  1.23
Comm    | 0.15386    | 0.15386    | 0.15386    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42349    | 0.42349    | 0.42349    |   0.0 |  1.32
Other   |            | 0.08063    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7921 ave 7921 max 7921 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:  562400 ave 562400 max 562400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562400
Ave neighs/atom = 140.6
Neighbor list builds = 8
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 = 293.081445120372, Press = 1.71227221906459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13985.417   -13985.417   -14138.288   -14138.288    295.73841    295.73841    69714.449    69714.449    457.19308    457.19308 
   22000   -13993.776   -13993.776   -14143.941   -14143.941    290.50521    290.50521    69623.172    69623.172    76.608091    76.608091 
Loop time of 32.8161 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.633 ns/day, 9.116 hours/ns, 30.473 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.84      | 31.84      | 31.84      |   0.0 | 97.03
Neigh   | 0.30696    | 0.30696    | 0.30696    |   0.0 |  0.94
Comm    | 0.074366   | 0.074366   | 0.074366   |   0.0 |  0.23
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.4955     | 0.4955     | 0.4955     |   0.0 |  1.51
Other   |            | 0.09897    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7967 ave 7967 max 7967 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:  562472 ave 562472 max 562472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562472
Ave neighs/atom = 140.618
Neighbor list builds = 7
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
69700.9173505755

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0