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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.153576523065567*${_u_distance}
variable latticeconst_converted equal 3.153576523065567*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.15357652306557
Lattice spacing in x,y,z = 3.15358 3.15358 3.15358
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.5358 31.5358 31.5358)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000288963 secs

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_W__MO_646516726498_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * W
mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31362.4600759414    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31362.4600759414/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31362.4600759414/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31362.4600759414/(1*1*${_u_distance})
variable      V0_metal equal 31362.4600759414/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31362.4600759414*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31362.4600759414 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.0478
  ghost atom cutoff = 12.0478
  binsize = 6.0239, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.0478
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.04 | 7.04 | 7.04 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17577.038   -17577.038   -17647.617   -17647.617       273.15       273.15     31362.46     31362.46    2403.7999    2403.7999 
    1000   -17505.339   -17505.339   -17578.345   -17578.345    282.54082    282.54082     31457.15     31457.15    1661.3227    1661.3227 
Loop time of 47.2759 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.828 ns/day, 13.132 hours/ns, 21.152 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.785     | 46.785     | 46.785     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13161    | 0.13161    | 0.13161    |   0.0 |  0.28
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.25508    | 0.25508    | 0.25508    |   0.0 |  0.54
Other   |            | 0.1044     |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  916000 ave 916000 max 916000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 916000
Ave neighs/atom = 458
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) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17505.339   -17505.339   -17578.345   -17578.345    282.54082    282.54082     31457.15     31457.15    1661.3227    1661.3227 
    2000   -17506.827   -17506.827   -17576.981   -17576.981    271.50587    271.50587    31488.717    31488.717   -1710.9638   -1710.9638 
Loop time of 48.5497 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.780 ns/day, 13.486 hours/ns, 20.597 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.14      | 48.14      | 48.14      |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15931    | 0.15931    | 0.15931    |   0.0 |  0.33
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.21972    | 0.21972    | 0.21972    |   0.0 |  0.45
Other   |            | 0.03094    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  945642 ave 945642 max 945642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 945642
Ave neighs/atom = 472.821
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) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17506.827   -17506.827   -17576.981   -17576.981    271.50587    271.50587    31488.717    31488.717   -1710.9638   -1710.9638 
    3000   -17507.419   -17507.419   -17578.123   -17578.123    273.63165    273.63165    31468.389    31468.389    339.94326    339.94326 
Loop time of 46.8768 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.843 ns/day, 13.021 hours/ns, 21.333 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.536     | 46.536     | 46.536     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090937   | 0.090937   | 0.090937   |   0.0 |  0.19
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.19565    | 0.19565    | 0.19565    |   0.0 |  0.42
Other   |            | 0.05445    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  939298 ave 939298 max 939298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939298
Ave neighs/atom = 469.649
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) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17507.419   -17507.419   -17578.123   -17578.123    273.63165    273.63165    31468.389    31468.389    339.94326    339.94326 
    4000   -17504.251   -17504.251   -17575.706   -17575.706    276.53616    276.53616    31488.247    31488.247   -1481.2965   -1481.2965 
Loop time of 47.7489 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.809 ns/day, 13.264 hours/ns, 20.943 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.364     | 47.364     | 47.364     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071054   | 0.071054   | 0.071054   |   0.0 |  0.15
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.27944    | 0.27944    | 0.27944    |   0.0 |  0.59
Other   |            | 0.03431    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  941412 ave 941412 max 941412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941412
Ave neighs/atom = 470.706
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) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17504.251   -17504.251   -17575.706   -17575.706    276.53616    276.53616    31488.247    31488.247   -1481.2965   -1481.2965 
    5000   -17507.942   -17507.942   -17577.825   -17577.825    270.45231    270.45231    31459.725    31459.725    1261.6093    1261.6093 
Loop time of 46.6972 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.850 ns/day, 12.971 hours/ns, 21.415 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.365     | 46.365     | 46.365     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11137    | 0.11137    | 0.11137    |   0.0 |  0.24
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16667    | 0.16667    | 0.16667    |   0.0 |  0.36
Other   |            | 0.05423    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  939448 ave 939448 max 939448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939448
Ave neighs/atom = 469.724
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 = 270.032615341745, Press = 26.6340151651801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17507.942   -17507.942   -17577.825   -17577.825    270.45231    270.45231    31459.725    31459.725    1261.6093    1261.6093 
    6000   -17506.296   -17506.296    -17575.58    -17575.58     268.1368     268.1368    31449.058    31449.058    2649.2146    2649.2146 
Loop time of 48.1833 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.793 ns/day, 13.384 hours/ns, 20.754 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.837     | 47.837     | 47.837     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11171    | 0.11171    | 0.11171    |   0.0 |  0.23
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.20032    | 0.20032    | 0.20032    |   0.0 |  0.42
Other   |            | 0.03452    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  942402 ave 942402 max 942402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942402
Ave neighs/atom = 471.201
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.877070558297, Press = 42.1124947952095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17506.296   -17506.296    -17575.58    -17575.58     268.1368     268.1368    31449.058    31449.058    2649.2146    2649.2146 
    7000   -17506.389   -17506.389   -17574.508   -17574.508    263.62744    263.62744     31467.18     31467.18    843.81375    843.81375 
Loop time of 51.0144 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.694 ns/day, 14.171 hours/ns, 19.602 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.662     | 50.662     | 50.662     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10839    | 0.10839    | 0.10839    |   0.0 |  0.21
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.20963    | 0.20963    | 0.20963    |   0.0 |  0.41
Other   |            | 0.03406    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  943936 ave 943936 max 943936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943936
Ave neighs/atom = 471.968
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.445894497428, Press = 48.9324576009859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17506.389   -17506.389   -17574.508   -17574.508    263.62744    263.62744     31467.18     31467.18    843.81375    843.81375 
    8000   -17508.042   -17508.042   -17577.327   -17577.327    268.13982    268.13982    31497.295    31497.295   -2680.1143   -2680.1143 
Loop time of 54.4016 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.588 ns/day, 15.112 hours/ns, 18.382 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.879     | 53.879     | 53.879     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20406    | 0.20406    | 0.20406    |   0.0 |  0.38
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.28436    | 0.28436    | 0.28436    |   0.0 |  0.52
Other   |            | 0.03403    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  942708 ave 942708 max 942708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942708
Ave neighs/atom = 471.354
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.919581039002, Press = 15.0750381482318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17508.042   -17508.042   -17577.327   -17577.327    268.13982    268.13982    31497.295    31497.295   -2680.1143   -2680.1143 
    9000   -17504.743   -17504.743   -17575.528   -17575.528    273.94562    273.94562    31476.835    31476.835   -176.58841   -176.58841 
Loop time of 52.0606 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.660 ns/day, 14.461 hours/ns, 19.208 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.668     | 51.668     | 51.668     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15088    | 0.15088    | 0.15088    |   0.0 |  0.29
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20792    | 0.20792    | 0.20792    |   0.0 |  0.40
Other   |            | 0.0341     |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  939044 ave 939044 max 939044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939044
Ave neighs/atom = 469.522
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.597731779547, Press = 5.8824603702616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17504.743   -17504.743   -17575.528   -17575.528    273.94562    273.94562    31476.835    31476.835   -176.58841   -176.58841 
   10000   -17508.615   -17508.615   -17579.033   -17579.033    272.52811    272.52811    31467.458    31467.458    265.44476    265.44476 
Loop time of 50.7975 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.701 ns/day, 14.110 hours/ns, 19.686 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.323     | 50.323     | 50.323     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13194    | 0.13194    | 0.13194    |   0.0 |  0.26
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.30833    | 0.30833    | 0.30833    |   0.0 |  0.61
Other   |            | 0.03425    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  941770 ave 941770 max 941770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941770
Ave neighs/atom = 470.885
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.727202613657, Press = 6.75953628937824
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17508.615   -17508.615   -17579.033   -17579.033    272.52811    272.52811    31467.458    31467.458    265.44476    265.44476 
   11000   -17506.155   -17506.155   -17576.444   -17576.444    272.02755    272.02755    31466.451    31466.451    718.45517    718.45517 
Loop time of 47.4528 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.821 ns/day, 13.181 hours/ns, 21.074 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.101     | 47.101     | 47.101     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090718   | 0.090718   | 0.090718   |   0.0 |  0.19
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.22659    | 0.22659    | 0.22659    |   0.0 |  0.48
Other   |            | 0.03417    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  938958 ave 938958 max 938958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 938958
Ave neighs/atom = 469.479
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.609808183181, Press = 9.82612022062666
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17506.155   -17506.155   -17576.444   -17576.444    272.02755    272.02755    31466.451    31466.451    718.45517    718.45517 
   12000   -17508.881   -17508.881   -17579.879   -17579.879    274.77273    274.77273    31513.537    31513.537   -4647.9905   -4647.9905 
Loop time of 46.6082 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.854 ns/day, 12.947 hours/ns, 21.455 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.205     | 46.205     | 46.205     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18521    | 0.18521    | 0.18521    |   0.0 |  0.40
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18384    | 0.18384    | 0.18384    |   0.0 |  0.39
Other   |            | 0.03415    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  941596 ave 941596 max 941596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941596
Ave neighs/atom = 470.798
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.296401215876, Press = 6.48767766111048
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17508.881   -17508.881   -17579.879   -17579.879    274.77273    274.77273    31513.537    31513.537   -4647.9905   -4647.9905 
   13000   -17505.673   -17505.673   -17576.652   -17576.652    274.69616    274.69616    31493.535    31493.535    -2065.575    -2065.575 
Loop time of 42.896 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.014 ns/day, 11.916 hours/ns, 23.312 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.544     | 42.544     | 42.544     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13034    | 0.13034    | 0.13034    |   0.0 |  0.30
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.16773    | 0.16773    | 0.16773    |   0.0 |  0.39
Other   |            | 0.05412    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  936442 ave 936442 max 936442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 936442
Ave neighs/atom = 468.221
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.376702119813, Press = -4.07898582234515
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17505.673   -17505.673   -17576.652   -17576.652    274.69616    274.69616    31493.535    31493.535    -2065.575    -2065.575 
   14000   -17507.467   -17507.467   -17576.207   -17576.207    266.02905    266.02905    31449.917    31449.917    2443.2989    2443.2989 
Loop time of 43.1954 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.000 ns/day, 11.999 hours/ns, 23.151 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.852     | 42.852     | 42.852     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1311     | 0.1311     | 0.1311     |   0.0 |  0.30
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.19867    | 0.19867    | 0.19867    |   0.0 |  0.46
Other   |            | 0.01384    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  941326 ave 941326 max 941326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941326
Ave neighs/atom = 470.663
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.643230623007, Press = 2.6153396910777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17507.467   -17507.467   -17576.207   -17576.207    266.02905    266.02905    31449.917    31449.917    2443.2989    2443.2989 
   15000   -17508.664   -17508.664    -17576.66    -17576.66     263.1525     263.1525     31453.01     31453.01    2130.3862    2130.3862 
Loop time of 43.5234 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.985 ns/day, 12.090 hours/ns, 22.976 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.192     | 43.192     | 43.192     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050589   | 0.050589   | 0.050589   |   0.0 |  0.12
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.26684    | 0.26684    | 0.26684    |   0.0 |  0.61
Other   |            | 0.01413    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  939550 ave 939550 max 939550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 939550
Ave neighs/atom = 469.775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.769116973481, Press = 7.70627677281639
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17508.664   -17508.664    -17576.66    -17576.66     263.1525     263.1525     31453.01     31453.01    2130.3862    2130.3862 
   16000   -17505.579   -17505.579   -17578.121   -17578.121    280.74614    280.74614    31488.159    31488.159   -1721.2112   -1721.2112 
Loop time of 50.2105 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.721 ns/day, 13.947 hours/ns, 19.916 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    | 49.779     | 49.779     | 49.779     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13062    | 0.13062    | 0.13062    |   0.0 |  0.26
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.22631    | 0.22631    | 0.22631    |   0.0 |  0.45
Other   |            | 0.07412    |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  944334 ave 944334 max 944334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 944334
Ave neighs/atom = 472.167
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.658393294323, Press = 7.10897285231107
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17505.579   -17505.579   -17578.121   -17578.121    280.74614    280.74614    31488.159    31488.159   -1721.2112   -1721.2112 
   17000    -17507.27    -17507.27   -17577.573   -17577.573    272.08249    272.08249    31482.758    31482.758   -1139.2807   -1139.2807 
Loop time of 48.9599 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.765 ns/day, 13.600 hours/ns, 20.425 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.458     | 48.458     | 48.458     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15058    | 0.15058    | 0.15058    |   0.0 |  0.31
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.31724    | 0.31724    | 0.31724    |   0.0 |  0.65
Other   |            | 0.03407    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  937574 ave 937574 max 937574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 937574
Ave neighs/atom = 468.787
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.539515457493, Press = 2.49437857036953
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -17507.27    -17507.27   -17577.573   -17577.573    272.08249    272.08249    31482.758    31482.758   -1139.2807   -1139.2807 
   18000   -17506.151   -17506.151   -17575.179   -17575.179    267.14627    267.14627    31474.088    31474.088    16.080585    16.080585 
Loop time of 49.6038 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.742 ns/day, 13.779 hours/ns, 20.160 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    | 49.273     | 49.273     | 49.273     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15058    | 0.15058    | 0.15058    |   0.0 |  0.30
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14607    | 0.14607    | 0.14607    |   0.0 |  0.29
Other   |            | 0.03424    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  940692 ave 940692 max 940692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940692
Ave neighs/atom = 470.346
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.667132840958, Press = 2.35424857551896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17506.151   -17506.151   -17575.179   -17575.179    267.14627    267.14627    31474.088    31474.088    16.080585    16.080585 
   19000   -17507.184   -17507.184    -17576.63    -17576.63    268.76233    268.76233    31467.043    31467.043     654.0762     654.0762 
Loop time of 47.4452 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.821 ns/day, 13.179 hours/ns, 21.077 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.104     | 47.104     | 47.104     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11055    | 0.11055    | 0.11055    |   0.0 |  0.23
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.17658    | 0.17658    | 0.17658    |   0.0 |  0.37
Other   |            | 0.05408    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  938960 ave 938960 max 938960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 938960
Ave neighs/atom = 469.48
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.664034453868, Press = 2.42182439307059
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17507.184   -17507.184    -17576.63    -17576.63    268.76233    268.76233    31467.043    31467.043     654.0762     654.0762 
   20000   -17507.498   -17507.498   -17578.674   -17578.674    275.46022    275.46022    31464.295    31464.295    706.35971    706.35971 
Loop time of 46.8284 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.845 ns/day, 13.008 hours/ns, 21.355 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.518     | 46.518     | 46.518     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14071    | 0.14071    | 0.14071    |   0.0 |  0.30
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.15618    | 0.15618    | 0.15618    |   0.0 |  0.33
Other   |            | 0.01388    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  942896 ave 942896 max 942896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942896
Ave neighs/atom = 471.448
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.715935595495, Press = 3.44457738779951
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17507.498   -17507.498   -17578.674   -17578.674    275.46022    275.46022    31464.295    31464.295    706.35971    706.35971 
   21000   -17504.284   -17504.284   -17575.488   -17575.488    275.56767    275.56767    31483.944    31483.944   -1028.6317   -1028.6317 
Loop time of 43.4924 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.987 ns/day, 12.081 hours/ns, 22.993 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.042     | 43.042     | 43.042     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15026    | 0.15026    | 0.15026    |   0.0 |  0.35
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.246      | 0.246      | 0.246      |   0.0 |  0.57
Other   |            | 0.05393    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  940148 ave 940148 max 940148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940148
Ave neighs/atom = 470.074
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.729559226921, Press = 3.80858723947599
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17504.284   -17504.284   -17575.488   -17575.488    275.56767    275.56767    31483.944    31483.944   -1028.6317   -1028.6317 
   22000   -17506.461   -17506.461    -17576.83    -17576.83    272.33595    272.33595    31491.934    31491.934   -2063.3549   -2063.3549 
Loop time of 42.9948 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.010 ns/day, 11.943 hours/ns, 23.259 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.654     | 42.654     | 42.654     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09023    | 0.09023    | 0.09023    |   0.0 |  0.21
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.21669    | 0.21669    | 0.21669    |   0.0 |  0.50
Other   |            | 0.03404    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  937762 ave 937762 max 937762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 937762
Ave neighs/atom = 468.881
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.83191412849, Press = 1.78930560947662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17506.461   -17506.461    -17576.83    -17576.83    272.33595    272.33595    31491.934    31491.934   -2063.3549   -2063.3549 
   23000   -17506.816   -17506.816   -17577.146   -17577.146    272.18575    272.18575    31462.977    31462.977    1032.9381    1032.9381 
Loop time of 42.4217 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.037 ns/day, 11.784 hours/ns, 23.573 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    | 42.191     | 42.191     | 42.191     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049874   | 0.049874   | 0.049874   |   0.0 |  0.12
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10639    | 0.10639    | 0.10639    |   0.0 |  0.25
Other   |            | 0.07407    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8745 ave 8745 max 8745 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:  938762 ave 938762 max 938762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 938762
Ave neighs/atom = 469.381
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
31473.0049487333

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0