# 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 3.592786550521851*${_u_distance}
variable latticeconst_converted equal 3.592786550521851*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.59278655052185
Lattice spacing in x,y,z = 3.59279 3.59279 3.59279
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.9279 35.9279 35.9279)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0106311 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Cu__MO_396616545191_001
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 46376.1026745624    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46376.1026745624/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46376.1026745624/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 46376.1026745624/(1*1*${_u_distance})
variable      V0_metal equal 46376.1026745624/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 46376.1026745624*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 46376.1026745624 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.98409
  ghost atom cutoff = 6.98409
  binsize = 3.49204, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.98409
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13915.516   -13915.516   -14046.372   -14046.372       253.15       253.15    46376.103    46376.103    3013.7658    3013.7658 
    1000   -13772.132   -13772.132   -13906.661   -13906.661     260.2564     260.2564    47128.232    47128.232   -544.24128   -544.24128 
Loop time of 68.6472 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.259 ns/day, 19.069 hours/ns, 14.567 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.15      | 68.15      | 68.15      |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077231   | 0.077231   | 0.077231   |   0.0 |  0.11
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.37101    | 0.37101    | 0.37101    |   0.0 |  0.54
Other   |            | 0.04909    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13772.132   -13772.132   -13906.661   -13906.661     260.2564     260.2564    47128.232    47128.232   -544.24128   -544.24128 
    2000   -13784.861   -13784.861    -13914.33    -13914.33    250.46575    250.46575    47086.038    47086.038   -353.91095   -353.91095 
Loop time of 73.4994 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.176 ns/day, 20.417 hours/ns, 13.606 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.912     | 72.912     | 72.912     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077841   | 0.077841   | 0.077841   |   0.0 |  0.11
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.47029    | 0.47029    | 0.47029    |   0.0 |  0.64
Other   |            | 0.03942    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534052 ave 534052 max 534052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534052
Ave neighs/atom = 133.513
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13784.861   -13784.861    -13914.33    -13914.33    250.46575    250.46575    47086.038    47086.038   -353.91095   -353.91095 
    3000   -13779.143   -13779.143   -13907.363   -13907.363    248.05059    248.05059    47118.245    47118.245   -422.59924   -422.59924 
Loop time of 70.7196 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.222 ns/day, 19.644 hours/ns, 14.140 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    | 70.235     | 70.235     | 70.235     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058014   | 0.058014   | 0.058014   |   0.0 |  0.08
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.36691    | 0.36691    | 0.36691    |   0.0 |  0.52
Other   |            | 0.05932    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534532 ave 534532 max 534532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534532
Ave neighs/atom = 133.633
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13779.143   -13779.143   -13907.363   -13907.363    248.05059    248.05059    47118.245    47118.245   -422.59924   -422.59924 
    4000    -13782.18    -13782.18   -13911.934   -13911.934    251.01737    251.01737    47049.677    47049.677    921.88991    921.88991 
Loop time of 71.8668 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.202 ns/day, 19.963 hours/ns, 13.915 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    | 71.415     | 71.415     | 71.415     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11799    | 0.11799    | 0.11799    |   0.0 |  0.16
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.29462    | 0.29462    | 0.29462    |   0.0 |  0.41
Other   |            | 0.03935    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534188 ave 534188 max 534188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534188
Ave neighs/atom = 133.547
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13782.18    -13782.18   -13911.934   -13911.934    251.01737    251.01737    47049.677    47049.677    921.88991    921.88991 
    5000   -13781.808   -13781.808   -13912.002   -13912.002    251.86775    251.86775      47063.6      47063.6    512.48781    512.48781 
Loop time of 68.2834 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.265 ns/day, 18.968 hours/ns, 14.645 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    | 67.7       | 67.7       | 67.7       |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13736    | 0.13736    | 0.13736    |   0.0 |  0.20
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.40684    | 0.40684    | 0.40684    |   0.0 |  0.60
Other   |            | 0.03918    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534428 ave 534428 max 534428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534428
Ave neighs/atom = 133.607
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 = 253.118101435672, Press = -385.812614420871
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13781.808   -13781.808   -13912.002   -13912.002    251.86775    251.86775      47063.6      47063.6    512.48781    512.48781 
    6000   -13780.385   -13780.385   -13910.422   -13910.422    251.56648    251.56648    47090.571    47090.571   -4.1025114   -4.1025114 
Loop time of 70.1943 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.231 ns/day, 19.498 hours/ns, 14.246 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.681     | 69.681     | 69.681     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0778     | 0.0778     | 0.0778     |   0.0 |  0.11
Output  | 0.020082   | 0.020082   | 0.020082   |   0.0 |  0.03
Modify  | 0.35643    | 0.35643    | 0.35643    |   0.0 |  0.51
Other   |            | 0.05921    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534512 ave 534512 max 534512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534512
Ave neighs/atom = 133.628
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 = 252.811619845526, Press = -26.2320172270982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13780.385   -13780.385   -13910.422   -13910.422    251.56648    251.56648    47090.571    47090.571   -4.1025114   -4.1025114 
    7000    -13781.75    -13781.75   -13915.643   -13915.643    259.02483    259.02483    47084.647    47084.647   -376.07452   -376.07452 
Loop time of 68.8078 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.256 ns/day, 19.113 hours/ns, 14.533 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.114     | 68.114     | 68.114     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19817    | 0.19817    | 0.19817    |   0.0 |  0.29
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37609    | 0.37609    | 0.37609    |   0.0 |  0.55
Other   |            | 0.1194     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534458 ave 534458 max 534458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534458
Ave neighs/atom = 133.614
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 = 253.003716154663, Press = -6.9439683863376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -13781.75    -13781.75   -13915.643   -13915.643    259.02483    259.02483    47084.647    47084.647   -376.07452   -376.07452 
    8000   -13778.435   -13778.435   -13910.345   -13910.345    255.18884    255.18884    47122.506    47122.506   -830.85732   -830.85732 
Loop time of 69.1604 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.249 ns/day, 19.211 hours/ns, 14.459 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.548     | 68.548     | 68.548     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097959   | 0.097959   | 0.097959   |   0.0 |  0.14
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.49556    | 0.49556    | 0.49556    |   0.0 |  0.72
Other   |            | 0.01924    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534794 ave 534794 max 534794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534794
Ave neighs/atom = 133.698
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 = 252.982374404707, Press = -4.3537049757458
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13778.435   -13778.435   -13910.345   -13910.345    255.18884    255.18884    47122.506    47122.506   -830.85732   -830.85732 
    9000   -13783.682   -13783.682   -13914.706   -13914.706     253.4745     253.4745    47024.741    47024.741    1331.6393    1331.6393 
Loop time of 68.8684 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.255 ns/day, 19.130 hours/ns, 14.520 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.354     | 68.354     | 68.354     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057914   | 0.057914   | 0.057914   |   0.0 |  0.08
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39742    | 0.39742    | 0.39742    |   0.0 |  0.58
Other   |            | 0.05928    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534268 ave 534268 max 534268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534268
Ave neighs/atom = 133.567
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 = 253.053541431974, Press = 2.0938807513852
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13783.682   -13783.682   -13914.706   -13914.706     253.4745     253.4745    47024.741    47024.741    1331.6393    1331.6393 
   10000   -13778.094   -13778.094   -13910.101   -13910.101    255.37571    255.37571    47040.548    47040.548    1484.1252    1484.1252 
Loop time of 69.6721 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.240 ns/day, 19.353 hours/ns, 14.353 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    | 69.187     | 69.187     | 69.187     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058041   | 0.058041   | 0.058041   |   0.0 |  0.08
Output  | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 |   0.0 |  0.00
Modify  | 0.36739    | 0.36739    | 0.36739    |   0.0 |  0.53
Other   |            | 0.05939    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534836 ave 534836 max 534836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534836
Ave neighs/atom = 133.709
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 = 253.329124134404, Press = -13.3160407266438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13778.094   -13778.094   -13910.101   -13910.101    255.37571    255.37571    47040.548    47040.548    1484.1252    1484.1252 
   11000   -13782.232   -13782.232    -13912.82    -13912.82    252.63178    252.63178    47122.283    47122.283   -1166.9473   -1166.9473 
Loop time of 68.2089 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.267 ns/day, 18.947 hours/ns, 14.661 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    | 67.6       | 67.6       | 67.6       |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13821    | 0.13821    | 0.13821    |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40188    | 0.40188    | 0.40188    |   0.0 |  0.59
Other   |            | 0.06907    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534514 ave 534514 max 534514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534514
Ave neighs/atom = 133.629
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 = 253.411285773325, Press = -7.89674545186936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13782.232   -13782.232    -13912.82    -13912.82    252.63178    252.63178    47122.283    47122.283   -1166.9473   -1166.9473 
   12000   -13781.309   -13781.309   -13912.627   -13912.627    254.04431    254.04431    47106.946    47106.946   -684.70627   -684.70627 
Loop time of 65.9833 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.309 ns/day, 18.329 hours/ns, 15.155 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.55      | 65.55      | 65.55      |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077119   | 0.077119   | 0.077119   |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29635    | 0.29635    | 0.29635    |   0.0 |  0.45
Other   |            | 0.06033    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534268 ave 534268 max 534268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534268
Ave neighs/atom = 133.567
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 = 253.322695086865, Press = -1.60782478607303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13781.309   -13781.309   -13912.627   -13912.627    254.04431    254.04431    47106.946    47106.946   -684.70627   -684.70627 
   13000   -13778.805   -13778.805   -13910.197   -13910.197    254.18731    254.18731    47062.471    47062.471    833.23885    833.23885 
Loop time of 66.2649 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.304 ns/day, 18.407 hours/ns, 15.091 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.733     | 65.733     | 65.733     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085808   | 0.085808   | 0.085808   |   0.0 |  0.13
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.42686    | 0.42686    | 0.42686    |   0.0 |  0.64
Other   |            | 0.0193     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534394 ave 534394 max 534394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534394
Ave neighs/atom = 133.599
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 = 253.257887169636, Press = -2.39027646792693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13778.805   -13778.805   -13910.197   -13910.197    254.18731    254.18731    47062.471    47062.471    833.23885    833.23885 
   14000   -13784.822   -13784.822   -13914.318   -13914.318    250.51869    250.51869    47019.571    47019.571    1499.8786    1499.8786 
Loop time of 67.8681 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.273 ns/day, 18.852 hours/ns, 14.734 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    | 67.334     | 67.334     | 67.334     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09833    | 0.09833    | 0.09833    |   0.0 |  0.14
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35682    | 0.35682    | 0.35682    |   0.0 |  0.53
Other   |            | 0.07935    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534562 ave 534562 max 534562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534562
Ave neighs/atom = 133.641
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 = 253.221039925582, Press = -3.69077784339666
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13784.822   -13784.822   -13914.318   -13914.318    250.51869    250.51869    47019.571    47019.571    1499.8786    1499.8786 
   15000   -13781.058   -13781.058   -13911.869   -13911.869    253.06371    253.06371    47087.206    47087.206   -76.402437   -76.402437 
Loop time of 65.6722 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.316 ns/day, 18.242 hours/ns, 15.227 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.139     | 65.139     | 65.139     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0979     | 0.0979     | 0.0979     |   0.0 |  0.15
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.39636    | 0.39636    | 0.39636    |   0.0 |  0.60
Other   |            | 0.03916    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534770 ave 534770 max 534770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534770
Ave neighs/atom = 133.692
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 = 253.245487467567, Press = -9.19522822819215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13781.058   -13781.058   -13911.869   -13911.869    253.06371    253.06371    47087.206    47087.206   -76.402437   -76.402437 
   16000    -13780.41    -13780.41   -13912.713   -13912.713    255.94846    255.94846    47137.738    47137.738   -1531.5049   -1531.5049 
Loop time of 65.1544 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.326 ns/day, 18.098 hours/ns, 15.348 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.679     | 64.679     | 64.679     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037862   | 0.037862   | 0.037862   |   0.0 |  0.06
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40783    | 0.40783    | 0.40783    |   0.0 |  0.63
Other   |            | 0.02996    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534396 ave 534396 max 534396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534396
Ave neighs/atom = 133.599
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 = 253.17804899511, Press = -1.0614087433414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -13780.41    -13780.41   -13912.713   -13912.713    255.94846    255.94846    47137.738    47137.738   -1531.5049   -1531.5049 
   17000   -13785.675   -13785.675   -13912.976   -13912.976    246.27267    246.27267      47063.9      47063.9    396.31806    396.31806 
Loop time of 66.1352 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.306 ns/day, 18.371 hours/ns, 15.121 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.639     | 65.639     | 65.639     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057989   | 0.057989   | 0.057989   |   0.0 |  0.09
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.41856    | 0.41856    | 0.41856    |   0.0 |  0.63
Other   |            | 0.01915    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534278 ave 534278 max 534278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534278
Ave neighs/atom = 133.57
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 = 253.163325033004, Press = -0.207630066337496
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13785.675   -13785.675   -13912.976   -13912.976    246.27267    246.27267      47063.9      47063.9    396.31806    396.31806 
   18000   -13780.791   -13780.791   -13914.079   -13914.079    257.85516    257.85516    47067.327    47067.327    293.84774    293.84774 
Loop time of 65.5344 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.318 ns/day, 18.204 hours/ns, 15.259 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.977     | 64.977     | 64.977     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.118      | 0.118      | 0.118      |   0.0 |  0.18
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40036    | 0.40036    | 0.40036    |   0.0 |  0.61
Other   |            | 0.03934    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534586 ave 534586 max 534586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534586
Ave neighs/atom = 133.647
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 = 253.212417888294, Press = -1.3346140993775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13780.791   -13780.791   -13914.079   -13914.079    257.85516    257.85516    47067.327    47067.327    293.84774    293.84774 
   19000   -13783.672   -13783.672   -13914.834   -13914.834    253.74228    253.74228    47096.321    47096.321   -704.53858   -704.53858 
Loop time of 65.8212 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.313 ns/day, 18.284 hours/ns, 15.193 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.247     | 65.247     | 65.247     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098033   | 0.098033   | 0.098033   |   0.0 |  0.15
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40686    | 0.40686    | 0.40686    |   0.0 |  0.62
Other   |            | 0.06931    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534582 ave 534582 max 534582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534582
Ave neighs/atom = 133.645
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 = 253.259797794565, Press = -3.56326656788072
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13783.672   -13783.672   -13914.834   -13914.834    253.74228    253.74228    47096.321    47096.321   -704.53858   -704.53858 
   20000   -13774.461   -13774.461   -13908.686   -13908.686    259.66744    259.66744    47170.985    47170.985   -1891.3421   -1891.3421 
Loop time of 65.8654 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.312 ns/day, 18.296 hours/ns, 15.182 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.411     | 65.411     | 65.411     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077993   | 0.077993   | 0.077993   |   0.0 |  0.12
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.33735    | 0.33735    | 0.33735    |   0.0 |  0.51
Other   |            | 0.03933    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534488 ave 534488 max 534488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534488
Ave neighs/atom = 133.622
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 = 253.318834223107, Press = -0.555355839290806
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13774.461   -13774.461   -13908.686   -13908.686    259.66744    259.66744    47170.985    47170.985   -1891.3421   -1891.3421 
   21000   -13781.784   -13781.784   -13913.891   -13913.891    255.56849    255.56849    47052.012    47052.012    712.12405    712.12405 
Loop time of 63.5125 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.360 ns/day, 17.642 hours/ns, 15.745 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.028     | 63.028     | 63.028     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12785    | 0.12785    | 0.12785    |   0.0 |  0.20
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31723    | 0.31723    | 0.31723    |   0.0 |  0.50
Other   |            | 0.03909    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534194 ave 534194 max 534194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534194
Ave neighs/atom = 133.548
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 = 253.362573545968, Press = 1.24480340581877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13781.784   -13781.784   -13913.891   -13913.891    255.56849    255.56849    47052.012    47052.012    712.12405    712.12405 
   22000   -13779.812   -13779.812   -13913.187   -13913.187    258.02354    258.02354    47069.355    47069.355    331.91991    331.91991 
Loop time of 63.101 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.369 ns/day, 17.528 hours/ns, 15.848 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    | 62.625     | 62.625     | 62.625     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077992   | 0.077992   | 0.077992   |   0.0 |  0.12
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33859    | 0.33859    | 0.33859    |   0.0 |  0.54
Other   |            | 0.05912    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534664 ave 534664 max 534664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534664
Ave neighs/atom = 133.666
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 = 253.318229510029, Press = -2.31946490052038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13779.812   -13779.812   -13913.187   -13913.187    258.02354    258.02354    47069.355    47069.355    331.91991    331.91991 
   23000   -13785.202   -13785.202   -13913.242   -13913.242    247.70216    247.70216    47084.332    47084.332   -208.46066   -208.46066 
Loop time of 58.1143 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.487 ns/day, 16.143 hours/ns, 17.207 timesteps/s
47.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.631     | 57.631     | 57.631     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058776   | 0.058776   | 0.058776   |   0.0 |  0.10
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.34492    | 0.34492    | 0.34492    |   0.0 |  0.59
Other   |            | 0.07928    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 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:  534532 ave 534532 max 534532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534532
Ave neighs/atom = 133.633
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 = 253.223987280143, Press = -2.73611621862648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13785.202   -13785.202   -13913.242   -13913.242    247.70216    247.70216    47084.332    47084.332   -208.46066   -208.46066 
   24000   -13781.441   -13781.441   -13911.143   -13911.143     250.9174     250.9174    47110.064    47110.064   -688.83943   -688.83943 
Loop time of 55.2508 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.564 ns/day, 15.347 hours/ns, 18.099 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.736     | 54.736     | 54.736     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037695   | 0.037695   | 0.037695   |   0.0 |  0.07
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.43751    | 0.43751    | 0.43751    |   0.0 |  0.79
Other   |            | 0.03926    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534600 ave 534600 max 534600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534600
Ave neighs/atom = 133.65
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 = 253.207689352861, Press = -2.03801303832297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13781.441   -13781.441   -13911.143   -13911.143     250.9174     250.9174    47110.064    47110.064   -688.83943   -688.83943 
   25000   -13774.998   -13774.998   -13908.954   -13908.954    259.14565    259.14565    47101.772    47101.772   -42.595275   -42.595275 
Loop time of 55.0716 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.569 ns/day, 15.298 hours/ns, 18.158 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    | 54.637     | 54.637     | 54.637     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078097   | 0.078097   | 0.078097   |   0.0 |  0.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31725    | 0.31725    | 0.31725    |   0.0 |  0.58
Other   |            | 0.03931    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 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:  534382 ave 534382 max 534382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534382
Ave neighs/atom = 133.595
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
47084.9877539087

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0