# 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 3.9946166351437573*${_u_distance}
variable latticeconst_converted equal 3.9946166351437573*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.99461663514376
Lattice spacing in x,y,z = 3.99462 3.99462 3.99462
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.9462 39.9462 39.9462)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000451088 secs

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

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 63741.9460982933    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 63741.9460982933/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 63741.9460982933/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 63741.9460982933/(1*1*${_u_distance})
variable      V0_metal equal 63741.9460982933/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 63741.9460982933*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 63741.9460982933 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.61876
  ghost atom cutoff = 7.61876
  binsize = 3.80938, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.61876
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12977.576   -12977.576   -13139.446   -13139.446       313.15       313.15    63741.946    63741.946    2712.4509    2712.4509 
    1000   -12798.594   -12798.594   -12960.241   -12960.241    312.71677    312.71677    65496.602    65496.602    159.50859    159.50859 
Loop time of 75.7745 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.140 ns/day, 21.048 hours/ns, 13.197 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    | 75.27      | 75.27      | 75.27      |   0.0 | 99.33
Neigh   | 0.035983   | 0.035983   | 0.035983   |   0.0 |  0.05
Comm    | 0.059596   | 0.059596   | 0.059596   |   0.0 |  0.08
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38875    | 0.38875    | 0.38875    |   0.0 |  0.51
Other   |            | 0.02008    |            |       |  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:  481166 ave 481166 max 481166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 481166
Ave neighs/atom = 120.291
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12798.594   -12798.594   -12960.241   -12960.241    312.71677    312.71677    65496.602    65496.602    159.50859    159.50859 
    2000   -12814.804   -12814.804   -12972.622   -12972.622    305.30979    305.30979    65491.099    65491.099   -361.32537   -361.32537 
Loop time of 73.6226 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.174 ns/day, 20.451 hours/ns, 13.583 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    | 73.032     | 73.032     | 73.032     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069957   | 0.069957   | 0.069957   |   0.0 |  0.10
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42008    | 0.42008    | 0.42008    |   0.0 |  0.57
Other   |            | 0.1002     |            |       |  0.14

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:  471714 ave 471714 max 471714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471714
Ave neighs/atom = 117.928
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12814.804   -12814.804   -12972.622   -12972.622    305.30979    305.30979    65491.099    65491.099   -361.32537   -361.32537 
    3000   -12805.627   -12805.627   -12970.766   -12970.766    319.47177    319.47177    65506.342    65506.342    -130.8992    -130.8992 
Loop time of 71.454 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.209 ns/day, 19.848 hours/ns, 13.995 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    | 70.925     | 70.925     | 70.925     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13973    | 0.13973    | 0.13973    |   0.0 |  0.20
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.36922    | 0.36922    | 0.36922    |   0.0 |  0.52
Other   |            | 0.01988    |            |       |  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:  472986 ave 472986 max 472986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472986
Ave neighs/atom = 118.246
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   -12805.627   -12805.627   -12970.766   -12970.766    319.47177    319.47177    65506.342    65506.342    -130.8992    -130.8992 
    4000   -12810.083   -12810.083   -12971.832   -12971.832    312.91511    312.91511    65444.454    65444.454    78.435517    78.435517 
Loop time of 67.6719 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.277 ns/day, 18.798 hours/ns, 14.777 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    | 67.042     | 67.042     | 67.042     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09969    | 0.09969    | 0.09969    |   0.0 |  0.15
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.51015    | 0.51015    | 0.51015    |   0.0 |  0.75
Other   |            | 0.02012    |            |       |  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:  473118 ave 473118 max 473118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473118
Ave neighs/atom = 118.279
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   -12810.083   -12810.083   -12971.832   -12971.832    312.91511    312.91511    65444.454    65444.454    78.435517    78.435517 
    5000    -12809.48    -12809.48   -12971.266   -12971.266    312.98606    312.98606      65474.9      65474.9   -21.458936   -21.458936 
Loop time of 60.9012 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.419 ns/day, 16.917 hours/ns, 16.420 timesteps/s
48.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.375     | 60.375     | 60.375     |   0.0 | 99.14
Neigh   | 0.037282   | 0.037282   | 0.037282   |   0.0 |  0.06
Comm    | 0.080187   | 0.080187   | 0.080187   |   0.0 |  0.13
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36913    | 0.36913    | 0.36913    |   0.0 |  0.61
Other   |            | 0.03993    |            |       |  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:  473434 ave 473434 max 473434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473434
Ave neighs/atom = 118.359
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 314.829065016028, Press = 126.68256652831
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    -12809.48    -12809.48   -12971.266   -12971.266    312.98606    312.98606      65474.9      65474.9   -21.458936   -21.458936 
    6000   -12808.287   -12808.287   -12969.911   -12969.911    312.67365    312.67365    65539.871    65539.871    -419.0317    -419.0317 
Loop time of 59.1626 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.460 ns/day, 16.434 hours/ns, 16.903 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.705     | 58.705     | 58.705     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082979   | 0.082979   | 0.082979   |   0.0 |  0.14
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31438    | 0.31438    | 0.31438    |   0.0 |  0.53
Other   |            | 0.06015    |            |       |  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:  474042 ave 474042 max 474042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474042
Ave neighs/atom = 118.51
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.659454756287, Press = 1.84307132019211
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   -12808.287   -12808.287   -12969.911   -12969.911    312.67365    312.67365    65539.871    65539.871    -419.0317    -419.0317 
    7000   -12809.881   -12809.881    -12970.58    -12970.58    310.88276    310.88276    65411.744    65411.744    391.29931    391.29931 
Loop time of 68.3566 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.264 ns/day, 18.988 hours/ns, 14.629 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.916     | 67.916     | 67.916     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099056   | 0.099056   | 0.099056   |   0.0 |  0.14
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30121    | 0.30121    | 0.30121    |   0.0 |  0.44
Other   |            | 0.03996    |            |       |  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:  472218 ave 472218 max 472218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472218
Ave neighs/atom = 118.055
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.065327899332, Press = -16.8146281826304
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   -12809.881   -12809.881    -12970.58    -12970.58    310.88276    310.88276    65411.744    65411.744    391.29931    391.29931 
    8000   -12808.979   -12808.979   -12971.354   -12971.354    314.12667    314.12667    65288.046    65288.046    961.42652    961.42652 
Loop time of 67.6795 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.277 ns/day, 18.800 hours/ns, 14.776 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.097     | 67.097     | 67.097     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16172    | 0.16172    | 0.16172    |   0.0 |  0.24
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.36057    | 0.36057    | 0.36057    |   0.0 |  0.53
Other   |            | 0.05978    |            |       |  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:  474594 ave 474594 max 474594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474594
Ave neighs/atom = 118.648
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.875945555266, Press = 7.92983237329443
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   -12808.979   -12808.979   -12971.354   -12971.354    314.12667    314.12667    65288.046    65288.046    961.42652    961.42652 
    9000   -12809.169   -12809.169   -12969.936   -12969.936    311.01457    311.01457    65524.307    65524.307   -240.59145   -240.59145 
Loop time of 69.0165 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.252 ns/day, 19.171 hours/ns, 14.489 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.39      | 68.39      | 68.39      |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098415   | 0.098415   | 0.098415   |   0.0 |  0.14
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.48791    | 0.48791    | 0.48791    |   0.0 |  0.71
Other   |            | 0.03969    |            |       |  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:  476672 ave 476672 max 476672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476672
Ave neighs/atom = 119.168
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.967570229993, Press = 10.3750905056042
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   -12809.169   -12809.169   -12969.936   -12969.936    311.01457    311.01457    65524.307    65524.307   -240.59145   -240.59145 
   10000   -12809.624   -12809.624   -12972.667   -12972.667    315.41665    315.41665    65535.929    65535.929   -531.06044   -531.06044 
Loop time of 68.9083 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.254 ns/day, 19.141 hours/ns, 14.512 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.364     | 68.364     | 68.364     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10837    | 0.10837    | 0.10837    |   0.0 |  0.16
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.39654    | 0.39654    | 0.39654    |   0.0 |  0.58
Other   |            | 0.03944    |            |       |  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:  472964 ave 472964 max 472964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472964
Ave neighs/atom = 118.241
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.877122150738, Press = 0.870903933197568
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   -12809.624   -12809.624   -12972.667   -12972.667    315.41665    315.41665    65535.929    65535.929   -531.06044   -531.06044 
   11000   -12806.813   -12806.813   -12972.111   -12972.111    319.77925    319.77925    65455.276    65455.276   -22.824484   -22.824484 
Loop time of 68.1486 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.268 ns/day, 18.930 hours/ns, 14.674 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.708     | 67.708     | 67.708     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071967   | 0.071967   | 0.071967   |   0.0 |  0.11
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31877    | 0.31877    | 0.31877    |   0.0 |  0.47
Other   |            | 0.04972    |            |       |  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:  472466 ave 472466 max 472466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472466
Ave neighs/atom = 118.117
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.076171996549, Press = -2.16851255810492
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   -12806.813   -12806.813   -12972.111   -12972.111    319.77925    319.77925    65455.276    65455.276   -22.824484   -22.824484 
   12000   -12811.577   -12811.577     -12973.6     -12973.6    313.44467    313.44467    65366.637    65366.637    419.30542    419.30542 
Loop time of 77.1 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.121 ns/day, 21.417 hours/ns, 12.970 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.527     | 76.527     | 76.527     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077974   | 0.077974   | 0.077974   |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43544    | 0.43544    | 0.43544    |   0.0 |  0.56
Other   |            | 0.05944    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  473796 ave 473796 max 473796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473796
Ave neighs/atom = 118.449
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.098556363355, Press = 0.987836171312981
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   -12811.577   -12811.577     -12973.6     -12973.6    313.44467    313.44467    65366.637    65366.637    419.30542    419.30542 
   13000    -12806.99    -12806.99    -12968.84    -12968.84    313.10989    313.10989    65481.012    65481.012   -59.800043   -59.800043 
Loop time of 74.7524 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.156 ns/day, 20.765 hours/ns, 13.377 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.151     | 74.151     | 74.151     |   0.0 | 99.20
Neigh   | 0.044182   | 0.044182   | 0.044182   |   0.0 |  0.06
Comm    | 0.13891    | 0.13891    | 0.13891    |   0.0 |  0.19
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.37877    | 0.37877    | 0.37877    |   0.0 |  0.51
Other   |            | 0.03959    |            |       |  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:  473332 ave 473332 max 473332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473332
Ave neighs/atom = 118.333
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.203617687261, Press = 5.83199367142992
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    -12806.99    -12806.99    -12968.84    -12968.84    313.10989    313.10989    65481.012    65481.012   -59.800043   -59.800043 
   14000   -12812.943   -12812.943   -12971.865   -12971.865    307.44512    307.44512    65648.238    65648.238   -1171.0789   -1171.0789 
Loop time of 71.9806 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.200 ns/day, 19.995 hours/ns, 13.893 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    | 71.422     | 71.422     | 71.422     |   0.0 | 99.22
Neigh   | 0.033044   | 0.033044   | 0.033044   |   0.0 |  0.05
Comm    | 0.11857    | 0.11857    | 0.11857    |   0.0 |  0.16
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.3675     | 0.3675     | 0.3675     |   0.0 |  0.51
Other   |            | 0.03907    |            |       |  0.05

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:  472232 ave 472232 max 472232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472232
Ave neighs/atom = 118.058
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.236777699259, Press = -1.35886632146593
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12812.943   -12812.943   -12971.865   -12971.865    307.44512    307.44512    65648.238    65648.238   -1171.0789   -1171.0789 
   15000   -12801.759   -12801.759   -12969.132   -12969.132    323.79513    323.79513    65431.006    65431.006    360.61675    360.61675 
Loop time of 74.6074 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.158 ns/day, 20.724 hours/ns, 13.403 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.211     | 74.211     | 74.211     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038007   | 0.038007   | 0.038007   |   0.0 |  0.05
Output  | 0.020086   | 0.020086   | 0.020086   |   0.0 |  0.03
Modify  | 0.29824    | 0.29824    | 0.29824    |   0.0 |  0.40
Other   |            | 0.03973    |            |       |  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:  470826 ave 470826 max 470826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470826
Ave neighs/atom = 117.707
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.207790788313, Press = -1.55168833213164
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   -12801.759   -12801.759   -12969.132   -12969.132    323.79513    323.79513    65431.006    65431.006    360.61675    360.61675 
   16000   -12810.022   -12810.022   -12974.049   -12974.049    317.32107    317.32107    65380.166    65380.166    412.04635    412.04635 
Loop time of 86.277 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.001 ns/day, 23.966 hours/ns, 11.591 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.698     | 85.698     | 85.698     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098958   | 0.098958   | 0.098958   |   0.0 |  0.11
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44017    | 0.44017    | 0.44017    |   0.0 |  0.51
Other   |            | 0.0394     |            |       |  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:  474376 ave 474376 max 474376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474376
Ave neighs/atom = 118.594
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.387409238086, Press = 2.33558552006311
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   -12810.022   -12810.022   -12974.049   -12974.049    317.32107    317.32107    65380.166    65380.166    412.04635    412.04635 
   17000   -12807.264   -12807.264   -12970.578   -12970.578    315.94114    315.94114     65526.06     65526.06   -317.23871   -317.23871 
Loop time of 85.7869 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.007 ns/day, 23.830 hours/ns, 11.657 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.05      | 85.05      | 85.05      |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1182     | 0.1182     | 0.1182     |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.47858    | 0.47858    | 0.47858    |   0.0 |  0.56
Other   |            | 0.1397     |            |       |  0.16

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:  475294 ave 475294 max 475294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475294
Ave neighs/atom = 118.823
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.423060454744, Press = 2.24747563128769
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   -12807.264   -12807.264   -12970.578   -12970.578    315.94114    315.94114     65526.06     65526.06   -317.23871   -317.23871 
   18000   -12810.021   -12810.021   -12973.403   -12973.403    316.07453    316.07453    65565.521    65565.521   -722.85935   -722.85935 
Loop time of 85.858 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.006 ns/day, 23.849 hours/ns, 11.647 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.282     | 85.282     | 85.282     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15814    | 0.15814    | 0.15814    |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35812    | 0.35812    | 0.35812    |   0.0 |  0.42
Other   |            | 0.05938    |            |       |  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:  472376 ave 472376 max 472376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472376
Ave neighs/atom = 118.094
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.420995177093, Press = -0.583117868323447
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   -12810.021   -12810.021   -12973.403   -12973.403    316.07453    316.07453    65565.521    65565.521   -722.85935   -722.85935 
   19000   -12810.293   -12810.293   -12972.262   -12972.262     313.3388     313.3388    65279.469    65279.469    1027.8747    1027.8747 
Loop time of 84.2637 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.025 ns/day, 23.407 hours/ns, 11.868 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.396     | 83.396     | 83.396     |   0.0 | 98.97
Neigh   | 0.14946    | 0.14946    | 0.14946    |   0.0 |  0.18
Comm    | 0.13962    | 0.13962    | 0.13962    |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.51946    | 0.51946    | 0.51946    |   0.0 |  0.62
Other   |            | 0.0592     |            |       |  0.07

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:  475916 ave 475916 max 475916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475916
Ave neighs/atom = 118.979
Neighbor list builds = 3
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.508502320815, Press = -4.14337065453518
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   -12810.293   -12810.293   -12972.262   -12972.262     313.3388     313.3388    65279.469    65279.469    1027.8747    1027.8747 
   20000   -12807.821   -12807.821   -12971.327   -12971.327     316.3134     316.3134    65360.724    65360.724      621.958      621.958 
Loop time of 80.9292 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.068 ns/day, 22.480 hours/ns, 12.356 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.393     | 80.393     | 80.393     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07805    | 0.07805    | 0.07805    |   0.0 |  0.10
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41876    | 0.41876    | 0.41876    |   0.0 |  0.52
Other   |            | 0.03971    |            |       |  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:  477184 ave 477184 max 477184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477184
Ave neighs/atom = 119.296
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.398201342212, Press = 3.03307575718692
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   -12807.821   -12807.821   -12971.327   -12971.327     316.3134     316.3134    65360.724    65360.724      621.958      621.958 
   21000   -12808.597   -12808.597    -12968.03    -12968.03    308.43394    308.43394    65557.573    65557.573   -472.61737   -472.61737 
Loop time of 79.3066 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.089 ns/day, 22.030 hours/ns, 12.609 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.786     | 78.786     | 78.786     |   0.0 | 99.34
Neigh   | 0.056255   | 0.056255   | 0.056255   |   0.0 |  0.07
Comm    | 0.065901   | 0.065901   | 0.065901   |   0.0 |  0.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32767    | 0.32767    | 0.32767    |   0.0 |  0.41
Other   |            | 0.0705     |            |       |  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:  473938 ave 473938 max 473938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473938
Ave neighs/atom = 118.484
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.29524793999, Press = 1.5738245379144
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   -12808.597   -12808.597    -12968.03    -12968.03    308.43394    308.43394    65557.573    65557.573   -472.61737   -472.61737 
   22000   -12812.862   -12812.862   -12974.587   -12974.587    312.86898    312.86898    65518.075    65518.075   -494.37732   -494.37732 
Loop time of 79.2027 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.091 ns/day, 22.001 hours/ns, 12.626 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.469     | 78.469     | 78.469     |   0.0 | 99.07
Neigh   | 0.055639   | 0.055639   | 0.055639   |   0.0 |  0.07
Comm    | 0.11913    | 0.11913    | 0.11913    |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.49933    | 0.49933    | 0.49933    |   0.0 |  0.63
Other   |            | 0.05944    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  474900 ave 474900 max 474900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474900
Ave neighs/atom = 118.725
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.172715045768, Press = -0.233834580354027
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   -12812.862   -12812.862   -12974.587   -12974.587    312.86898    312.86898    65518.075    65518.075   -494.37732   -494.37732 
   23000   -12812.493   -12812.493   -12973.718   -12973.718    311.90087    311.90087    65378.518    65378.518    315.64721    315.64721 
Loop time of 78.4881 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.101 ns/day, 21.802 hours/ns, 12.741 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    | 77.76      | 77.76      | 77.76      |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17814    | 0.17814    | 0.17814    |   0.0 |  0.23
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.45078    | 0.45078    | 0.45078    |   0.0 |  0.57
Other   |            | 0.09926    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  473224 ave 473224 max 473224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473224
Ave neighs/atom = 118.306
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
65461.6286036986

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0