# 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 3.9200811892747867*${_u_distance}
variable latticeconst_converted equal 3.9200811892747867*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.92008118927479
Lattice spacing in x,y,z = 3.92008 3.92008 3.92008
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.2008 39.2008 39.2008)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000484943 secs

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Pt__MO_601539325066_000
pair_coeff    * * Pt
mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60240.0308381353    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60240.0308381353/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60240.0308381353/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60240.0308381353/(1*1*${_u_distance})
variable      V0_metal equal 60240.0308381353/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60240.0308381353*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60240.0308381353 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.19819
  ghost atom cutoff = 8.19819
  binsize = 4.0991, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.19819
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22907.779   -22907.779   -23079.988   -23079.988       333.15       333.15    60240.031    60240.031    3053.6533    3053.6533 
    1000   -22707.099   -22707.099    -22884.03    -22884.03    342.28397    342.28397    60940.492    60940.492     2832.226     2832.226 
Loop time of 23.3642 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.698 ns/day, 6.490 hours/ns, 42.800 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.029     | 23.029     | 23.029     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052858   | 0.052858   | 0.052858   |   0.0 |  0.23
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.24124    | 0.24124    | 0.24124    |   0.0 |  1.03
Other   |            | 0.0413     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22707.099   -22707.099    -22884.03    -22884.03    342.28397    342.28397    60940.492    60940.492     2832.226     2832.226 
    2000   -22731.593   -22731.593   -22889.949   -22889.949    306.34907    306.34907    60985.968    60985.968    -284.0264    -284.0264 
Loop time of 23.1627 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.730 ns/day, 6.434 hours/ns, 43.173 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.586     | 22.586     | 22.586     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13382    | 0.13382    | 0.13382    |   0.0 |  0.58
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.42097    | 0.42097    | 0.42097    |   0.0 |  1.82
Other   |            | 0.02139    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  574830 ave 574830 max 574830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574830
Ave neighs/atom = 143.708
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22731.593   -22731.593   -22889.949   -22889.949    306.34907    306.34907    60985.968    60985.968    -284.0264    -284.0264 
    3000     -22717.5     -22717.5   -22891.033   -22891.033    335.70994    335.70994    60951.925    60951.925    1111.7159    1111.7159 
Loop time of 22.6043 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.822 ns/day, 6.279 hours/ns, 44.239 timesteps/s
53.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.129     | 22.129     | 22.129     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15309    | 0.15309    | 0.15309    |   0.0 |  0.68
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.30056    | 0.30056    | 0.30056    |   0.0 |  1.33
Other   |            | 0.02127    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  573336 ave 573336 max 573336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573336
Ave neighs/atom = 143.334
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000     -22717.5     -22717.5   -22891.033   -22891.033    335.70994    335.70994    60951.925    60951.925    1111.7159    1111.7159 
    4000   -22728.066   -22728.066   -22899.416   -22899.416     331.4895     331.4895    60926.655    60926.655     1055.851     1055.851 
Loop time of 24.0554 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.592 ns/day, 6.682 hours/ns, 41.571 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.579     | 23.579     | 23.579     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15358    | 0.15358    | 0.15358    |   0.0 |  0.64
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.28205    | 0.28205    | 0.28205    |   0.0 |  1.17
Other   |            | 0.04121    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  573500 ave 573500 max 573500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573500
Ave neighs/atom = 143.375
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22728.066   -22728.066   -22899.416   -22899.416     331.4895     331.4895    60926.655    60926.655     1055.851     1055.851 
    5000   -22726.176   -22726.176   -22900.911   -22900.911    338.03799    338.03799    60880.927    60880.927    2661.9387    2661.9387 
Loop time of 20.4541 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.224 ns/day, 5.682 hours/ns, 48.890 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.158     | 20.158     | 20.158     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073296   | 0.073296   | 0.073296   |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20183    | 0.20183    | 0.20183    |   0.0 |  0.99
Other   |            | 0.02137    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  573358 ave 573358 max 573358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573358
Ave neighs/atom = 143.339
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 = 334.948495409704, Press = -416.881788805402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22726.176   -22726.176   -22900.911   -22900.911    338.03799    338.03799    60880.927    60880.927    2661.9387    2661.9387 
    6000   -22727.704   -22727.704    -22898.42    -22898.42    330.26224    330.26224    60934.724    60934.724    771.50895    771.50895 
Loop time of 21.615 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.997 ns/day, 6.004 hours/ns, 46.264 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.255     | 21.255     | 21.255     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073593   | 0.073593   | 0.073593   |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.2649     | 0.2649     | 0.2649     |   0.0 |  1.23
Other   |            | 0.02123    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  573896 ave 573896 max 573896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573896
Ave neighs/atom = 143.474
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 = 333.32012909232, Press = -52.7654235504347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22727.704   -22727.704    -22898.42    -22898.42    330.26224    330.26224    60934.724    60934.724    771.50895    771.50895 
    7000   -22721.765   -22721.765   -22895.637   -22895.637    336.36828    336.36828    61003.966    61003.966   -1763.0247   -1763.0247 
Loop time of 25.9745 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.326 ns/day, 7.215 hours/ns, 38.499 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.461     | 25.461     | 25.461     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073325   | 0.073325   | 0.073325   |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37821    | 0.37821    | 0.37821    |   0.0 |  1.46
Other   |            | 0.06183    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  573618 ave 573618 max 573618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573618
Ave neighs/atom = 143.405
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 = 333.0857077441, Press = -20.562532436569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22721.765   -22721.765   -22895.637   -22895.637    336.36828    336.36828    61003.966    61003.966   -1763.0247   -1763.0247 
    8000   -22720.569   -22720.569   -22896.343   -22896.343    340.04686    340.04686    61011.712    61011.712    -2168.611    -2168.611 
Loop time of 26.1117 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.309 ns/day, 7.253 hours/ns, 38.297 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.539     | 25.539     | 25.539     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053972   | 0.053972   | 0.053972   |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49737    | 0.49737    | 0.49737    |   0.0 |  1.90
Other   |            | 0.02131    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  572652 ave 572652 max 572652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572652
Ave neighs/atom = 143.163
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 = 333.207470490155, Press = -25.9302799560736
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22720.569   -22720.569   -22896.343   -22896.343    340.04686    340.04686    61011.712    61011.712    -2168.611    -2168.611 
    9000   -22728.763   -22728.763   -22901.061   -22901.061    333.32182    333.32182    60977.533    60977.533   -1328.4703   -1328.4703 
Loop time of 24.4258 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.537 ns/day, 6.785 hours/ns, 40.940 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.955     | 23.955     | 23.955     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083249   | 0.083249   | 0.083249   |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36607    | 0.36607    | 0.36607    |   0.0 |  1.50
Other   |            | 0.02125    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  572530 ave 572530 max 572530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572530
Ave neighs/atom = 143.132
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 = 332.887804017624, Press = -18.5744479083032
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22728.763   -22728.763   -22901.061   -22901.061    333.32182    333.32182    60977.533    60977.533   -1328.4703   -1328.4703 
   10000   -22724.312   -22724.312   -22897.881   -22897.881    335.78054    335.78054    60960.826    60960.826   -416.29285   -416.29285 
Loop time of 24.8532 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.476 ns/day, 6.904 hours/ns, 40.236 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.431     | 24.431     | 24.431     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1435     | 0.1435     | 0.1435     |   0.0 |  0.58
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.23714    | 0.23714    | 0.23714    |   0.0 |  0.95
Other   |            | 0.04135    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  572494 ave 572494 max 572494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572494
Ave neighs/atom = 143.124
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 = 332.82088725781, Press = -13.5529016655984
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22724.312   -22724.312   -22897.881   -22897.881    335.78054    335.78054    60960.826    60960.826   -416.29285   -416.29285 
   11000   -22728.672   -22728.672   -22899.113   -22899.113    329.72803    329.72803    60979.779    60979.779   -1339.6206   -1339.6206 
Loop time of 25.4306 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.397 ns/day, 7.064 hours/ns, 39.323 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    | 24.94      | 24.94      | 24.94      |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093285   | 0.093285   | 0.093285   |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37607    | 0.37607    | 0.37607    |   0.0 |  1.48
Other   |            | 0.02124    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  572700 ave 572700 max 572700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572700
Ave neighs/atom = 143.175
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 = 332.93621490649, Press = -14.1362915871865
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22728.672   -22728.672   -22899.113   -22899.113    329.72803    329.72803    60979.779    60979.779   -1339.6206   -1339.6206 
   12000   -22721.808   -22721.808   -22894.186   -22894.186    333.47643    333.47643    60971.737    60971.737   -386.15936   -386.15936 
Loop time of 25.6488 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.369 ns/day, 7.125 hours/ns, 38.988 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.057     | 25.057     | 25.057     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15368    | 0.15368    | 0.15368    |   0.0 |  0.60
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36677    | 0.36677    | 0.36677    |   0.0 |  1.43
Other   |            | 0.07143    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  572200 ave 572200 max 572200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572200
Ave neighs/atom = 143.05
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 = 333.037036729168, Press = -2.12060142394973
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22721.808   -22721.808   -22894.186   -22894.186    333.47643    333.47643    60971.737    60971.737   -386.15936   -386.15936 
   13000    -22726.23    -22726.23   -22896.968   -22896.968    330.30251    330.30251    60930.795    60930.795    1172.6642    1172.6642 
Loop time of 23.539 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.671 ns/day, 6.539 hours/ns, 42.483 timesteps/s
51.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.047     | 23.047     | 23.047     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14367    | 0.14367    | 0.14367    |   0.0 |  0.61
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32672    | 0.32672    | 0.32672    |   0.0 |  1.39
Other   |            | 0.02155    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  572696 ave 572696 max 572696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572696
Ave neighs/atom = 143.174
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 = 332.79582959968, Press = -0.591748537315195
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -22726.23    -22726.23   -22896.968   -22896.968    330.30251    330.30251    60930.795    60930.795    1172.6642    1172.6642 
   14000   -22725.854   -22725.854   -22898.735   -22898.735     334.4511     334.4511    60963.497    60963.497    -505.9844    -505.9844 
Loop time of 26.801 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.224 ns/day, 7.445 hours/ns, 37.312 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.309     | 26.309     | 26.309     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093428   | 0.093428   | 0.093428   |   0.0 |  0.35
Output  | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 |   0.0 |  0.00
Modify  | 0.33738    | 0.33738    | 0.33738    |   0.0 |  1.26
Other   |            | 0.06148    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  573382 ave 573382 max 573382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573382
Ave neighs/atom = 143.345
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 = 332.954758751944, Press = -2.92846875462215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22725.854   -22725.854   -22898.735   -22898.735     334.4511     334.4511    60963.497    60963.497    -505.9844    -505.9844 
   15000   -22720.575   -22720.575   -22895.846   -22895.846    339.07359    339.07359    60986.116    60986.116   -1227.0009   -1227.0009 
Loop time of 25.423 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.398 ns/day, 7.062 hours/ns, 39.334 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.002     | 25.002     | 25.002     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093309   | 0.093309   | 0.093309   |   0.0 |  0.37
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3062     | 0.3062     | 0.3062     |   0.0 |  1.20
Other   |            | 0.02131    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  572924 ave 572924 max 572924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572924
Ave neighs/atom = 143.231
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 = 332.934593495347, Press = -4.85396686347646
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22720.575   -22720.575   -22895.846   -22895.846    339.07359    339.07359    60986.116    60986.116   -1227.0009   -1227.0009 
   16000   -22722.824   -22722.824   -22892.374   -22892.374    328.00659    328.00659    61019.573    61019.573   -1987.8511   -1987.8511 
Loop time of 25.1936 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.429 ns/day, 6.998 hours/ns, 39.693 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.61      | 24.61      | 24.61      |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11358    | 0.11358    | 0.11358    |   0.0 |  0.45
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.36881    | 0.36881    | 0.36881    |   0.0 |  1.46
Other   |            | 0.1015     |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 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:  572652 ave 572652 max 572652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572652
Ave neighs/atom = 143.163
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 = 332.890384780651, Press = -5.87703994093066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22722.824   -22722.824   -22892.374   -22892.374    328.00659    328.00659    61019.573    61019.573   -1987.8511   -1987.8511 
   17000   -22724.934   -22724.934   -22896.272   -22896.272     331.4639     331.4639    60999.574    60999.574   -1787.5768   -1787.5768 
Loop time of 25.4418 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.396 ns/day, 7.067 hours/ns, 39.305 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.951     | 24.951     | 24.951     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073061   | 0.073061   | 0.073061   |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3564     | 0.3564     | 0.3564     |   0.0 |  1.40
Other   |            | 0.06134    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  573124 ave 573124 max 573124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573124
Ave neighs/atom = 143.281
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 = 332.834861479737, Press = -0.265015855809638
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22724.934   -22724.934   -22896.272   -22896.272     331.4639     331.4639    60999.574    60999.574   -1787.5768   -1787.5768 
   18000    -22724.03    -22724.03   -22896.999   -22896.999    334.62131    334.62131    60990.473    60990.473   -1456.0764   -1456.0764 
Loop time of 25.7474 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.356 ns/day, 7.152 hours/ns, 38.839 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.099     | 25.099     | 25.099     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13322    | 0.13322    | 0.13322    |   0.0 |  0.52
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.49405    | 0.49405    | 0.49405    |   0.0 |  1.92
Other   |            | 0.02156    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  572876 ave 572876 max 572876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572876
Ave neighs/atom = 143.219
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 = 332.916845990994, Press = -1.62440269677264
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -22724.03    -22724.03   -22896.999   -22896.999    334.62131    334.62131    60990.473    60990.473   -1456.0764   -1456.0764 
   19000   -22725.342   -22725.342   -22894.944   -22894.944    328.10466    328.10466    60960.326    60960.326     175.8624     175.8624 
Loop time of 24.3362 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.550 ns/day, 6.760 hours/ns, 41.091 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.876     | 23.876     | 23.876     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11293    | 0.11293    | 0.11293    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28622    | 0.28622    | 0.28622    |   0.0 |  1.18
Other   |            | 0.06132    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  572836 ave 572836 max 572836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572836
Ave neighs/atom = 143.209
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 = 332.895997798267, Press = -3.05304964979786
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22725.342   -22725.342   -22894.944   -22894.944    328.10466    328.10466    60960.326    60960.326     175.8624     175.8624 
   20000   -22719.199   -22719.199   -22891.004   -22891.004    332.36916    332.36916    60984.966    60984.966    -394.5146    -394.5146 
Loop time of 25.232 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.424 ns/day, 7.009 hours/ns, 39.632 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.783     | 24.783     | 24.783     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16324    | 0.16324    | 0.16324    |   0.0 |  0.65
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.22486    | 0.22486    | 0.22486    |   0.0 |  0.89
Other   |            | 0.06117    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  573304 ave 573304 max 573304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573304
Ave neighs/atom = 143.326
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 = 332.948468241887, Press = -2.18181688229563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22719.199   -22719.199   -22891.004   -22891.004    332.36916    332.36916    60984.966    60984.966    -394.5146    -394.5146 
   21000    -22723.08    -22723.08   -22897.349   -22897.349    337.13546    337.13546    60905.257    60905.257    1897.1761    1897.1761 
Loop time of 27.9537 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.091 ns/day, 7.765 hours/ns, 35.773 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.285     | 27.285     | 27.285     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092899   | 0.092899   | 0.092899   |   0.0 |  0.33
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.45441    | 0.45441    | 0.45441    |   0.0 |  1.63
Other   |            | 0.1216     |            |       |  0.44

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  573252 ave 573252 max 573252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573252
Ave neighs/atom = 143.313
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 = 333.054947048564, Press = -1.34537805483226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -22723.08    -22723.08   -22897.349   -22897.349    337.13546    337.13546    60905.257    60905.257    1897.1761    1897.1761 
   22000   -22720.756   -22720.756   -22896.068   -22896.068    339.15324    339.15324    60914.234    60914.234    2101.8817    2101.8817 
Loop time of 27.5191 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.140 ns/day, 7.644 hours/ns, 36.338 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.871     | 26.871     | 26.871     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11478    | 0.11478    | 0.11478    |   0.0 |  0.42
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.49233    | 0.49233    | 0.49233    |   0.0 |  1.79
Other   |            | 0.04113    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  573282 ave 573282 max 573282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573282
Ave neighs/atom = 143.321
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 = 333.141817780737, Press = -2.81490251213022
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22720.756   -22720.756   -22896.068   -22896.068    339.15324    339.15324    60914.234    60914.234    2101.8817    2101.8817 
   23000   -22729.539   -22729.539   -22900.357   -22900.357    330.45824    330.45824    60917.956    60917.956    974.41946    974.41946 
Loop time of 28.6583 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.015 ns/day, 7.961 hours/ns, 34.894 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    | 28.171     | 28.171     | 28.171     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13287    | 0.13287    | 0.13287    |   0.0 |  0.46
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33372    | 0.33372    | 0.33372    |   0.0 |  1.16
Other   |            | 0.02109    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  573906 ave 573906 max 573906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573906
Ave neighs/atom = 143.476
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 = 333.203370851002, Press = -3.44712627263104
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22729.539   -22729.539   -22900.357   -22900.357    330.45824    330.45824    60917.956    60917.956    974.41946    974.41946 
   24000   -22727.797   -22727.797   -22897.529   -22897.529    328.35798    328.35798    60923.552    60923.552    1334.8666    1334.8666 
Loop time of 27.8513 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.102 ns/day, 7.736 hours/ns, 35.905 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.456     | 27.456     | 27.456     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052334   | 0.052334   | 0.052334   |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32253    | 0.32253    | 0.32253    |   0.0 |  1.16
Other   |            | 0.0208     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  572884 ave 572884 max 572884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572884
Ave neighs/atom = 143.221
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.150123437951, Press = -2.97401845955384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22727.797   -22727.797   -22897.529   -22897.529    328.35798    328.35798    60923.552    60923.552    1334.8666    1334.8666 
   25000   -22721.338   -22721.338   -22896.106   -22896.106    338.09996    338.09996    60958.123    60958.123   -80.602064   -80.602064 
Loop time of 26.7894 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.225 ns/day, 7.442 hours/ns, 37.328 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.392     | 26.392     | 26.392     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05272    | 0.05272    | 0.05272    |   0.0 |  0.20
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30312    | 0.30312    | 0.30312    |   0.0 |  1.13
Other   |            | 0.04113    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  573506 ave 573506 max 573506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573506
Ave neighs/atom = 143.376
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 = 333.169961850609, Press = -2.27198731667528
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -22721.338   -22721.338   -22896.106   -22896.106    338.09996    338.09996    60958.123    60958.123   -80.602064   -80.602064 
   26000   -22722.359   -22722.359   -22894.353   -22894.353    332.73386    332.73386    60953.505    60953.505    477.19045    477.19045 
Loop time of 25.7328 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.358 ns/day, 7.148 hours/ns, 38.861 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.296     | 25.296     | 25.296     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13285    | 0.13285    | 0.13285    |   0.0 |  0.52
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28368    | 0.28368    | 0.28368    |   0.0 |  1.10
Other   |            | 0.02077    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  573076 ave 573076 max 573076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573076
Ave neighs/atom = 143.269
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 = 333.143650955025, Press = -3.23030029779165
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22722.359   -22722.359   -22894.353   -22894.353    332.73386    332.73386    60953.505    60953.505    477.19045    477.19045 
   27000   -22726.901   -22726.901   -22898.069   -22898.069    331.13596    331.13596    60924.276    60924.276     1193.189     1193.189 
Loop time of 26.1754 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.301 ns/day, 7.271 hours/ns, 38.204 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.618     | 25.618     | 25.618     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11306    | 0.11306    | 0.11306    |   0.0 |  0.43
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.38263    | 0.38263    | 0.38263    |   0.0 |  1.46
Other   |            | 0.06121    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  573654 ave 573654 max 573654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573654
Ave neighs/atom = 143.413
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 = 333.126085669238, Press = -2.03884628185165
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -22726.901   -22726.901   -22898.069   -22898.069    331.13596    331.13596    60924.276    60924.276     1193.189     1193.189 
   28000    -22727.23    -22727.23   -22897.445   -22897.445    329.29297    329.29297    60898.705    60898.705    2142.4324    2142.4324 
Loop time of 26.253 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.291 ns/day, 7.292 hours/ns, 38.091 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.796     | 25.796     | 25.796     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1327     | 0.1327     | 0.1327     |   0.0 |  0.51
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.26316    | 0.26316    | 0.26316    |   0.0 |  1.00
Other   |            | 0.06103    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  573488 ave 573488 max 573488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573488
Ave neighs/atom = 143.372
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 = 333.13705786645, Press = -3.17891170986873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -22727.23    -22727.23   -22897.445   -22897.445    329.29297    329.29297    60898.705    60898.705    2142.4324    2142.4324 
   29000   -22723.593   -22723.593   -22894.796   -22894.796    331.20313    331.20313    60944.916    60944.916    608.99087    608.99087 
Loop time of 24.4738 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.530 ns/day, 6.798 hours/ns, 40.860 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24         | 24         | 24         |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13297    | 0.13297    | 0.13297    |   0.0 |  0.54
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31993    | 0.31993    | 0.31993    |   0.0 |  1.31
Other   |            | 0.02098    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  573810 ave 573810 max 573810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573810
Ave neighs/atom = 143.452
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 = 333.10171799417, Press = -2.13807311874561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -22723.593   -22723.593   -22894.796   -22894.796    331.20313    331.20313    60944.916    60944.916    608.99087    608.99087 
   30000   -22721.051   -22721.051   -22892.568   -22892.568    331.81114    331.81114    61002.982    61002.982   -1284.3684   -1284.3684 
Loop time of 26.1975 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.298 ns/day, 7.277 hours/ns, 38.172 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.72      | 25.72      | 25.72      |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073102   | 0.073102   | 0.073102   |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38254    | 0.38254    | 0.38254    |   0.0 |  1.46
Other   |            | 0.02204    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  573062 ave 573062 max 573062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573062
Ave neighs/atom = 143.266
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 = 333.061985824401, Press = -2.25023974564198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -22721.051   -22721.051   -22892.568   -22892.568    331.81114    331.81114    61002.982    61002.982   -1284.3684   -1284.3684 
   31000   -22727.975   -22727.975   -22898.561   -22898.561    330.01024    330.01024    60963.675    60963.675   -621.97621   -621.97621 
Loop time of 27.4744 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.145 ns/day, 7.632 hours/ns, 36.397 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    | 26.883     | 26.883     | 26.883     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11284    | 0.11284    | 0.11284    |   0.0 |  0.41
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.45686    | 0.45686    | 0.45686    |   0.0 |  1.66
Other   |            | 0.02126    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  573070 ave 573070 max 573070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573070
Ave neighs/atom = 143.268
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 = 333.015058234277, Press = -3.45974408823413
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -22727.975   -22727.975   -22898.561   -22898.561    330.01024    330.01024    60963.675    60963.675   -621.97621   -621.97621 
   32000    -22722.11    -22722.11   -22896.068   -22896.068    336.53474    336.53474    60971.918    60971.918   -420.84367   -420.84367 
Loop time of 29.0515 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.974 ns/day, 8.070 hours/ns, 34.422 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.497     | 28.497     | 28.497     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11303    | 0.11303    | 0.11303    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3408     | 0.3408     | 0.3408     |   0.0 |  1.17
Other   |            | 0.101      |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  572886 ave 572886 max 572886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572886
Ave neighs/atom = 143.221
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.028843886203, Press = -2.80240022644238
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -22722.11    -22722.11   -22896.068   -22896.068    336.53474    336.53474    60971.918    60971.918   -420.84367   -420.84367 
   33000   -22724.407   -22724.407   -22898.854   -22898.854    337.47915    337.47915    60984.447    60984.447   -1436.8809   -1436.8809 
Loop time of 31.1089 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.777 ns/day, 8.641 hours/ns, 32.145 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.614     | 30.614     | 30.614     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11236    | 0.11236    | 0.11236    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3213     | 0.3213     | 0.3213     |   0.0 |  1.03
Other   |            | 0.06096    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  573028 ave 573028 max 573028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573028
Ave neighs/atom = 143.257
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 = 333.096457763107, Press = -3.35773885885313
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -22724.407   -22724.407   -22898.854   -22898.854    337.47915    337.47915    60984.447    60984.447   -1436.8809   -1436.8809 
   34000   -22720.026   -22720.026    -22894.45    -22894.45    337.43605    337.43605    61004.578    61004.578   -1807.9725   -1807.9725 
Loop time of 30.2194 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.859 ns/day, 8.394 hours/ns, 33.091 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    | 29.552     | 29.552     | 29.552     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18253    | 0.18253    | 0.18253    |   0.0 |  0.60
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44375    | 0.44375    | 0.44375    |   0.0 |  1.47
Other   |            | 0.04104    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  572662 ave 572662 max 572662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572662
Ave neighs/atom = 143.166
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 = 333.115318768893, Press = -2.24569304142496
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -22720.026   -22720.026    -22894.45    -22894.45    337.43605    337.43605    61004.578    61004.578   -1807.9725   -1807.9725 
   35000   -22722.931   -22722.931   -22892.355   -22892.355    327.76158    327.76158    60964.648    60964.648    263.21718    263.21718 
Loop time of 28.9681 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.983 ns/day, 8.047 hours/ns, 34.521 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.258     | 28.258     | 28.258     |   0.0 | 97.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22601    | 0.22601    | 0.22601    |   0.0 |  0.78
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42261    | 0.42261    | 0.42261    |   0.0 |  1.46
Other   |            | 0.06119    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  572488 ave 572488 max 572488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572488
Ave neighs/atom = 143.122
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 = 333.164204991672, Press = -0.906529453295068
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -22722.931   -22722.931   -22892.355   -22892.355    327.76158    327.76158    60964.648    60964.648    263.21718    263.21718 
   36000   -22721.191   -22721.191    -22895.03    -22895.03     336.3032     336.3032    61011.163    61011.163   -1919.2847   -1919.2847 
Loop time of 29.038 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.975 ns/day, 8.066 hours/ns, 34.438 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.403     | 28.403     | 28.403     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092445   | 0.092445   | 0.092445   |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.5016     | 0.5016     | 0.5016     |   0.0 |  1.73
Other   |            | 0.04116    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  573168 ave 573168 max 573168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573168
Ave neighs/atom = 143.292
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
60958.3538530534

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0