# 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 3.889999973773959*${_u_distance}
variable latticeconst_converted equal 3.889999973773959*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.88999997377396
Lattice spacing in x,y,z = 3.89 3.89 3.89
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.9 38.9 38.9)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000448942 secs

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AdamsFoilesWolfer_1989Universal6_Pd__MO_169076431435_000
pair_coeff    * * Pd
mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58863.8678094348    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8678094348/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8678094348/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58863.8678094348/(1*1*${_u_distance})
variable      V0_metal equal 58863.8678094348/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58863.8678094348*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58863.8678094348 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      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   -15498.806   -15498.806       -15640       -15640       273.15       273.15    58863.868    58863.868    2562.0828    2562.0828 
    1000    -15343.74    -15343.74   -15487.159   -15487.159    277.45301    277.45301    59414.484    59414.484   -878.55177   -878.55177 
Loop time of 12.7776 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.762 ns/day, 3.549 hours/ns, 78.262 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.419     | 12.419     | 12.419     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059403   | 0.059403   | 0.059403   |   0.0 |  0.46
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.279      | 0.279      | 0.279      |   0.0 |  2.18
Other   |            | 0.01994    |            |       |  0.16

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

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -15343.74    -15343.74   -15487.159   -15487.159    277.45301    277.45301    59414.484    59414.484   -878.55177   -878.55177 
    2000   -15357.685   -15357.685   -15498.561   -15498.561    272.53355    272.53355    59379.201    59379.201   -857.92664   -857.92664 
Loop time of 12.901 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.697 ns/day, 3.584 hours/ns, 77.514 timesteps/s
64.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.625     | 12.625     | 12.625     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059293   | 0.059293   | 0.059293   |   0.0 |  0.46
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.19716    | 0.19716    | 0.19716    |   0.0 |  1.53
Other   |            | 0.01956    |            |       |  0.15

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:  438662 ave 438662 max 438662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438662
Ave neighs/atom = 109.665
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   -15357.685   -15357.685   -15498.561   -15498.561    272.53355    272.53355    59379.201    59379.201   -857.92664   -857.92664 
    3000   -15353.685   -15353.685   -15494.552   -15494.552    272.51534    272.51534    59337.661    59337.661    802.28458    802.28458 
Loop time of 14.4628 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.974 ns/day, 4.017 hours/ns, 69.143 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.146     | 14.146     | 14.146     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039116   | 0.039116   | 0.039116   |   0.0 |  0.27
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.25733    | 0.25733    | 0.25733    |   0.0 |  1.78
Other   |            | 0.02038    |            |       |  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:  439788 ave 439788 max 439788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439788
Ave neighs/atom = 109.947
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   -15353.685   -15353.685   -15494.552   -15494.552    272.51534    272.51534    59337.661    59337.661    802.28458    802.28458 
    4000   -15356.185   -15356.185   -15495.364   -15495.364    269.25024    269.25024     59392.34     59392.34   -946.33488   -946.33488 
Loop time of 13.2746 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.509 ns/day, 3.687 hours/ns, 75.332 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.019     | 13.019     | 13.019     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058937   | 0.058937   | 0.058937   |   0.0 |  0.44
Output  | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 |   0.0 |  0.00
Modify  | 0.17664    | 0.17664    | 0.17664    |   0.0 |  1.33
Other   |            | 0.02008    |            |       |  0.15

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:  441176 ave 441176 max 441176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441176
Ave neighs/atom = 110.294
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   -15356.185   -15356.185   -15495.364   -15495.364    269.25024    269.25024     59392.34     59392.34   -946.33488   -946.33488 
    5000   -15356.653   -15356.653   -15500.883   -15500.883    279.02169    279.02169     59346.93     59346.93    51.282754    51.282754 
Loop time of 12.8541 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.722 ns/day, 3.571 hours/ns, 77.796 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.557     | 12.557     | 12.557     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059483   | 0.059483   | 0.059483   |   0.0 |  0.46
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.21745    | 0.21745    | 0.21745    |   0.0 |  1.69
Other   |            | 0.0201     |            |       |  0.16

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:  439318 ave 439318 max 439318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439318
Ave neighs/atom = 109.829
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 = 268.479411364835, Press = -344.639830707272
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   -15356.653   -15356.653   -15500.883   -15500.883    279.02169    279.02169     59346.93     59346.93    51.282754    51.282754 
    6000   -15353.896   -15353.896   -15495.532   -15495.532    274.00454    274.00454    59390.479    59390.479   -885.20818   -885.20818 
Loop time of 12.7425 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.780 ns/day, 3.540 hours/ns, 78.477 timesteps/s
66.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.397     | 12.397     | 12.397     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05984    | 0.05984    | 0.05984    |   0.0 |  0.47
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.26531    | 0.26531    | 0.26531    |   0.0 |  2.08
Other   |            | 0.02036    |            |       |  0.16

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:  441058 ave 441058 max 441058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441058
Ave neighs/atom = 110.264
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.115567920548, Press = 2.9775409623905
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   -15353.896   -15353.896   -15495.532   -15495.532    274.00454    274.00454    59390.479    59390.479   -885.20818   -885.20818 
    7000   -15356.142   -15356.142   -15494.262   -15494.262    267.20224    267.20224    59389.683    59389.683   -774.45128   -774.45128 
Loop time of 13.1869 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.552 ns/day, 3.663 hours/ns, 75.833 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.825     | 12.825     | 12.825     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059296   | 0.059296   | 0.059296   |   0.0 |  0.45
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28263    | 0.28263    | 0.28263    |   0.0 |  2.14
Other   |            | 0.01981    |            |       |  0.15

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:  440162 ave 440162 max 440162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440162
Ave neighs/atom = 110.04
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.956988712472, Press = -16.1421116666395
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   -15356.142   -15356.142   -15494.262   -15494.262    267.20224    267.20224    59389.683    59389.683   -774.45128   -774.45128 
    8000   -15353.684   -15353.684   -15493.158   -15493.158    269.82245    269.82245    59327.401    59327.401    1290.0064    1290.0064 
Loop time of 13.5354 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.383 ns/day, 3.760 hours/ns, 73.880 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.173     | 13.173     | 13.173     |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060044   | 0.060044   | 0.060044   |   0.0 |  0.44
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.28282    | 0.28282    | 0.28282    |   0.0 |  2.09
Other   |            | 0.01999    |            |       |  0.15

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:  439676 ave 439676 max 439676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439676
Ave neighs/atom = 109.919
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.983698302376, Press = -1.66026240745848
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   -15353.684   -15353.684   -15493.158   -15493.158    269.82245    269.82245    59327.401    59327.401    1290.0064    1290.0064 
    9000   -15356.258   -15356.258   -15497.678   -15497.678    273.58486    273.58486    59393.339    59393.339   -1176.5032   -1176.5032 
Loop time of 12.2605 on 1 procs for 1000 steps with 4000 atoms

Performance: 7.047 ns/day, 3.406 hours/ns, 81.563 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.979     | 11.979     | 11.979     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059292   | 0.059292   | 0.059292   |   0.0 |  0.48
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.18276    | 0.18276    | 0.18276    |   0.0 |  1.49
Other   |            | 0.03967    |            |       |  0.32

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:  441468 ave 441468 max 441468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441468
Ave neighs/atom = 110.367
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.847642605054, Press = -7.9972936276783
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   -15356.258   -15356.258   -15497.678   -15497.678    273.58486    273.58486    59393.339    59393.339   -1176.5032   -1176.5032 
   10000   -15353.055   -15353.055   -15494.103   -15494.103    272.86602    272.86602    59389.478    59389.478   -738.08258   -738.08258 
Loop time of 13.31 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.491 ns/day, 3.697 hours/ns, 75.131 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.885     | 12.885     | 12.885     |   0.0 | 96.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1009     | 0.1009     | 0.1009     |   0.0 |  0.76
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.30426    | 0.30426    | 0.30426    |   0.0 |  2.29
Other   |            | 0.01994    |            |       |  0.15

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:  439656 ave 439656 max 439656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439656
Ave neighs/atom = 109.914
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.089349545046, Press = -1.25790601775549
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   -15353.055   -15353.055   -15494.103   -15494.103    272.86602    272.86602    59389.478    59389.478   -738.08258   -738.08258 
   11000   -15355.643   -15355.643   -15494.204   -15494.204     268.0559     268.0559    59356.003    59356.003    356.97492    356.97492 
Loop time of 13.1104 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.590 ns/day, 3.642 hours/ns, 76.275 timesteps/s
63.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.668     | 12.668     | 12.668     |   0.0 | 96.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15979    | 0.15979    | 0.15979    |   0.0 |  1.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26297    | 0.26297    | 0.26297    |   0.0 |  2.01
Other   |            | 0.01976    |            |       |  0.15

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:  439894 ave 439894 max 439894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439894
Ave neighs/atom = 109.974
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.050506981264, Press = -0.822407825948081
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   -15355.643   -15355.643   -15494.204   -15494.204     268.0559     268.0559    59356.003    59356.003    356.97492    356.97492 
   12000   -15352.413   -15352.413   -15493.387   -15493.387    272.72263    272.72263    59363.816    59363.816     155.8123     155.8123 
Loop time of 15.1829 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.691 ns/day, 4.217 hours/ns, 65.864 timesteps/s
55.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.861     | 14.861     | 14.861     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059727   | 0.059727   | 0.059727   |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.2222     | 0.2222     | 0.2222     |   0.0 |  1.46
Other   |            | 0.03978    |            |       |  0.26

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:  440670 ave 440670 max 440670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440670
Ave neighs/atom = 110.168
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 = 272.992915070701, Press = -1.16344441321238
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   -15352.413   -15352.413   -15493.387   -15493.387    272.72263    272.72263    59363.816    59363.816     155.8123     155.8123 
   13000   -15355.818   -15355.818   -15497.104   -15497.104    273.32619    273.32619      59356.9      59356.9    4.7440997    4.7440997 
Loop time of 13.9946 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.174 ns/day, 3.887 hours/ns, 71.456 timesteps/s
60.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.583     | 13.583     | 13.583     |   0.0 | 97.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05958    | 0.05958    | 0.05958    |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31273    | 0.31273    | 0.31273    |   0.0 |  2.23
Other   |            | 0.03961    |            |       |  0.28

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:  440544 ave 440544 max 440544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440544
Ave neighs/atom = 110.136
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.125273851871, Press = -3.14131681651723
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   -15355.818   -15355.818   -15497.104   -15497.104    273.32619    273.32619      59356.9      59356.9    4.7440997    4.7440997 
   14000    -15353.34    -15353.34   -15492.864   -15492.864    269.91798    269.91798    59375.704    59375.704   -235.11486   -235.11486 
Loop time of 13.3763 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.459 ns/day, 3.716 hours/ns, 74.759 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.926     | 12.926     | 12.926     |   0.0 | 96.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10721    | 0.10721    | 0.10721    |   0.0 |  0.80
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30315    | 0.30315    | 0.30315    |   0.0 |  2.27
Other   |            | 0.0399     |            |       |  0.30

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:  440786 ave 440786 max 440786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440786
Ave neighs/atom = 110.197
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.196119389472, Press = -0.617396932642523
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    -15353.34    -15353.34   -15492.864   -15492.864    269.91798    269.91798    59375.704    59375.704   -235.11486   -235.11486 
   15000   -15357.928   -15357.928   -15496.148   -15496.148    267.39728    267.39728    59344.077    59344.077     483.1281     483.1281 
Loop time of 14.7717 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.849 ns/day, 4.103 hours/ns, 67.697 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.329     | 14.329     | 14.329     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059973   | 0.059973   | 0.059973   |   0.0 |  0.41
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34266    | 0.34266    | 0.34266    |   0.0 |  2.32
Other   |            | 0.04       |            |       |  0.27

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:  439904 ave 439904 max 439904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439904
Ave neighs/atom = 109.976
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.251663914746, Press = -3.05438293020207
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   -15357.928   -15357.928   -15496.148   -15496.148    267.39728    267.39728    59344.077    59344.077     483.1281     483.1281 
   16000   -15353.554   -15353.554    -15496.81    -15496.81    277.13952    277.13952    59399.622    59399.622   -1308.4943   -1308.4943 
Loop time of 13.2694 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.511 ns/day, 3.686 hours/ns, 75.361 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.855     | 12.855     | 12.855     |   0.0 | 96.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059527   | 0.059527   | 0.059527   |   0.0 |  0.45
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.3351     | 0.3351     | 0.3351     |   0.0 |  2.53
Other   |            | 0.0197     |            |       |  0.15

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:  440814 ave 440814 max 440814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440814
Ave neighs/atom = 110.204
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.088462012806, Press = -0.406573299741022
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   -15353.554   -15353.554    -15496.81    -15496.81    277.13952    277.13952    59399.622    59399.622   -1308.4943   -1308.4943 
   17000   -15354.348   -15354.348   -15495.717   -15495.717    273.48703    273.48703    59316.135    59316.135    1455.1829    1455.1829 
Loop time of 13.9136 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.210 ns/day, 3.865 hours/ns, 71.872 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.59      | 13.59      | 13.59      |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059507   | 0.059507   | 0.059507   |   0.0 |  0.43
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24419    | 0.24419    | 0.24419    |   0.0 |  1.76
Other   |            | 0.01984    |            |       |  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:  439300 ave 439300 max 439300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439300
Ave neighs/atom = 109.825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.09663199419, Press = -1.35864555553261
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   -15354.348   -15354.348   -15495.717   -15495.717    273.48703    273.48703    59316.135    59316.135    1455.1829    1455.1829 
   18000   -15358.262   -15358.262   -15498.304   -15498.304    270.92253    270.92253    59394.644    59394.644   -1313.1687   -1313.1687 
Loop time of 13.4276 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.435 ns/day, 3.730 hours/ns, 74.474 timesteps/s
62.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.106     | 13.106     | 13.106     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059098   | 0.059098   | 0.059098   |   0.0 |  0.44
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.22224    | 0.22224    | 0.22224    |   0.0 |  1.66
Other   |            | 0.03976    |            |       |  0.30

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:  441334 ave 441334 max 441334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441334
Ave neighs/atom = 110.334
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 = 273.014574895682, Press = -0.560069939297609
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   -15358.262   -15358.262   -15498.304   -15498.304    270.92253    270.92253    59394.644    59394.644   -1313.1687   -1313.1687 
   19000   -15354.254   -15354.254   -15495.502   -15495.502    273.25295    273.25295    59282.295    59282.295    2535.4343    2535.4343 
Loop time of 12.5823 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.867 ns/day, 3.495 hours/ns, 79.477 timesteps/s
66.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.319     | 12.319     | 12.319     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03958    | 0.03958    | 0.03958    |   0.0 |  0.31
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20291    | 0.20291    | 0.20291    |   0.0 |  1.61
Other   |            | 0.02029    |            |       |  0.16

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:  439300 ave 439300 max 439300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439300
Ave neighs/atom = 109.825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.949086451374, Press = -0.324186002183699
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   -15354.254   -15354.254   -15495.502   -15495.502    273.25295    273.25295    59282.295    59282.295    2535.4343    2535.4343 
   20000   -15355.843   -15355.843   -15495.358   -15495.358    269.90243    269.90243     59383.58     59383.58   -697.13338   -697.13338 
Loop time of 15.6467 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.522 ns/day, 4.346 hours/ns, 63.911 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.184     | 15.184     | 15.184     |   0.0 | 97.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099516   | 0.099516   | 0.099516   |   0.0 |  0.64
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32314    | 0.32314    | 0.32314    |   0.0 |  2.07
Other   |            | 0.03988    |            |       |  0.25

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:  442766 ave 442766 max 442766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 442766
Ave neighs/atom = 110.692
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.972235966192, Press = -2.44210008354816
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   -15355.843   -15355.843   -15495.358   -15495.358    269.90243    269.90243     59383.58     59383.58   -697.13338   -697.13338 
   21000   -15354.225   -15354.225   -15494.825   -15494.825    272.00127    272.00127    59332.276    59332.276    991.87241    991.87241 
Loop time of 12.6412 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.835 ns/day, 3.511 hours/ns, 79.107 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.256     | 12.256     | 12.256     |   0.0 | 96.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07277    | 0.07277    | 0.07277    |   0.0 |  0.58
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2723     | 0.2723     | 0.2723     |   0.0 |  2.15
Other   |            | 0.03991    |            |       |  0.32

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:  439590 ave 439590 max 439590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439590
Ave neighs/atom = 109.897
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
59361.5063798781

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0