# 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 4.090000152587891*${_u_distance}
variable latticeconst_converted equal 4.090000152587891*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.09000015258789
Lattice spacing in x,y,z = 4.09 4.09 4.09
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.9 40.9 40.9)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0104001 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_005
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68417.9366575167    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.9366575167/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.9366575167/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68417.9366575167/(1*1*${_u_distance})
variable      V0_metal equal 68417.9366575167/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68417.9366575167*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68417.9366575167 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.99501
  ghost atom cutoff = 7.99501
  binsize = 3.99751, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.99501
      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   -11269.144   -11269.144       -11400       -11400       253.15       253.15    68417.937    68417.937    2042.8757    2042.8757 
    1000    -11134.73    -11134.73   -11267.739   -11267.739    257.31498    257.31498     69436.45     69436.45     846.8208     846.8208 
Loop time of 27.4513 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.147 ns/day, 7.625 hours/ns, 36.428 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.864     | 26.864     | 26.864     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059077   | 0.059077   | 0.059077   |   0.0 |  0.22
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.46819    | 0.46819    | 0.46819    |   0.0 |  1.71
Other   |            | 0.06041    |            |       |  0.22

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    -11134.73    -11134.73   -11267.739   -11267.739    257.31498    257.31498     69436.45     69436.45     846.8208     846.8208 
    2000   -11145.826   -11145.826   -11274.548   -11274.548    249.02095    249.02095    69483.519    69483.519   -768.42842   -768.42842 
Loop time of 29.2042 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.958 ns/day, 8.112 hours/ns, 34.242 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.524     | 28.524     | 28.524     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11935    | 0.11935    | 0.11935    |   0.0 |  0.41
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.50135    | 0.50135    | 0.50135    |   0.0 |  1.72
Other   |            | 0.05934    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  535726 ave 535726 max 535726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535726
Ave neighs/atom = 133.931
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   -11145.826   -11145.826   -11274.548   -11274.548    249.02095    249.02095    69483.519    69483.519   -768.42842   -768.42842 
    3000   -11139.491   -11139.491   -11272.127   -11272.127      256.593      256.593    69406.165    69406.165    889.46155    889.46155 
Loop time of 30.0925 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.871 ns/day, 8.359 hours/ns, 33.231 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.636     | 29.636     | 29.636     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13903    | 0.13903    | 0.13903    |   0.0 |  0.46
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.29751    | 0.29751    | 0.29751    |   0.0 |  0.99
Other   |            | 0.02016    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 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:  535772 ave 535772 max 535772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535772
Ave neighs/atom = 133.943
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   -11139.491   -11139.491   -11272.127   -11272.127      256.593      256.593    69406.165    69406.165    889.46155    889.46155 
    4000   -11142.613   -11142.613   -11273.301   -11273.301    252.82561    252.82561    69455.436    69455.436   -153.10326   -153.10326 
Loop time of 28.0562 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.080 ns/day, 7.793 hours/ns, 35.643 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.436     | 27.436     | 27.436     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078771   | 0.078771   | 0.078771   |   0.0 |  0.28
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.5009     | 0.5009     | 0.5009     |   0.0 |  1.79
Other   |            | 0.03999    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535814 ave 535814 max 535814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535814
Ave neighs/atom = 133.953
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   -11142.613   -11142.613   -11273.301   -11273.301    252.82561    252.82561    69455.436    69455.436   -153.10326   -153.10326 
    5000   -11144.769   -11144.769    -11274.93    -11274.93    251.80519    251.80519    69472.978    69472.978   -552.63106   -552.63106 
Loop time of 28.9129 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.988 ns/day, 8.031 hours/ns, 34.587 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    | 28.435     | 28.435     | 28.435     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099279   | 0.099279   | 0.099279   |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35828    | 0.35828    | 0.35828    |   0.0 |  1.24
Other   |            | 0.02021    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535800 ave 535800 max 535800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535800
Ave neighs/atom = 133.95
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 = 249.143063377751, Press = 81.7427962732866
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   -11144.769   -11144.769    -11274.93    -11274.93    251.80519    251.80519    69472.978    69472.978   -552.63106   -552.63106 
    6000   -11141.081   -11141.081   -11272.119   -11272.119    253.50291    253.50291     69407.58     69407.58     836.6042     836.6042 
Loop time of 30.19 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.862 ns/day, 8.386 hours/ns, 33.124 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.605     | 29.605     | 29.605     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059418   | 0.059418   | 0.059418   |   0.0 |  0.20
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.48505    | 0.48505    | 0.48505    |   0.0 |  1.61
Other   |            | 0.04035    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  535814 ave 535814 max 535814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535814
Ave neighs/atom = 133.953
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.04429547954, Press = -1.57144428551218
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   -11141.081   -11141.081   -11272.119   -11272.119    253.50291    253.50291     69407.58     69407.58     836.6042     836.6042 
    7000   -11142.424   -11142.424   -11274.922   -11274.922    256.32692    256.32692    69374.378    69374.378    1011.9649    1011.9649 
Loop time of 29.8049 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.899 ns/day, 8.279 hours/ns, 33.552 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.268     | 29.268     | 29.268     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10511    | 0.10511    | 0.10511    |   0.0 |  0.35
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39216    | 0.39216    | 0.39216    |   0.0 |  1.32
Other   |            | 0.03993    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  535894 ave 535894 max 535894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535894
Ave neighs/atom = 133.974
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 = 252.977155479209, Press = 13.7190658340061
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   -11142.424   -11142.424   -11274.922   -11274.922    256.32692    256.32692    69374.378    69374.378    1011.9649    1011.9649 
    8000   -11141.013   -11141.013   -11271.189   -11271.189    251.83411    251.83411    69521.762    69521.762   -907.04386   -907.04386 
Loop time of 31.2734 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.763 ns/day, 8.687 hours/ns, 31.976 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.567     | 30.567     | 30.567     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11586    | 0.11586    | 0.11586    |   0.0 |  0.37
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.57069    | 0.57069    | 0.57069    |   0.0 |  1.82
Other   |            | 0.02003    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 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:  535904 ave 535904 max 535904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535904
Ave neighs/atom = 133.976
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 = 253.202658080464, Press = 1.83608275649082
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   -11141.013   -11141.013   -11271.189   -11271.189    251.83411    251.83411    69521.762    69521.762   -907.04386   -907.04386 
    9000    -11141.44    -11141.44   -11272.402   -11272.402    253.35516    253.35516    69394.781    69394.781    957.81961    957.81961 
Loop time of 28.3792 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.044 ns/day, 7.883 hours/ns, 35.237 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.829     | 27.829     | 27.829     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089031   | 0.089031   | 0.089031   |   0.0 |  0.31
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.40089    | 0.40089    | 0.40089    |   0.0 |  1.41
Other   |            | 0.05984    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  535636 ave 535636 max 535636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535636
Ave neighs/atom = 133.909
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.21293295117, Press = 1.50585906296979
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    -11141.44    -11141.44   -11272.402   -11272.402    253.35516    253.35516    69394.781    69394.781    957.81961    957.81961 
   10000   -11142.168   -11142.168   -11272.917   -11272.917    252.94325    252.94325    69459.162    69459.162   -117.32552   -117.32552 
Loop time of 29.0241 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.977 ns/day, 8.062 hours/ns, 34.454 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.322     | 28.322     | 28.322     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17938    | 0.17938    | 0.17938    |   0.0 |  0.62
Output  | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 |   0.0 |  0.00
Modify  | 0.4625     | 0.4625     | 0.4625     |   0.0 |  1.59
Other   |            | 0.05991    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 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:  535876 ave 535876 max 535876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535876
Ave neighs/atom = 133.969
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.045489731744, Press = 3.800355195134
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   -11142.168   -11142.168   -11272.917   -11272.917    252.94325    252.94325    69459.162    69459.162   -117.32552   -117.32552 
   11000    -11139.18    -11139.18   -11270.157   -11270.157    253.38325    253.38325    69512.629    69512.629   -609.36328   -609.36328 
Loop time of 29.0503 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.974 ns/day, 8.070 hours/ns, 34.423 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.407     | 28.407     | 28.407     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089285   | 0.089285   | 0.089285   |   0.0 |  0.31
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41355    | 0.41355    | 0.41355    |   0.0 |  1.42
Other   |            | 0.1403     |            |       |  0.48

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5846 ave 5846 max 5846 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:  535802 ave 535802 max 535802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535802
Ave neighs/atom = 133.951
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.074303530297, Press = -0.372787007368923
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    -11139.18    -11139.18   -11270.157   -11270.157    253.38325    253.38325    69512.629    69512.629   -609.36328   -609.36328 
   12000     -11144.8     -11144.8   -11273.699   -11273.699    249.36379    249.36379    69415.803    69415.803    439.74894    439.74894 
Loop time of 29.4475 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.934 ns/day, 8.180 hours/ns, 33.959 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.827     | 28.827     | 28.827     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18104    | 0.18104    | 0.18104    |   0.0 |  0.61
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39917    | 0.39917    | 0.39917    |   0.0 |  1.36
Other   |            | 0.04027    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 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:  535668 ave 535668 max 535668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535668
Ave neighs/atom = 133.917
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.056738530925, Press = -3.44360197824171
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     -11144.8     -11144.8   -11273.699   -11273.699    249.36379    249.36379    69415.803    69415.803    439.74894    439.74894 
   13000   -11141.196   -11141.196   -11272.301   -11272.301    253.63117    253.63117     69369.71     69369.71    1450.0599    1450.0599 
Loop time of 29.5799 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.921 ns/day, 8.217 hours/ns, 33.807 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.048     | 29.048     | 29.048     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058945   | 0.058945   | 0.058945   |   0.0 |  0.20
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40297    | 0.40297    | 0.40297    |   0.0 |  1.36
Other   |            | 0.06997    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5852 ave 5852 max 5852 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:  535778 ave 535778 max 535778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535778
Ave neighs/atom = 133.945
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.980523181566, Press = 2.80685903711748
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   -11141.196   -11141.196   -11272.301   -11272.301    253.63117    253.63117     69369.71     69369.71    1450.0599    1450.0599 
   14000    -11145.49    -11145.49   -11274.713   -11274.713    249.98957    249.98957    69504.864    69504.864   -1054.0687   -1054.0687 
Loop time of 28.5752 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.024 ns/day, 7.938 hours/ns, 34.995 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.111     | 28.111     | 28.111     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078725   | 0.078725   | 0.078725   |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36568    | 0.36568    | 0.36568    |   0.0 |  1.28
Other   |            | 0.02       |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5855 ave 5855 max 5855 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:  535810 ave 535810 max 535810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535810
Ave neighs/atom = 133.952
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.960648419885, Press = 3.00559783361614
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    -11145.49    -11145.49   -11274.713   -11274.713    249.98957    249.98957    69504.864    69504.864   -1054.0687   -1054.0687 
   15000   -11141.366   -11141.366   -11273.722   -11273.722    256.05308    256.05308    69423.055    69423.055    395.14191    395.14191 
Loop time of 30.4747 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.835 ns/day, 8.465 hours/ns, 32.814 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.024     | 30.024     | 30.024     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098867   | 0.098867   | 0.098867   |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33222    | 0.33222    | 0.33222    |   0.0 |  1.09
Other   |            | 0.01991    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5847 ave 5847 max 5847 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:  535796 ave 535796 max 535796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535796
Ave neighs/atom = 133.949
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.812061393969, Press = -1.03345472368122
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   -11141.366   -11141.366   -11273.722   -11273.722    256.05308    256.05308    69423.055    69423.055    395.14191    395.14191 
   16000   -11145.524   -11145.524   -11273.496   -11273.496    247.57231    247.57231    69432.334    69432.334    169.71112    169.71112 
Loop time of 31.0924 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.779 ns/day, 8.637 hours/ns, 32.162 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.419     | 30.419     | 30.419     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079796   | 0.079796   | 0.079796   |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.5334     | 0.5334     | 0.5334     |   0.0 |  1.72
Other   |            | 0.06034    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  535762 ave 535762 max 535762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535762
Ave neighs/atom = 133.94
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.785545087685, Press = 2.04080633057153
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   -11145.524   -11145.524   -11273.496   -11273.496    247.57231    247.57231    69432.334    69432.334    169.71112    169.71112 
   17000   -11139.766   -11139.766   -11272.632   -11272.632    257.03955    257.03955    69497.688    69497.688    -719.4235    -719.4235 
Loop time of 29.4844 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.930 ns/day, 8.190 hours/ns, 33.916 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.984     | 28.984     | 28.984     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098774   | 0.098774   | 0.098774   |   0.0 |  0.34
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28181    | 0.28181    | 0.28181    |   0.0 |  0.96
Other   |            | 0.1199     |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5854 ave 5854 max 5854 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:  535742 ave 535742 max 535742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535742
Ave neighs/atom = 133.935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.792011570824, Press = 1.26320029614722
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   -11139.766   -11139.766   -11272.632   -11272.632    257.03955    257.03955    69497.688    69497.688    -719.4235    -719.4235 
   18000    -11145.24    -11145.24   -11273.374   -11273.374    247.88486    247.88486    69465.166    69465.166   -299.23631   -299.23631 
Loop time of 27 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.200 ns/day, 7.500 hours/ns, 37.037 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    | 26.417     | 26.417     | 26.417     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13919    | 0.13919    | 0.13919    |   0.0 |  0.52
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40373    | 0.40373    | 0.40373    |   0.0 |  1.50
Other   |            | 0.04017    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  535666 ave 535666 max 535666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535666
Ave neighs/atom = 133.917
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.768832001795, Press = -0.148324339932911
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    -11145.24    -11145.24   -11273.374   -11273.374    247.88486    247.88486    69465.166    69465.166   -299.23631   -299.23631 
   19000   -11141.158   -11141.158   -11271.632   -11271.632    252.41121    252.41121    69419.975    69419.975    692.28945    692.28945 
Loop time of 29.0595 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.973 ns/day, 8.072 hours/ns, 34.412 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.387     | 28.387     | 28.387     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099203   | 0.099203   | 0.099203   |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51338    | 0.51338    | 0.51338    |   0.0 |  1.77
Other   |            | 0.0601     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5845 ave 5845 max 5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535792 ave 535792 max 535792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535792
Ave neighs/atom = 133.948
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.775492974229, Press = 2.05757909346334
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   -11141.158   -11141.158   -11271.632   -11271.632    252.41121    252.41121    69419.975    69419.975    692.28945    692.28945 
   20000   -11143.561   -11143.561   -11274.635   -11274.635    253.57195    253.57195    69450.221    69450.221   -169.56834   -169.56834 
Loop time of 28.7013 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.010 ns/day, 7.973 hours/ns, 34.842 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.175     | 28.175     | 28.175     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10383    | 0.10383    | 0.10383    |   0.0 |  0.36
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.36226    | 0.36226    | 0.36226    |   0.0 |  1.26
Other   |            | 0.05983    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5851 ave 5851 max 5851 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:  536014 ave 536014 max 536014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536014
Ave neighs/atom = 134.004
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.732917287437, Press = -0.748369851875537
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   -11143.561   -11143.561   -11274.635   -11274.635    253.57195    253.57195    69450.221    69450.221   -169.56834   -169.56834 
   21000   -11139.187   -11139.187   -11272.151   -11272.151    257.22842    257.22842    69407.886    69407.886    860.66517    860.66517 
Loop time of 29.2828 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.951 ns/day, 8.134 hours/ns, 34.150 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.711     | 28.711     | 28.711     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098825   | 0.098825   | 0.098825   |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.45265    | 0.45265    | 0.45265    |   0.0 |  1.55
Other   |            | 0.02006    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  535866 ave 535866 max 535866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535866
Ave neighs/atom = 133.966
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.696038195834, Press = -0.117273240846513
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -11139.187   -11139.187   -11272.151   -11272.151    257.22842    257.22842    69407.886    69407.886    860.66517    860.66517 
   22000   -11143.231   -11143.231   -11272.599   -11272.599    250.27194    250.27194    69442.778    69442.778    140.78503    140.78503 
Loop time of 29.3712 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.942 ns/day, 8.159 hours/ns, 34.047 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.552     | 28.552     | 28.552     |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13769    | 0.13769    | 0.13769    |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.5995     | 0.5995     | 0.5995     |   0.0 |  2.04
Other   |            | 0.08209    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  535796 ave 535796 max 535796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535796
Ave neighs/atom = 133.949
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.774053913605, Press = 1.90898743652266
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -11143.231   -11143.231   -11272.599   -11272.599    250.27194    250.27194    69442.778    69442.778    140.78503    140.78503 
   23000   -11141.369   -11141.369   -11272.539   -11272.539    253.75823    253.75823    69457.066    69457.066   -13.923022   -13.923022 
Loop time of 29.5227 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.927 ns/day, 8.201 hours/ns, 33.872 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.958     | 28.958     | 28.958     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14976    | 0.14976    | 0.14976    |   0.0 |  0.51
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37409    | 0.37409    | 0.37409    |   0.0 |  1.27
Other   |            | 0.04047    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  535806 ave 535806 max 535806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535806
Ave neighs/atom = 133.952
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.880851826139, Press = 0.329767953831421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -11141.369   -11141.369   -11272.539   -11272.539    253.75823    253.75823    69457.066    69457.066   -13.923022   -13.923022 
   24000   -11144.396   -11144.396   -11275.639   -11275.639     253.8975     253.8975    69421.542    69421.542    148.05554    148.05554 
Loop time of 27.8462 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.103 ns/day, 7.735 hours/ns, 35.912 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.242     | 27.242     | 27.242     |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098906   | 0.098906   | 0.098906   |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.46506    | 0.46506    | 0.46506    |   0.0 |  1.67
Other   |            | 0.04064    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535744 ave 535744 max 535744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535744
Ave neighs/atom = 133.936
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.888992449673, Press = 0.493825845871968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -11144.396   -11144.396   -11275.639   -11275.639     253.8975     253.8975    69421.542    69421.542    148.05554    148.05554 
   25000   -11140.963   -11140.963   -11274.104   -11274.104    257.57199    257.57199     69495.11     69495.11   -817.35813   -817.35813 
Loop time of 27.542 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.137 ns/day, 7.651 hours/ns, 36.308 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.079     | 27.079     | 27.079     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09932    | 0.09932    | 0.09932    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32354    | 0.32354    | 0.32354    |   0.0 |  1.17
Other   |            | 0.04006    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5849 ave 5849 max 5849 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:  535898 ave 535898 max 535898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535898
Ave neighs/atom = 133.975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.96110442866, Press = 0.899842062925625
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 
   25000   -11140.963   -11140.963   -11274.104   -11274.104    257.57199    257.57199     69495.11     69495.11   -817.35813   -817.35813 
   26000    -11138.78    -11138.78   -11273.796   -11273.796    261.19802    261.19802    69508.631    69508.631   -960.13319   -960.13319 
Loop time of 27.8737 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.100 ns/day, 7.743 hours/ns, 35.876 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.475     | 27.475     | 27.475     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074965   | 0.074965   | 0.074965   |   0.0 |  0.27
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.28336    | 0.28336    | 0.28336    |   0.0 |  1.02
Other   |            | 0.04013    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5850 ave 5850 max 5850 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:  535702 ave 535702 max 535702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535702
Ave neighs/atom = 133.925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
69450.8469483963

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0