# 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 = 0.0304911 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 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 = 7.99501
  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   -11258.806   -11258.806       -11400       -11400       273.15       273.15    68417.937    68417.937    2204.2726    2204.2726 
    1000   -11113.499   -11113.499   -11256.839   -11256.839    277.30129    277.30129    69526.131    69526.131    923.38043    923.38043 
Loop time of 28.2969 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.053 ns/day, 7.860 hours/ns, 35.340 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    | 27.637     | 27.637     | 27.637     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13886    | 0.13886    | 0.13886    |   0.0 |  0.49
Output  | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 |   0.0 |  0.00
Modify  | 0.44036    | 0.44036    | 0.44036    |   0.0 |  1.56
Other   |            | 0.08035    |            |       |  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:  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   -11113.499   -11113.499   -11256.839   -11256.839    277.30129    277.30129    69526.131    69526.131    923.38043    923.38043 
    2000   -11125.769   -11125.769   -11265.031   -11265.031    269.41137    269.41137    69533.588    69533.588   -227.23484   -227.23484 
Loop time of 30.5711 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.826 ns/day, 8.492 hours/ns, 32.711 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    | 30.015     | 30.015     | 30.015     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07884    | 0.07884    | 0.07884    |   0.0 |  0.26
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.45727    | 0.45727    | 0.45727    |   0.0 |  1.50
Other   |            | 0.02006    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 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:  535324 ave 535324 max 535324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535324
Ave neighs/atom = 133.831
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   -11125.769   -11125.769   -11265.031   -11265.031    269.41137    269.41137    69533.588    69533.588   -227.23484   -227.23484 
    3000   -11118.544   -11118.544    -11262.02    -11262.02    277.56477    277.56477    69505.195    69505.195    741.94606    741.94606 
Loop time of 31.3633 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.755 ns/day, 8.712 hours/ns, 31.884 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.797     | 30.797     | 30.797     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12897    | 0.12897    | 0.12897    |   0.0 |  0.41
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.3972     | 0.3972     | 0.3972     |   0.0 |  1.27
Other   |            | 0.04023    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 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:  535514 ave 535514 max 535514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535514
Ave neighs/atom = 133.879
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   -11118.544   -11118.544    -11262.02    -11262.02    277.56477    277.56477    69505.195    69505.195    741.94606    741.94606 
    4000   -11122.575   -11122.575   -11263.273   -11263.273    272.18891    272.18891    69517.847    69517.847    257.75883    257.75883 
Loop time of 30.6387 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.820 ns/day, 8.511 hours/ns, 32.638 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    | 30.002     | 30.002     | 30.002     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078644   | 0.078644   | 0.078644   |   0.0 |  0.26
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.4777     | 0.4777     | 0.4777     |   0.0 |  1.56
Other   |            | 0.08029    |            |       |  0.26

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:  535434 ave 535434 max 535434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535434
Ave neighs/atom = 133.858
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   -11122.575   -11122.575   -11263.273   -11263.273    272.18891    272.18891    69517.847    69517.847    257.75883    257.75883 
    5000   -11124.265   -11124.265   -11265.609   -11265.609    273.44007    273.44007    69523.307    69523.307   -40.714466   -40.714466 
Loop time of 29.4413 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.935 ns/day, 8.178 hours/ns, 33.966 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    | 28.815     | 28.815     | 28.815     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068171   | 0.068171   | 0.068171   |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.51771    | 0.51771    | 0.51771    |   0.0 |  1.76
Other   |            | 0.04009    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 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:  535508 ave 535508 max 535508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535508
Ave neighs/atom = 133.877
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 = 269.016642959976, Press = 142.17575522791
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   -11124.265   -11124.265   -11265.609   -11265.609    273.44007    273.44007    69523.307    69523.307   -40.714466   -40.714466 
    6000   -11119.855   -11119.855   -11263.338   -11263.338    277.57865    277.57865    69511.122    69511.122    424.95369    424.95369 
Loop time of 29.0864 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.970 ns/day, 8.080 hours/ns, 34.380 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    | 28.363     | 28.363     | 28.363     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16867    | 0.16867    | 0.16867    |   0.0 |  0.58
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.51397    | 0.51397    | 0.51397    |   0.0 |  1.77
Other   |            | 0.04052    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 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:  535496 ave 535496 max 535496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535496
Ave neighs/atom = 133.874
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 = 272.977928341173, Press = -0.899137202369053
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   -11119.855   -11119.855   -11263.338   -11263.338    277.57865    277.57865    69511.122    69511.122    424.95369    424.95369 
    7000   -11122.639   -11122.639   -11264.828   -11264.828    275.07409    275.07409    69395.575    69395.575    2136.4627    2136.4627 
Loop time of 29.5355 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.925 ns/day, 8.204 hours/ns, 33.858 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    | 28.917     | 28.917     | 28.917     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078823   | 0.078823   | 0.078823   |   0.0 |  0.27
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.47919    | 0.47919    | 0.47919    |   0.0 |  1.62
Other   |            | 0.06036    |            |       |  0.20

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:  535498 ave 535498 max 535498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535498
Ave neighs/atom = 133.875
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 = 272.961939021014, Press = 3.39413665095422
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   -11122.639   -11122.639   -11264.828   -11264.828    275.07409    275.07409    69395.575    69395.575    2136.4627    2136.4627 
    8000   -11122.039   -11122.039   -11262.359   -11262.359    271.45733    271.45733      69550.7      69550.7   -53.583302   -53.583302 
Loop time of 30.4647 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.836 ns/day, 8.462 hours/ns, 32.825 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    | 29.932     | 29.932     | 29.932     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12688    | 0.12688    | 0.12688    |   0.0 |  0.42
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.33499    | 0.33499    | 0.33499    |   0.0 |  1.10
Other   |            | 0.07057    |            |       |  0.23

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:  535852 ave 535852 max 535852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535852
Ave neighs/atom = 133.963
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 = 273.019260585852, Press = -0.293087618671244
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   -11122.039   -11122.039   -11262.359   -11262.359    271.45733    271.45733      69550.7      69550.7   -53.583302   -53.583302 
    9000   -11119.211   -11119.211   -11261.528   -11261.528    275.32268    275.32268    69526.684    69526.684    412.10309    412.10309 
Loop time of 29.8619 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.893 ns/day, 8.295 hours/ns, 33.487 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.286     | 29.286     | 29.286     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11328    | 0.11328    | 0.11328    |   0.0 |  0.38
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.40225    | 0.40225    | 0.40225    |   0.0 |  1.35
Other   |            | 0.06088    |            |       |  0.20

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:  535436 ave 535436 max 535436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535436
Ave neighs/atom = 133.859
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 = 273.037857850713, Press = 2.89742165144923
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   -11119.211   -11119.211   -11261.528   -11261.528    275.32268    275.32268    69526.684    69526.684    412.10309    412.10309 
   10000    -11126.07    -11126.07   -11264.654   -11264.654    268.09989    268.09989    69573.761    69573.761   -749.12877   -749.12877 
Loop time of 28.0867 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.076 ns/day, 7.802 hours/ns, 35.604 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.685     | 27.685     | 27.685     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078536   | 0.078536   | 0.078536   |   0.0 |  0.28
Output  | 7.987e-05  | 7.987e-05  | 7.987e-05  |   0.0 |  0.00
Modify  | 0.30306    | 0.30306    | 0.30306    |   0.0 |  1.08
Other   |            | 0.0201     |            |       |  0.07

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:  535492 ave 535492 max 535492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535492
Ave neighs/atom = 133.873
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 = 272.848259519238, Press = 1.81655192845257
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    -11126.07    -11126.07   -11264.654   -11264.654    268.09989    268.09989    69573.761    69573.761   -749.12877   -749.12877 
   11000   -11125.688   -11125.688   -11262.965   -11262.965    265.57237    265.57237    69526.991    69526.991    119.06347    119.06347 
Loop time of 31.0282 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.785 ns/day, 8.619 hours/ns, 32.229 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.486     | 30.486     | 30.486     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098526   | 0.098526   | 0.098526   |   0.0 |  0.32
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38281    | 0.38281    | 0.38281    |   0.0 |  1.23
Other   |            | 0.0604     |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 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:  535484 ave 535484 max 535484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535484
Ave neighs/atom = 133.871
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 = 272.786896755914, Press = -2.10444491528818
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   -11125.688   -11125.688   -11262.965   -11262.965    265.57237    265.57237    69526.991    69526.991    119.06347    119.06347 
   12000   -11121.345   -11121.345   -11263.432   -11263.432    274.87791    274.87791    69471.384    69471.384     1032.971     1032.971 
Loop time of 28.2698 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.056 ns/day, 7.853 hours/ns, 35.373 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.756     | 27.756     | 27.756     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078707   | 0.078707   | 0.078707   |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39527    | 0.39527    | 0.39527    |   0.0 |  1.40
Other   |            | 0.04013    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 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:  535368 ave 535368 max 535368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535368
Ave neighs/atom = 133.842
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 = 272.745383808078, Press = -3.84124316213764
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   -11121.345   -11121.345   -11263.432   -11263.432    274.87791    274.87791    69471.384    69471.384     1032.971     1032.971 
   13000   -11121.512   -11121.512   -11263.024   -11263.024    273.76483    273.76483    69490.134    69490.134    801.22999    801.22999 
Loop time of 29.8462 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.895 ns/day, 8.291 hours/ns, 33.505 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.251     | 29.251     | 29.251     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11878    | 0.11878    | 0.11878    |   0.0 |  0.40
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.45606    | 0.45606    | 0.45606    |   0.0 |  1.53
Other   |            | 0.02048    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 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:  535572 ave 535572 max 535572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535572
Ave neighs/atom = 133.893
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 = 272.80662190257, Press = 1.05049655553376
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   -11121.512   -11121.512   -11263.024   -11263.024    273.76483    273.76483    69490.134    69490.134    801.22999    801.22999 
   14000   -11120.703   -11120.703   -11264.486   -11264.486    278.15792    278.15792    69533.258    69533.258   -44.851533   -44.851533 
Loop time of 29.6734 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.912 ns/day, 8.243 hours/ns, 33.700 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    | 29.009     | 29.009     | 29.009     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11915    | 0.11915    | 0.11915    |   0.0 |  0.40
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.50443    | 0.50443    | 0.50443    |   0.0 |  1.70
Other   |            | 0.04035    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5843 ave 5843 max 5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535528 ave 535528 max 535528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535528
Ave neighs/atom = 133.882
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 = 272.775088549094, Press = 1.58759234725609
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   -11120.703   -11120.703   -11264.486   -11264.486    278.15792    278.15792    69533.258    69533.258   -44.851533   -44.851533 
   15000    -11122.73    -11122.73   -11263.841   -11263.841    272.98961    272.98961    69569.542    69569.542     -538.675     -538.675 
Loop time of 29.3042 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.948 ns/day, 8.140 hours/ns, 34.125 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.699     | 28.699     | 28.699     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13118    | 0.13118    | 0.13118    |   0.0 |  0.45
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.45339    | 0.45339    | 0.45339    |   0.0 |  1.55
Other   |            | 0.02021    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5844 ave 5844 max 5844 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535468 ave 535468 max 535468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535468
Ave neighs/atom = 133.867
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 = 272.671555316325, Press = 1.21920576069376
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    -11122.73    -11122.73   -11263.841   -11263.841    272.98961    272.98961    69569.542    69569.542     -538.675     -538.675 
   16000   -11121.723   -11121.723   -11261.355   -11261.355    270.12933    270.12933    69589.323    69589.323   -611.07581   -611.07581 
Loop time of 28.7606 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.004 ns/day, 7.989 hours/ns, 34.770 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.171     | 28.171     | 28.171     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10016    | 0.10016    | 0.10016    |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39914    | 0.39914    | 0.39914    |   0.0 |  1.39
Other   |            | 0.09044    |            |       |  0.31

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:  535590 ave 535590 max 535590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535590
Ave neighs/atom = 133.898
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 = 272.647246431574, Press = -0.920204720021084
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   -11121.723   -11121.723   -11261.355   -11261.355    270.12933    270.12933    69589.323    69589.323   -611.07581   -611.07581 
   17000   -11121.372   -11121.372   -11261.475   -11261.475    271.04009    271.04009    69538.932    69538.932    188.55183    188.55183 
Loop time of 28.3731 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.045 ns/day, 7.881 hours/ns, 35.245 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    | 27.731     | 27.731     | 27.731     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099024   | 0.099024   | 0.099024   |   0.0 |  0.35
Output  | 0.020063   | 0.020063   | 0.020063   |   0.0 |  0.07
Modify  | 0.42281    | 0.42281    | 0.42281    |   0.0 |  1.49
Other   |            | 0.1007     |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5864 ave 5864 max 5864 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:  535340 ave 535340 max 535340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535340
Ave neighs/atom = 133.835
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 = 272.622399454172, Press = 1.32307661064781
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   -11121.372   -11121.372   -11261.475   -11261.475    271.04009    271.04009    69538.932    69538.932    188.55183    188.55183 
   18000   -11120.189   -11120.189   -11262.735   -11262.735    275.76408    275.76408    69532.358    69532.358    117.89165    117.89165 
Loop time of 29.5133 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.927 ns/day, 8.198 hours/ns, 33.883 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.768     | 28.768     | 28.768     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098753   | 0.098753   | 0.098753   |   0.0 |  0.33
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.58595    | 0.58595    | 0.58595    |   0.0 |  1.99
Other   |            | 0.06066    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5861 ave 5861 max 5861 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:  535544 ave 535544 max 535544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535544
Ave neighs/atom = 133.886
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 = 272.717626951091, Press = 1.3658915370403
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   -11120.189   -11120.189   -11262.735   -11262.735    275.76408    275.76408    69532.358    69532.358    117.89165    117.89165 
   19000   -11118.812   -11118.812   -11260.664   -11260.664    274.42318    274.42318    69545.714    69545.714    162.58243    162.58243 
Loop time of 28.9626 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.983 ns/day, 8.045 hours/ns, 34.527 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.331     | 28.331     | 28.331     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038617   | 0.038617   | 0.038617   |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.53296    | 0.53296    | 0.53296    |   0.0 |  1.84
Other   |            | 0.06046    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5868 ave 5868 max 5868 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:  535470 ave 535470 max 535470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535470
Ave neighs/atom = 133.868
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 = 272.79625098547, Press = 0.0574085213080161
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   -11118.812   -11118.812   -11260.664   -11260.664    274.42318    274.42318    69545.714    69545.714    162.58243    162.58243 
   20000   -11124.008   -11124.008   -11263.044   -11263.044     268.9747     268.9747    69552.405    69552.405   -256.98798   -256.98798 
Loop time of 28.6328 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.018 ns/day, 7.954 hours/ns, 34.925 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.033     | 28.033     | 28.033     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098348   | 0.098348   | 0.098348   |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.48205    | 0.48205    | 0.48205    |   0.0 |  1.68
Other   |            | 0.01991    |            |       |  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:  535304 ave 535304 max 535304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535304
Ave neighs/atom = 133.826
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 = 272.867076607817, Press = 2.39223904474766
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   -11124.008   -11124.008   -11263.044   -11263.044     268.9747     268.9747    69552.405    69552.405   -256.98798   -256.98798 
   21000   -11120.001   -11120.001   -11262.696   -11262.696    276.05308    276.05308    69572.953    69572.953   -492.21421   -492.21421 
Loop time of 27.9094 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.096 ns/day, 7.753 hours/ns, 35.830 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.44      | 27.44      | 27.44      |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058004   | 0.058004   | 0.058004   |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.37135    | 0.37135    | 0.37135    |   0.0 |  1.33
Other   |            | 0.0398     |            |       |  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:  535470 ave 535470 max 535470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535470
Ave neighs/atom = 133.868
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 = 272.925891347842, Press = 1.21980820754967
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   -11120.001   -11120.001   -11262.696   -11262.696    276.05308    276.05308    69572.953    69572.953   -492.21421   -492.21421 
   22000   -11126.433   -11126.433   -11268.262   -11268.262    274.37831    274.37831    69523.915    69523.915   -424.81353   -424.81353 
Loop time of 28.9918 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.980 ns/day, 8.053 hours/ns, 34.492 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    | 28.42      | 28.42      | 28.42      |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038154   | 0.038154   | 0.038154   |   0.0 |  0.13
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44294    | 0.44294    | 0.44294    |   0.0 |  1.53
Other   |            | 0.09036    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5842 ave 5842 max 5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  535374 ave 535374 max 535374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535374
Ave neighs/atom = 133.844
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 = 272.928278078297, Press = 1.63574569967794
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   -11126.433   -11126.433   -11268.262   -11268.262    274.37831    274.37831    69523.915    69523.915   -424.81353   -424.81353 
   23000   -11126.284   -11126.284    -11264.46    -11264.46    267.31084    267.31084    69541.471    69541.471   -320.15483   -320.15483 
Loop time of 29.6929 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.910 ns/day, 8.248 hours/ns, 33.678 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.024     | 29.024     | 29.024     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13865    | 0.13865    | 0.13865    |   0.0 |  0.47
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43001    | 0.43001    | 0.43001    |   0.0 |  1.45
Other   |            | 0.1003     |            |       |  0.34

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:  535626 ave 535626 max 535626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535626
Ave neighs/atom = 133.906
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 = 272.896661748713, Press = 0.067509597323678
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   -11126.284   -11126.284    -11264.46    -11264.46    267.31084    267.31084    69541.471    69541.471   -320.15483   -320.15483 
   24000   -11121.426   -11121.426    -11260.74    -11260.74     269.5122     269.5122    69497.108    69497.108    923.38065    923.38065 
Loop time of 27.4591 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.147 ns/day, 7.628 hours/ns, 36.418 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.852     | 26.852     | 26.852     |   0.0 | 97.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11541    | 0.11541    | 0.11541    |   0.0 |  0.42
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.47116    | 0.47116    | 0.47116    |   0.0 |  1.72
Other   |            | 0.02042    |            |       |  0.07

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:  535560 ave 535560 max 535560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535560
Ave neighs/atom = 133.89
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 = 272.870236526988, Press = -0.101337410544291
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   -11121.426   -11121.426    -11260.74    -11260.74     269.5122     269.5122    69497.108    69497.108    923.38065    923.38065 
   25000   -11120.702   -11120.702   -11265.051   -11265.051      279.253      279.253    69539.262    69539.262   -166.92825   -166.92825 
Loop time of 27.8564 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.102 ns/day, 7.738 hours/ns, 35.898 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.344     | 27.344     | 27.344     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058282   | 0.058282   | 0.058282   |   0.0 |  0.21
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38352    | 0.38352    | 0.38352    |   0.0 |  1.38
Other   |            | 0.07034    |            |       |  0.25

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:  535460 ave 535460 max 535460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535460
Ave neighs/atom = 133.865
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 = 272.903952877714, Press = 0.0486451117924055
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   -11120.702   -11120.702   -11265.051   -11265.051      279.253      279.253    69539.262    69539.262   -166.92825   -166.92825 
   26000   -11118.903   -11118.903   -11263.077   -11263.077    278.91355    278.91355    69496.251    69496.251    677.56249    677.56249 
Loop time of 27.1173 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.186 ns/day, 7.533 hours/ns, 36.877 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.557     | 26.557     | 26.557     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15833    | 0.15833    | 0.15833    |   0.0 |  0.58
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.36167    | 0.36167    | 0.36167    |   0.0 |  1.33
Other   |            | 0.03999    |            |       |  0.15

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:  535658 ave 535658 max 535658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 535658
Ave neighs/atom = 133.915
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
69539.4717520626

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0