# 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 5.559938663989308*${_u_distance}
variable latticeconst_converted equal 5.559938663989308*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.55993866398931
Lattice spacing in x,y,z = 5.55994 5.55994 5.55994
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.5994 55.5994 55.5994)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0305271 secs

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ca__MO_159753408472_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979)
pair_coeff    * * Ca
mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 171873.927712051    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 171873.927712051/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 171873.927712051/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 171873.927712051/(1*1*${_u_distance})
variable      V0_metal equal 171873.927712051/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 171873.927712051*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 171873.927712051 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 18.8661
  ghost atom cutoff = 18.8661
  binsize = 9.43305, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 18.8661
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7252.8315   -7252.8315   -7425.0405   -7425.0405       333.15       333.15    171873.93    171873.93    1070.1998    1070.1998 
    1000   -7062.8207   -7062.8207   -7237.3909   -7237.3909    337.71776    337.71776    176370.36    176370.36   -324.22668   -324.22668 
Loop time of 120.947 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.714 ns/day, 33.596 hours/ns, 8.268 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.77     | 118.77     | 118.77     |   0.0 | 98.20
Neigh   | 1.5013     | 1.5013     | 1.5013     |   0.0 |  1.24
Comm    | 0.18969    | 0.18969    | 0.18969    |   0.0 |  0.16
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.4428     | 0.4428     | 0.4428     |   0.0 |  0.37
Other   |            | 0.04346    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54184e+06 ave 2.54184e+06 max 2.54184e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2541844
Ave neighs/atom = 635.461
Neighbor list builds = 9
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7062.8207   -7062.8207   -7237.3909   -7237.3909    337.71776    337.71776    176370.36    176370.36   -324.22668   -324.22668 
    2000   -7085.0837   -7085.0837   -7250.9835   -7250.9835     320.9444     320.9444    175610.34    175610.34    88.417477    88.417477 
Loop time of 123.854 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.698 ns/day, 34.404 hours/ns, 8.074 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.03     | 122.03     | 122.03     |   0.0 | 98.52
Neigh   | 1.3829     | 1.3829     | 1.3829     |   0.0 |  1.12
Comm    | 0.18611    | 0.18611    | 0.18611    |   0.0 |  0.15
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.19524    | 0.19524    | 0.19524    |   0.0 |  0.16
Other   |            | 0.06292    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54911e+06 ave 2.54911e+06 max 2.54911e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549108
Ave neighs/atom = 637.277
Neighbor list builds = 9
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7085.0837   -7085.0837   -7250.9835   -7250.9835     320.9444     320.9444    175610.34    175610.34    88.417477    88.417477 
    3000   -7065.6712   -7065.6712   -7241.8729   -7241.8729    340.87424    340.87424     175934.1     175934.1    8.3077715    8.3077715 
Loop time of 144.88 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.596 ns/day, 40.244 hours/ns, 6.902 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.78     | 142.78     | 142.78     |   0.0 | 98.55
Neigh   | 1.4742     | 1.4742     | 1.4742     |   0.0 |  1.02
Comm    | 0.19032    | 0.19032    | 0.19032    |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40692    | 0.40692    | 0.40692    |   0.0 |  0.28
Other   |            | 0.02341    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54563e+06 ave 2.54563e+06 max 2.54563e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2545626
Ave neighs/atom = 636.407
Neighbor list builds = 9
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7065.6712   -7065.6712   -7241.8729   -7241.8729    340.87424    340.87424     175934.1     175934.1    8.3077715    8.3077715 
    4000   -7078.9716   -7078.9716   -7250.3951   -7250.3951    331.63039    331.63039    175815.58    175815.58   -54.346512   -54.346512 
Loop time of 137.596 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.628 ns/day, 38.221 hours/ns, 7.268 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.53     | 135.53     | 135.53     |   0.0 | 98.50
Neigh   | 1.4088     | 1.4088     | 1.4088     |   0.0 |  1.02
Comm    | 0.22334    | 0.22334    | 0.22334    |   0.0 |  0.16
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.3745     | 0.3745     | 0.3745     |   0.0 |  0.27
Other   |            | 0.06334    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54641e+06 ave 2.54641e+06 max 2.54641e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2546414
Ave neighs/atom = 636.604
Neighbor list builds = 8
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7078.9716   -7078.9716   -7250.3951   -7250.3951    331.63039    331.63039    175815.58    175815.58   -54.346512   -54.346512 
    5000   -7074.6425   -7074.6425   -7242.5137   -7242.5137    324.75811    324.75811    175678.31    175678.31    170.37563    170.37563 
Loop time of 134.189 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.644 ns/day, 37.275 hours/ns, 7.452 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.91     | 131.91     | 131.91     |   0.0 | 98.30
Neigh   | 1.6042     | 1.6042     | 1.6042     |   0.0 |  1.20
Comm    | 0.24653    | 0.24653    | 0.24653    |   0.0 |  0.18
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.36251    | 0.36251    | 0.36251    |   0.0 |  0.27
Other   |            | 0.06301    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54929e+06 ave 2.54929e+06 max 2.54929e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549286
Ave neighs/atom = 637.322
Neighbor list builds = 9
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 = 335.716651791229, Press = 97.0126523264422
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7074.6425   -7074.6425   -7242.5137   -7242.5137    324.75811    324.75811    175678.31    175678.31    170.37563    170.37563 
    6000   -7072.4779   -7072.4779   -7245.6751   -7245.6751    335.06164    335.06164    176162.39    176162.39   -286.84504   -286.84504 
Loop time of 135.214 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.639 ns/day, 37.559 hours/ns, 7.396 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.25     | 133.25     | 133.25     |   0.0 | 98.55
Neigh   | 1.2775     | 1.2775     | 1.2775     |   0.0 |  0.94
Comm    | 0.22659    | 0.22659    | 0.22659    |   0.0 |  0.17
Output  | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 |   0.0 |  0.00
Modify  | 0.41876    | 0.41876    | 0.41876    |   0.0 |  0.31
Other   |            | 0.04328    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54933e+06 ave 2.54933e+06 max 2.54933e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549332
Ave neighs/atom = 637.333
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 334.02640618397, Press = 2.3449172326716
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7072.4779   -7072.4779   -7245.6751   -7245.6751    335.06164    335.06164    176162.39    176162.39   -286.84504   -286.84504 
    7000   -7073.7901   -7073.7901   -7244.6521   -7244.6521    330.54412    330.54412    175437.58    175437.58    387.65169    387.65169 
Loop time of 133.517 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.647 ns/day, 37.088 hours/ns, 7.490 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.19     | 131.19     | 131.19     |   0.0 | 98.26
Neigh   | 1.7782     | 1.7782     | 1.7782     |   0.0 |  1.33
Comm    | 0.207      | 0.207      | 0.207      |   0.0 |  0.16
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29837    | 0.29837    | 0.29837    |   0.0 |  0.22
Other   |            | 0.04315    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54896e+06 ave 2.54896e+06 max 2.54896e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2548956
Ave neighs/atom = 637.239
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.114623286734, Press = -2.7818543942018
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7073.7901   -7073.7901   -7244.6521   -7244.6521    330.54412    330.54412    175437.58    175437.58    387.65169    387.65169 
    8000   -7069.9105   -7069.9105   -7244.0685   -7244.0685    336.92042    336.92042    176004.04    176004.04   -108.33863   -108.33863 
Loop time of 132.019 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.654 ns/day, 36.672 hours/ns, 7.575 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.67     | 129.67     | 129.67     |   0.0 | 98.22
Neigh   | 1.7391     | 1.7391     | 1.7391     |   0.0 |  1.32
Comm    | 0.20579    | 0.20579    | 0.20579    |   0.0 |  0.16
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.36216    | 0.36216    | 0.36216    |   0.0 |  0.27
Other   |            | 0.04294    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.5461e+06 ave 2.5461e+06 max 2.5461e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2546100
Ave neighs/atom = 636.525
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.733190211102, Press = 6.48966368566447
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7069.9105   -7069.9105   -7244.0685   -7244.0685    336.92042    336.92042    176004.04    176004.04   -108.33863   -108.33863 
    9000    -7075.267    -7075.267   -7245.6041   -7245.6041    329.52861    329.52861     175875.1     175875.1   -36.285888   -36.285888 
Loop time of 129.803 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.666 ns/day, 36.056 hours/ns, 7.704 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.7      | 127.7      | 127.7      |   0.0 | 98.38
Neigh   | 1.5272     | 1.5272     | 1.5272     |   0.0 |  1.18
Comm    | 0.25456    | 0.25456    | 0.25456    |   0.0 |  0.20
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.25628    | 0.25628    | 0.25628    |   0.0 |  0.20
Other   |            | 0.06304    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54612e+06 ave 2.54612e+06 max 2.54612e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2546116
Ave neighs/atom = 636.529
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.474417120828, Press = -0.78560967471558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -7075.267    -7075.267   -7245.6041   -7245.6041    329.52861    329.52861     175875.1     175875.1   -36.285888   -36.285888 
   10000   -7070.0451   -7070.0451   -7244.1232   -7244.1232    336.76583    336.76583    175781.23    175781.23    86.339396    86.339396 
Loop time of 127.242 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.679 ns/day, 35.345 hours/ns, 7.859 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.31     | 125.31     | 125.31     |   0.0 | 98.48
Neigh   | 1.3234     | 1.3234     | 1.3234     |   0.0 |  1.04
Comm    | 0.24115    | 0.24115    | 0.24115    |   0.0 |  0.19
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32816    | 0.32816    | 0.32816    |   0.0 |  0.26
Other   |            | 0.0429     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54807e+06 ave 2.54807e+06 max 2.54807e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2548072
Ave neighs/atom = 637.018
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.48665524099, Press = 1.74165345588632
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7070.0451   -7070.0451   -7244.1232   -7244.1232    336.76583    336.76583    175781.23    175781.23    86.339396    86.339396 
   11000   -7076.3092   -7076.3092   -7248.5637   -7248.5637    333.23808    333.23808    175938.06    175938.06   -125.52818   -125.52818 
Loop time of 128.814 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.671 ns/day, 35.782 hours/ns, 7.763 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.83     | 126.83     | 126.83     |   0.0 | 98.46
Neigh   | 1.3568     | 1.3568     | 1.3568     |   0.0 |  1.05
Comm    | 0.18596    | 0.18596    | 0.18596    |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39927    | 0.39927    | 0.39927    |   0.0 |  0.31
Other   |            | 0.04292    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54635e+06 ave 2.54635e+06 max 2.54635e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2546350
Ave neighs/atom = 636.587
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.33455590463, Press = 0.678860610426784
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7076.3092   -7076.3092   -7248.5637   -7248.5637    333.23808    333.23808    175938.06    175938.06   -125.52818   -125.52818 
   12000    -7073.123    -7073.123   -7243.9352   -7243.9352     330.4478     330.4478     175573.6     175573.6    272.07125    272.07125 
Loop time of 127.126 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.680 ns/day, 35.313 hours/ns, 7.866 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.89     | 124.89     | 124.89     |   0.0 | 98.24
Neigh   | 1.6062     | 1.6062     | 1.6062     |   0.0 |  1.26
Comm    | 0.18743    | 0.18743    | 0.18743    |   0.0 |  0.15
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33763    | 0.33763    | 0.33763    |   0.0 |  0.27
Other   |            | 0.1032     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54906e+06 ave 2.54906e+06 max 2.54906e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549058
Ave neighs/atom = 637.264
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.416794963042, Press = 0.465922602881553
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -7073.123    -7073.123   -7243.9352   -7243.9352     330.4478     330.4478     175573.6     175573.6    272.07125    272.07125 
   13000   -7074.0236   -7074.0236   -7245.0162   -7245.0162    330.79675    330.79675    176154.55    176154.55   -281.27427   -281.27427 
Loop time of 116.576 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.741 ns/day, 32.382 hours/ns, 8.578 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.53     | 114.53     | 114.53     |   0.0 | 98.25
Neigh   | 1.3509     | 1.3509     | 1.3509     |   0.0 |  1.16
Comm    | 0.27865    | 0.27865    | 0.27865    |   0.0 |  0.24
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35       | 0.35       | 0.35       |   0.0 |  0.30
Other   |            | 0.06337    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55202e+06 ave 2.55202e+06 max 2.55202e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2552016
Ave neighs/atom = 638.004
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.502414651771, Press = 2.66550917789412
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7074.0236   -7074.0236   -7245.0162   -7245.0162    330.79675    330.79675    176154.55    176154.55   -281.27427   -281.27427 
   14000   -7079.9376   -7079.9376   -7247.8561   -7247.8561    324.84972    324.84972    175735.34    175735.34      34.5488      34.5488 
Loop time of 107.802 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.801 ns/day, 29.945 hours/ns, 9.276 timesteps/s
54.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.25     | 106.25     | 106.25     |   0.0 | 98.56
Neigh   | 1.1307     | 1.1307     | 1.1307     |   0.0 |  1.05
Comm    | 0.10558    | 0.10558    | 0.10558    |   0.0 |  0.10
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.26809    | 0.26809    | 0.26809    |   0.0 |  0.25
Other   |            | 0.04348    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54403e+06 ave 2.54403e+06 max 2.54403e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2544028
Ave neighs/atom = 636.007
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.224712635986, Press = -1.08053755446997
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7079.9376   -7079.9376   -7247.8561   -7247.8561    324.84972    324.84972    175735.34    175735.34      34.5488      34.5488 
   15000   -7070.5027   -7070.5027   -7244.8277   -7244.8277     337.2435     337.2435    175759.05    175759.05    97.627589    97.627589 
Loop time of 100.393 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.861 ns/day, 27.887 hours/ns, 9.961 timesteps/s
58.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.746     | 98.746     | 98.746     |   0.0 | 98.36
Neigh   | 1.1942     | 1.1942     | 1.1942     |   0.0 |  1.19
Comm    | 0.14557    | 0.14557    | 0.14557    |   0.0 |  0.15
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.22422    | 0.22422    | 0.22422    |   0.0 |  0.22
Other   |            | 0.08296    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.55006e+06 ave 2.55006e+06 max 2.55006e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2550064
Ave neighs/atom = 637.516
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.215435550591, Press = 1.46994269041567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7070.5027   -7070.5027   -7244.8277   -7244.8277     337.2435     337.2435    175759.05    175759.05    97.627589    97.627589 
   16000   -7071.1962   -7071.1962   -7246.7917   -7246.7917    339.70144    339.70144    176045.64    176045.64   -185.57753   -185.57753 
Loop time of 90.5171 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.955 ns/day, 25.144 hours/ns, 11.048 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.055     | 89.055     | 89.055     |   0.0 | 98.38
Neigh   | 1.1048     | 1.1048     | 1.1048     |   0.0 |  1.22
Comm    | 0.11658    | 0.11658    | 0.11658    |   0.0 |  0.13
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.21808    | 0.21808    | 0.21808    |   0.0 |  0.24
Other   |            | 0.02278    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54491e+06 ave 2.54491e+06 max 2.54491e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2544908
Ave neighs/atom = 636.227
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.096898961021, Press = 0.326229406690605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7071.1962   -7071.1962   -7246.7917   -7246.7917    339.70144    339.70144    176045.64    176045.64   -185.57753   -185.57753 
   17000   -7073.9827   -7073.9827   -7248.6645   -7248.6645    337.93387    337.93387    175600.39    175600.39    188.10272    188.10272 
Loop time of 83.1212 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.039 ns/day, 23.089 hours/ns, 12.031 timesteps/s
70.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.03      | 82.03      | 82.03      |   0.0 | 98.69
Neigh   | 0.74896    | 0.74896    | 0.74896    |   0.0 |  0.90
Comm    | 0.10823    | 0.10823    | 0.10823    |   0.0 |  0.13
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.21078    | 0.21078    | 0.21078    |   0.0 |  0.25
Other   |            | 0.02289    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54724e+06 ave 2.54724e+06 max 2.54724e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2547238
Ave neighs/atom = 636.809
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.055728101778, Press = 0.30990110110349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7073.9827   -7073.9827   -7248.6645   -7248.6645    337.93387    337.93387    175600.39    175600.39    188.10272    188.10272 
   18000   -7074.2345   -7074.2345   -7245.2199   -7245.2199    330.78284    330.78284    176027.84    176027.84   -172.96866   -172.96866 
Loop time of 82.3177 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.050 ns/day, 22.866 hours/ns, 12.148 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.351     | 81.351     | 81.351     |   0.0 | 98.83
Neigh   | 0.58577    | 0.58577    | 0.58577    |   0.0 |  0.71
Comm    | 0.13844    | 0.13844    | 0.13844    |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.21908    | 0.21908    | 0.21908    |   0.0 |  0.27
Other   |            | 0.02306    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54957e+06 ave 2.54957e+06 max 2.54957e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549574
Ave neighs/atom = 637.394
Neighbor list builds = 8
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.159264699792, Press = 0.885622491230906
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7074.2345   -7074.2345   -7245.2199   -7245.2199    330.78284    330.78284    176027.84    176027.84   -172.96866   -172.96866 
   19000   -7074.8218   -7074.8218   -7246.7569   -7246.7569    332.62015    332.62015     175744.8     175744.8    72.048152    72.048152 
Loop time of 78.635 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.099 ns/day, 21.843 hours/ns, 12.717 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.451     | 77.451     | 77.451     |   0.0 | 98.49
Neigh   | 0.80599    | 0.80599    | 0.80599    |   0.0 |  1.02
Comm    | 0.10627    | 0.10627    | 0.10627    |   0.0 |  0.14
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.22904    | 0.22904    | 0.22904    |   0.0 |  0.29
Other   |            | 0.04284    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54633e+06 ave 2.54633e+06 max 2.54633e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2546328
Ave neighs/atom = 636.582
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.13487949445, Press = -0.475018114011535
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7074.8218   -7074.8218   -7246.7569   -7246.7569    332.62015    332.62015     175744.8     175744.8    72.048152    72.048152 
   20000   -7073.1145   -7073.1145   -7245.7024   -7245.7024    333.88303    333.88303    175735.19    175735.19    98.117915    98.117915 
Loop time of 68.9612 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.253 ns/day, 19.156 hours/ns, 14.501 timesteps/s
85.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.725     | 67.725     | 67.725     |   0.0 | 98.21
Neigh   | 0.94165    | 0.94165    | 0.94165    |   0.0 |  1.37
Comm    | 0.089559   | 0.089559   | 0.089559   |   0.0 |  0.13
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.1618     | 0.1618     | 0.1618     |   0.0 |  0.23
Other   |            | 0.0432     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54922e+06 ave 2.54922e+06 max 2.54922e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549222
Ave neighs/atom = 637.306
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.140915671625, Press = 1.74226574351016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7073.1145   -7073.1145   -7245.7024   -7245.7024    333.88303    333.88303    175735.19    175735.19    98.117915    98.117915 
   21000   -7068.2283   -7068.2283   -7243.0723   -7243.0723    338.24752    338.24752    176362.22    176362.22   -416.91029   -416.91029 
Loop time of 65.6252 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.317 ns/day, 18.229 hours/ns, 15.238 timesteps/s
88.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.495     | 64.495     | 64.495     |   0.0 | 98.28
Neigh   | 0.81117    | 0.81117    | 0.81117    |   0.0 |  1.24
Comm    | 0.10543    | 0.10543    | 0.10543    |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.19111    | 0.19111    | 0.19111    |   0.0 |  0.29
Other   |            | 0.02291    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.53861e+06 ave 2.53861e+06 max 2.53861e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2538610
Ave neighs/atom = 634.653
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.16394195145, Press = -0.780944787201098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7068.2283   -7068.2283   -7243.0723   -7243.0723    338.24752    338.24752    176362.22    176362.22   -416.91029   -416.91029 
   22000    -7076.001    -7076.001   -7246.0152   -7246.0152     328.9039     328.9039    175596.35    175596.35    211.28235    211.28235 
Loop time of 76.7865 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.125 ns/day, 21.330 hours/ns, 13.023 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.331     | 75.331     | 75.331     |   0.0 | 98.10
Neigh   | 1.1213     | 1.1213     | 1.1213     |   0.0 |  1.46
Comm    | 0.086177   | 0.086177   | 0.086177   |   0.0 |  0.11
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.20451    | 0.20451    | 0.20451    |   0.0 |  0.27
Other   |            | 0.04396    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54987e+06 ave 2.54987e+06 max 2.54987e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2549866
Ave neighs/atom = 637.466
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.213081341693, Press = 0.596399357926058
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -7076.001    -7076.001   -7246.0152   -7246.0152     328.9039     328.9039    175596.35    175596.35    211.28235    211.28235 
   23000   -7071.6268   -7071.6268   -7246.7238   -7246.7238    338.73701    338.73701    176087.92    176087.92   -231.87279   -231.87279 
Loop time of 84.6826 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.020 ns/day, 23.523 hours/ns, 11.809 timesteps/s
68.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.23      | 83.23      | 83.23      |   0.0 | 98.28
Neigh   | 1.0176     | 1.0176     | 1.0176     |   0.0 |  1.20
Comm    | 0.14546    | 0.14546    | 0.14546    |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26657    | 0.26657    | 0.26657    |   0.0 |  0.31
Other   |            | 0.02296    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54513e+06 ave 2.54513e+06 max 2.54513e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2545132
Ave neighs/atom = 636.283
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.077701686229, Press = 0.357229586542578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7071.6268   -7071.6268   -7246.7238   -7246.7238    338.73701    338.73701    176087.92    176087.92   -231.87279   -231.87279 
   24000   -7076.8707   -7076.8707   -7248.0821   -7248.0821    331.22005    331.22005    175626.22    175626.22    160.84343    160.84343 
Loop time of 91.4655 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.945 ns/day, 25.407 hours/ns, 10.933 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.655     | 89.655     | 89.655     |   0.0 | 98.02
Neigh   | 1.2865     | 1.2865     | 1.2865     |   0.0 |  1.41
Comm    | 0.15189    | 0.15189    | 0.15189    |   0.0 |  0.17
Output  | 0.0221     | 0.0221     | 0.0221     |   0.0 |  0.02
Modify  | 0.31397    | 0.31397    | 0.31397    |   0.0 |  0.34
Other   |            | 0.03648    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.54767e+06 ave 2.54767e+06 max 2.54767e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2547668
Ave neighs/atom = 636.917
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
175829.739106753

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0