# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.487144187092781*${_u_distance}
variable latticeconst_converted equal 3.487144187092781*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.48714418709278
Lattice spacing in x,y,z = 3.48714 3.48714 3.48714
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (34.8714 34.8714 34.8714)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000487089 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 42404.2821061725    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 42404.2821061725/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 42404.2821061725/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 42404.2821061725/(1*1*${_u_distance})
variable      V0_metal equal 42404.2821061725/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 42404.2821061725*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 42404.2821061725 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 = 7.61876
  ghost atom cutoff = 7.61876
  binsize = 3.80938, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.61876
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17672.033   -17672.033   -17813.228   -17813.228       273.15       273.15    42404.282    42404.282    3556.5261    3556.5261 
    1000   -17519.593   -17519.593   -17668.493   -17668.493    288.05772    288.05772     42870.49     42870.49    1388.1963    1388.1963 
Loop time of 118.105 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.732 ns/day, 32.807 hours/ns, 8.467 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    | 117.49     | 117.49     | 117.49     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13217    | 0.13217    | 0.13217    |   0.0 |  0.11
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.37715    | 0.37715    | 0.37715    |   0.0 |  0.32
Other   |            | 0.1016     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17519.593   -17519.593   -17668.493   -17668.493    288.05772    288.05772     42870.49     42870.49    1388.1963    1388.1963 
    2000   -17531.926   -17531.926   -17669.297   -17669.297    265.75485    265.75485    42877.463    42877.463    752.67093    752.67093 
Loop time of 117.633 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.734 ns/day, 32.676 hours/ns, 8.501 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.05     | 117.05     | 117.05     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20346    | 0.20346    | 0.20346    |   0.0 |  0.17
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.33666    | 0.33666    | 0.33666    |   0.0 |  0.29
Other   |            | 0.0413     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703268 ave 703268 max 703268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703268
Ave neighs/atom = 175.817
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17531.926   -17531.926   -17669.297   -17669.297    265.75485    265.75485    42877.463    42877.463    752.67093    752.67093 
    3000   -17526.345   -17526.345   -17670.971   -17670.971    279.78851    279.78851    42900.664    42900.664   -134.60684   -134.60684 
Loop time of 115.133 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.750 ns/day, 31.981 hours/ns, 8.686 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    | 114.56     | 114.56     | 114.56     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15343    | 0.15343    | 0.15343    |   0.0 |  0.13
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37447    | 0.37447    | 0.37447    |   0.0 |  0.33
Other   |            | 0.04148    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703122 ave 703122 max 703122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703122
Ave neighs/atom = 175.78
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17526.345   -17526.345   -17670.971   -17670.971    279.78851    279.78851    42900.664    42900.664   -134.60684   -134.60684 
    4000   -17527.195   -17527.195    -17668.71    -17668.71    273.77102    273.77102    42905.395    42905.395   -160.16541   -160.16541 
Loop time of 113.236 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.763 ns/day, 31.454 hours/ns, 8.831 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    | 112.62     | 112.62     | 112.62     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13298    | 0.13298    | 0.13298    |   0.0 |  0.12
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.41725    | 0.41725    | 0.41725    |   0.0 |  0.37
Other   |            | 0.06132    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703244 ave 703244 max 703244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703244
Ave neighs/atom = 175.811
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17527.195   -17527.195    -17668.71    -17668.71    273.77102    273.77102    42905.395    42905.395   -160.16541   -160.16541 
    5000   -17529.593   -17529.593   -17671.167   -17671.167    273.88503    273.88503    42907.011    42907.011   -519.93505   -519.93505 
Loop time of 113.322 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.762 ns/day, 31.478 hours/ns, 8.824 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.76     | 112.76     | 112.76     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1677     | 0.1677     | 0.1677     |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37799    | 0.37799    | 0.37799    |   0.0 |  0.33
Other   |            | 0.02134    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703144 ave 703144 max 703144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703144
Ave neighs/atom = 175.786
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 = 274.099883998673, Press = 558.089019721002
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17529.593   -17529.593   -17671.167   -17671.167    273.88503    273.88503    42907.011    42907.011   -519.93505   -519.93505 
    6000    -17524.81    -17524.81   -17667.128   -17667.128    275.32487    275.32487    42932.064    42932.064   -1082.7473   -1082.7473 
Loop time of 111.961 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.772 ns/day, 31.100 hours/ns, 8.932 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.34     | 111.34     | 111.34     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11388    | 0.11388    | 0.11388    |   0.0 |  0.10
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.44237    | 0.44237    | 0.44237    |   0.0 |  0.40
Other   |            | 0.0615     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703082 ave 703082 max 703082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703082
Ave neighs/atom = 175.77
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 = 272.735115700206, Press = 72.4834199134946
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -17524.81    -17524.81   -17667.128   -17667.128    275.32487    275.32487    42932.064    42932.064   -1082.7473   -1082.7473 
    7000   -17530.811   -17530.811   -17669.984   -17669.984     269.2384     269.2384     42941.06     42941.06   -1845.3263   -1845.3263 
Loop time of 112.165 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.770 ns/day, 31.157 hours/ns, 8.915 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.51     | 111.51     | 111.51     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15358    | 0.15358    | 0.15358    |   0.0 |  0.14
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44287    | 0.44287    | 0.44287    |   0.0 |  0.39
Other   |            | 0.06149    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703012 ave 703012 max 703012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703012
Ave neighs/atom = 175.753
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 = 273.020249478082, Press = 39.1527405382847
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17530.811   -17530.811   -17669.984   -17669.984     269.2384     269.2384     42941.06     42941.06   -1845.3263   -1845.3263 
    8000   -17525.795   -17525.795    -17666.77    -17666.77    272.72556    272.72556    42941.055    42941.055   -1387.1667   -1387.1667 
Loop time of 109.359 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.790 ns/day, 30.377 hours/ns, 9.144 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.81     | 108.81     | 108.81     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14346    | 0.14346    | 0.14346    |   0.0 |  0.13
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.34176    | 0.34176    | 0.34176    |   0.0 |  0.31
Other   |            | 0.06358    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703078 ave 703078 max 703078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703078
Ave neighs/atom = 175.769
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 = 272.857547119538, Press = 16.4542775444565
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17525.795   -17525.795    -17666.77    -17666.77    272.72556    272.72556    42941.055    42941.055   -1387.1667   -1387.1667 
    9000   -17528.026   -17528.026   -17669.299   -17669.299    273.30324    273.30324    42931.716    42931.716   -1319.1845   -1319.1845 
Loop time of 108.476 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.796 ns/day, 30.132 hours/ns, 9.219 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.99     | 107.99     | 107.99     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12302    | 0.12302    | 0.12302    |   0.0 |  0.11
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3222     | 0.3222     | 0.3222     |   0.0 |  0.30
Other   |            | 0.04134    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703024 ave 703024 max 703024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703024
Ave neighs/atom = 175.756
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 = 273.439919860586, Press = 6.09179350464015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17528.026   -17528.026   -17669.299   -17669.299    273.30324    273.30324    42931.716    42931.716   -1319.1845   -1319.1845 
   10000   -17524.763   -17524.763   -17668.074   -17668.074    277.24477    277.24477    42921.578    42921.578   -704.06908   -704.06908 
Loop time of 107.152 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.806 ns/day, 29.764 hours/ns, 9.333 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.58     | 106.58     | 106.58     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13359    | 0.13359    | 0.13359    |   0.0 |  0.12
Output  | 0.000108   | 0.000108   | 0.000108   |   0.0 |  0.00
Modify  | 0.40141    | 0.40141    | 0.40141    |   0.0 |  0.37
Other   |            | 0.04151    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703084 ave 703084 max 703084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703084
Ave neighs/atom = 175.771
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 = 273.546943777892, Press = 4.63352531193864
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17524.763   -17524.763   -17668.074   -17668.074    277.24477    277.24477    42921.578    42921.578   -704.06908   -704.06908 
   11000   -17533.934   -17533.934    -17670.74    -17670.74    264.66031    264.66031    42901.918    42901.918   -397.29933   -397.29933 
Loop time of 107.404 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.804 ns/day, 29.835 hours/ns, 9.311 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.99     | 106.99     | 106.99     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093265   | 0.093265   | 0.093265   |   0.0 |  0.09
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.28163    | 0.28163    | 0.28163    |   0.0 |  0.26
Other   |            | 0.04156    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703072 ave 703072 max 703072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703072
Ave neighs/atom = 175.768
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 = 273.279004236171, Press = 3.10357225159804
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17533.934   -17533.934    -17670.74    -17670.74    264.66031    264.66031    42901.918    42901.918   -397.29933   -397.29933 
   12000   -17527.081   -17527.081   -17668.235   -17668.235    273.07351    273.07351    42929.864    42929.864   -1135.8394   -1135.8394 
Loop time of 106.248 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.813 ns/day, 29.513 hours/ns, 9.412 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.57     | 105.57     | 105.57     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18844    | 0.18844    | 0.18844    |   0.0 |  0.18
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4361     | 0.4361     | 0.4361     |   0.0 |  0.41
Other   |            | 0.05135    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703200 ave 703200 max 703200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703200
Ave neighs/atom = 175.8
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 = 273.104767754855, Press = -2.78594179233015
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17527.081   -17527.081   -17668.235   -17668.235    273.07351    273.07351    42929.864    42929.864   -1135.8394   -1135.8394 
   13000   -17528.661   -17528.661   -17668.709   -17668.709    270.93257    270.93257    42920.429    42920.429   -815.76859   -815.76859 
Loop time of 109.154 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.792 ns/day, 30.320 hours/ns, 9.161 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.56     | 108.56     | 108.56     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13337    | 0.13337    | 0.13337    |   0.0 |  0.12
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.43719    | 0.43719    | 0.43719    |   0.0 |  0.40
Other   |            | 0.0214     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703170 ave 703170 max 703170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703170
Ave neighs/atom = 175.792
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 = 272.920865091994, Press = -5.4163792861051
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17528.661   -17528.661   -17668.709   -17668.709    270.93257    270.93257    42920.429    42920.429   -815.76859   -815.76859 
   14000   -17525.464   -17525.464   -17667.134   -17667.134    274.07039    274.07039    42903.532    42903.532    108.06534    108.06534 
Loop time of 108.025 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.800 ns/day, 30.007 hours/ns, 9.257 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.51     | 107.51     | 107.51     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22767    | 0.22767    | 0.22767    |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.23381    | 0.23381    | 0.23381    |   0.0 |  0.22
Other   |            | 0.05121    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703214 ave 703214 max 703214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703214
Ave neighs/atom = 175.804
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 = 272.97036972783, Press = -1.60002028991174
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17525.464   -17525.464   -17667.134   -17667.134    274.07039    274.07039    42903.532    42903.532    108.06534    108.06534 
   15000   -17526.801   -17526.801   -17667.023   -17667.023    271.26751    271.26751    42887.483    42887.483      682.109      682.109 
Loop time of 108.24 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.798 ns/day, 30.067 hours/ns, 9.239 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.67     | 107.67     | 107.67     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13333    | 0.13333    | 0.13333    |   0.0 |  0.12
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37481    | 0.37481    | 0.37481    |   0.0 |  0.35
Other   |            | 0.06131    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703108 ave 703108 max 703108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703108
Ave neighs/atom = 175.777
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 = 272.960819078871, Press = 1.38113311211636
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17526.801   -17526.801   -17667.023   -17667.023    271.26751    271.26751    42887.483    42887.483      682.109      682.109 
   16000   -17525.684   -17525.684   -17667.233   -17667.233    273.83512    273.83512     42880.47     42880.47     969.6563     969.6563 
Loop time of 106.166 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.814 ns/day, 29.491 hours/ns, 9.419 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.62     | 105.62     | 105.62     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1072     | 0.1072     | 0.1072     |   0.0 |  0.10
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.40096    | 0.40096    | 0.40096    |   0.0 |  0.38
Other   |            | 0.04122    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703234 ave 703234 max 703234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703234
Ave neighs/atom = 175.809
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 = 272.977270467733, Press = 1.8137644988482
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17525.684   -17525.684   -17667.233   -17667.233    273.83512    273.83512     42880.47     42880.47     969.6563     969.6563 
   17000   -17529.983   -17529.983   -17670.837   -17670.837    272.49103    272.49103    42865.196    42865.196    1163.3103    1163.3103 
Loop time of 108.582 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.796 ns/day, 30.162 hours/ns, 9.210 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.11     | 108.11     | 108.11     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09318    | 0.09318    | 0.09318    |   0.0 |  0.09
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.33954    | 0.33954    | 0.33954    |   0.0 |  0.31
Other   |            | 0.04188    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703208 ave 703208 max 703208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703208
Ave neighs/atom = 175.802
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 = 272.96149513964, Press = 2.577888898633
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17529.983   -17529.983   -17670.837   -17670.837    272.49103    272.49103    42865.196    42865.196    1163.3103    1163.3103 
   18000   -17522.604   -17522.604   -17665.432   -17665.432    276.31088    276.31088    42869.126    42869.126    1665.1513    1665.1513 
Loop time of 107.059 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.807 ns/day, 29.739 hours/ns, 9.341 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.47     | 106.47     | 106.47     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092801   | 0.092801   | 0.092801   |   0.0 |  0.09
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43664    | 0.43664    | 0.43664    |   0.0 |  0.41
Other   |            | 0.06143    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703326 ave 703326 max 703326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703326
Ave neighs/atom = 175.832
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 = 273.042897880736, Press = 3.48537472298775
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17522.604   -17522.604   -17665.432   -17665.432    276.31088    276.31088    42869.126    42869.126    1665.1513    1665.1513 
   19000   -17527.683   -17527.683   -17670.232   -17670.232     275.7701     275.7701    42863.711    42863.711    1363.5275    1363.5275 
Loop time of 108.79 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.794 ns/day, 30.219 hours/ns, 9.192 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.21     | 108.21     | 108.21     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18695    | 0.18695    | 0.18695    |   0.0 |  0.17
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37018    | 0.37018    | 0.37018    |   0.0 |  0.34
Other   |            | 0.02139    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703188 ave 703188 max 703188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703188
Ave neighs/atom = 175.797
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 = 273.13185521444, Press = 4.903440207078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17527.683   -17527.683   -17670.232   -17670.232     275.7701     275.7701    42863.711    42863.711    1363.5275    1363.5275 
   20000   -17528.513   -17528.513   -17671.728   -17671.728     277.0597     277.0597    42875.492    42875.492    723.37327    723.37327 
Loop time of 107.106 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.807 ns/day, 29.752 hours/ns, 9.337 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.5      | 106.5      | 106.5      |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09376    | 0.09376    | 0.09376    |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38829    | 0.38829    | 0.38829    |   0.0 |  0.36
Other   |            | 0.1205     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703338 ave 703338 max 703338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703338
Ave neighs/atom = 175.834
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 = 273.15702687206, Press = 5.44192726801024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17528.513   -17528.513   -17671.728   -17671.728     277.0597     277.0597    42875.492    42875.492    723.37327    723.37327 
   21000   -17520.091   -17520.091   -17666.559   -17666.559    283.35273    283.35273     42916.18     42916.18   -201.97732   -201.97732 
Loop time of 106.371 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.812 ns/day, 29.547 hours/ns, 9.401 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.67     | 105.67     | 105.67     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13271    | 0.13271    | 0.13271    |   0.0 |  0.12
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.52249    | 0.52249    | 0.52249    |   0.0 |  0.49
Other   |            | 0.04129    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703382 ave 703382 max 703382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703382
Ave neighs/atom = 175.845
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 = 273.238208472058, Press = 3.4963167404443
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17520.091   -17520.091   -17666.559   -17666.559    283.35273    283.35273     42916.18     42916.18   -201.97732   -201.97732 
   22000   -17530.079   -17530.079   -17669.895   -17669.895    270.48231    270.48231    42907.499    42907.499   -384.80013   -384.80013 
Loop time of 109.191 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.791 ns/day, 30.331 hours/ns, 9.158 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.67     | 108.67     | 108.67     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16122    | 0.16122    | 0.16122    |   0.0 |  0.15
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33926    | 0.33926    | 0.33926    |   0.0 |  0.31
Other   |            | 0.02143    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703194 ave 703194 max 703194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703194
Ave neighs/atom = 175.798
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 = 273.290794102183, Press = 2.58868878163307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17530.079   -17530.079   -17669.895   -17669.895    270.48231    270.48231    42907.499    42907.499   -384.80013   -384.80013 
   23000   -17526.859   -17526.859   -17667.596   -17667.596    272.26558    272.26558    42913.099    42913.099   -373.09551   -373.09551 
Loop time of 108.541 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.796 ns/day, 30.150 hours/ns, 9.213 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.07     | 108.07     | 108.07     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13304    | 0.13304    | 0.13304    |   0.0 |  0.12
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31905    | 0.31905    | 0.31905    |   0.0 |  0.29
Other   |            | 0.02138    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703168 ave 703168 max 703168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703168
Ave neighs/atom = 175.792
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 = 273.36426391084, Press = 2.39243716308698
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17526.859   -17526.859   -17667.596   -17667.596    272.26558    272.26558    42913.099    42913.099   -373.09551   -373.09551 
   24000    -17529.23    -17529.23   -17668.433   -17668.433     269.2991     269.2991    42904.668    42904.668   -225.07384   -225.07384 
Loop time of 109.335 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.790 ns/day, 30.371 hours/ns, 9.146 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.8      | 108.8      | 108.8      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093036   | 0.093036   | 0.093036   |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42374    | 0.42374    | 0.42374    |   0.0 |  0.39
Other   |            | 0.02127    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703066 ave 703066 max 703066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703066
Ave neighs/atom = 175.767
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 = 273.436150032869, Press = 1.76243037083421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -17529.23    -17529.23   -17668.433   -17668.433     269.2991     269.2991    42904.668    42904.668   -225.07384   -225.07384 
   25000   -17524.261   -17524.261   -17667.963   -17667.963    278.00062    278.00062     42922.62     42922.62   -686.02116   -686.02116 
Loop time of 108.573 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.796 ns/day, 30.159 hours/ns, 9.210 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.12     | 108.12     | 108.12     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11365    | 0.11365    | 0.11365    |   0.0 |  0.10
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.30203    | 0.30203    | 0.30203    |   0.0 |  0.28
Other   |            | 0.04188    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703038 ave 703038 max 703038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703038
Ave neighs/atom = 175.76
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 = 273.469358448368, Press = 1.42391356524926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17524.261   -17524.261   -17667.963   -17667.963    278.00062    278.00062     42922.62     42922.62   -686.02116   -686.02116 
   26000   -17530.591   -17530.591   -17668.352   -17668.352    266.50812    266.50812    42899.675    42899.675    20.908185    20.908185 
Loop time of 106.932 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.808 ns/day, 29.703 hours/ns, 9.352 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.1      | 106.1      | 106.1      |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26369    | 0.26369    | 0.26369    |   0.0 |  0.25
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.49433    | 0.49433    | 0.49433    |   0.0 |  0.46
Other   |            | 0.07836    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703150 ave 703150 max 703150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703150
Ave neighs/atom = 175.787
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 = 273.446924818316, Press = 1.08961751148086
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17530.591   -17530.591   -17668.352   -17668.352    266.50812    266.50812    42899.675    42899.675    20.908185    20.908185 
   27000   -17525.372   -17525.372   -17669.339   -17669.339    278.51471    278.51471    42918.656    42918.656   -690.77018   -690.77018 
Loop time of 116.631 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.741 ns/day, 32.397 hours/ns, 8.574 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    | 115.9      | 115.9      | 115.9      |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16304    | 0.16304    | 0.16304    |   0.0 |  0.14
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.49144    | 0.49144    | 0.49144    |   0.0 |  0.42
Other   |            | 0.08122    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703236 ave 703236 max 703236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703236
Ave neighs/atom = 175.809
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 = 273.40677114042, Press = 0.72332290545888
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17525.372   -17525.372   -17669.339   -17669.339    278.51471    278.51471    42918.656    42918.656   -690.77018   -690.77018 
   28000   -17531.027   -17531.027   -17669.797   -17669.797    268.45886    268.45886    42902.524    42902.524   -300.15368   -300.15368 
Loop time of 121.176 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.713 ns/day, 33.660 hours/ns, 8.252 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.66     | 120.66     | 120.66     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092134   | 0.092134   | 0.092134   |   0.0 |  0.08
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40094    | 0.40094    | 0.40094    |   0.0 |  0.33
Other   |            | 0.02087    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703188 ave 703188 max 703188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703188
Ave neighs/atom = 175.797
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
42900.5685868988

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0