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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.05616620182991*${_u_distance}
variable latticeconst_converted equal 4.05616620182991*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05616620182991
Lattice spacing in x,y,z = 4.05617 4.05617 4.05617
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.5617 40.5617 40.5617)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0204968 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66734.0105788438    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66734.0105788438/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66734.0105788438/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66734.0105788438/(1*1*${_u_distance})
variable      V0_metal equal 66734.0105788438/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66734.0105788438*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66734.0105788438 Angstroms^3

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

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

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.61876
  ghost atom cutoff = 7.61876
  binsize = 3.80938, bins = 11 11 11
  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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15069.684   -15069.684    -15200.54    -15200.54       253.15       253.15    66734.011    66734.011    2094.5011    2094.5011 
    1000   -14921.892   -14921.892   -15053.277   -15053.277     254.1734     254.1734    67991.352    67991.352   -1937.7759   -1937.7759 
Loop time of 59.6106 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.449 ns/day, 16.559 hours/ns, 16.776 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.056     | 59.056     | 59.056     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1087     | 0.1087     | 0.1087     |   0.0 |  0.18
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.42587    | 0.42587    | 0.42587    |   0.0 |  0.71
Other   |            | 0.01974    |            |       |  0.03

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

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14921.892   -14921.892   -15053.277   -15053.277     254.1734     254.1734    67991.352    67991.352   -1937.7759   -1937.7759 
    2000   -14933.658   -14933.658   -15068.292   -15068.292    260.45796    260.45796    67846.869    67846.869   -1112.2891   -1112.2891 
Loop time of 59.7524 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.446 ns/day, 16.598 hours/ns, 16.736 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.238     | 59.238     | 59.238     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13943    | 0.13943    | 0.13943    |   0.0 |  0.23
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.33553    | 0.33553    | 0.33553    |   0.0 |  0.56
Other   |            | 0.03949    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  428924 ave 428924 max 428924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428924
Ave neighs/atom = 107.231
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -14933.658   -14933.658   -15068.292   -15068.292    260.45796    260.45796    67846.869    67846.869   -1112.2891   -1112.2891 
    3000   -14936.365   -14936.365   -15066.169   -15066.169    251.11541    251.11541    67816.617    67816.617   -35.593097   -35.593097 
Loop time of 58.7895 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.470 ns/day, 16.330 hours/ns, 17.010 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.349     | 58.349     | 58.349     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079215   | 0.079215   | 0.079215   |   0.0 |  0.13
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.34203    | 0.34203    | 0.34203    |   0.0 |  0.58
Other   |            | 0.01967    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  431830 ave 431830 max 431830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 431830
Ave neighs/atom = 107.957
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14936.365   -14936.365   -15066.169   -15066.169    251.11541    251.11541    67816.617    67816.617   -35.593097   -35.593097 
    4000   -14934.628   -14934.628   -15064.926   -15064.926    252.06995    252.06995    67818.428    67818.428    136.87443    136.87443 
Loop time of 55.821 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.548 ns/day, 15.506 hours/ns, 17.914 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.367     | 55.367     | 55.367     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079157   | 0.079157   | 0.079157   |   0.0 |  0.14
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.3157     | 0.3157     | 0.3157     |   0.0 |  0.57
Other   |            | 0.05958    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  432112 ave 432112 max 432112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 432112
Ave neighs/atom = 108.028
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14934.628   -14934.628   -15064.926   -15064.926    252.06995    252.06995    67818.428    67818.428    136.87443    136.87443 
    5000   -14934.518   -14934.518   -15066.232   -15066.232     254.8087     254.8087    67791.538    67791.538    636.71511    636.71511 
Loop time of 48.2644 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.790 ns/day, 13.407 hours/ns, 20.719 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.878     | 47.878     | 47.878     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089055   | 0.089055   | 0.089055   |   0.0 |  0.18
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27726    | 0.27726    | 0.27726    |   0.0 |  0.57
Other   |            | 0.01958    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  432444 ave 432444 max 432444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 432444
Ave neighs/atom = 108.111
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.447090685982, Press = -328.466994493285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14934.518   -14934.518   -15066.232   -15066.232     254.8087     254.8087    67791.538    67791.538    636.71511    636.71511 
    6000    -14935.69    -14935.69   -15064.148   -15064.148    248.51077    248.51077    67812.296    67812.296     446.7745     446.7745 
Loop time of 49.7707 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.736 ns/day, 13.825 hours/ns, 20.092 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.404     | 49.404     | 49.404     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073527   | 0.073527   | 0.073527   |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.23971    | 0.23971    | 0.23971    |   0.0 |  0.48
Other   |            | 0.05332    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  432872 ave 432872 max 432872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 432872
Ave neighs/atom = 108.218
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.949904728238, Press = -13.8415709096229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -14935.69    -14935.69   -15064.148   -15064.148    248.51077    248.51077    67812.296    67812.296     446.7745     446.7745 
    7000   -14932.691   -14932.691   -15063.879   -15063.879    253.79321    253.79321     67856.19     67856.19   -530.92821   -530.92821 
Loop time of 43.0564 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.007 ns/day, 11.960 hours/ns, 23.225 timesteps/s
64.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.758     | 42.758     | 42.758     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038776   | 0.038776   | 0.038776   |   0.0 |  0.09
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.2401     | 0.2401     | 0.2401     |   0.0 |  0.56
Other   |            | 0.01953    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  432440 ave 432440 max 432440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 432440
Ave neighs/atom = 108.11
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.161696156676, Press = -8.02169848842941
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14932.691   -14932.691   -15063.879   -15063.879    253.79321    253.79321     67856.19     67856.19   -530.92821   -530.92821 
    8000   -14936.745   -14936.745   -15065.989   -15065.989    250.03058    250.03058     67843.99     67843.99   -724.95184   -724.95184 
Loop time of 55.1329 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.567 ns/day, 15.315 hours/ns, 18.138 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.758     | 54.758     | 54.758     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058389   | 0.058389   | 0.058389   |   0.0 |  0.11
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.27773    | 0.27773    | 0.27773    |   0.0 |  0.50
Other   |            | 0.0392     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  431506 ave 431506 max 431506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 431506
Ave neighs/atom = 107.876
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.050015917083, Press = -2.24103992802655
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -14936.745   -14936.745   -15065.989   -15065.989    250.03058    250.03058     67843.99     67843.99   -724.95184   -724.95184 
    9000   -14940.119   -14940.119   -15068.832   -15068.832     249.0029     249.0029    67883.017    67883.017   -2263.1646   -2263.1646 
Loop time of 55.1746 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.566 ns/day, 15.326 hours/ns, 18.124 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.698     | 54.698     | 54.698     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068586   | 0.068586   | 0.068586   |   0.0 |  0.12
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34818    | 0.34818    | 0.34818    |   0.0 |  0.63
Other   |            | 0.05939    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  431588 ave 431588 max 431588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 431588
Ave neighs/atom = 107.897
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.998185531308, Press = -2.16321435781087
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -14940.119   -14940.119   -15068.832   -15068.832     249.0029     249.0029    67883.017    67883.017   -2263.1646   -2263.1646 
   10000   -14936.164   -14936.164   -15067.406   -15067.406    253.89595    253.89595      67882.2      67882.2   -1839.4349   -1839.4349 
Loop time of 55.492 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.557 ns/day, 15.414 hours/ns, 18.021 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.018     | 55.018     | 55.018     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11574    | 0.11574    | 0.11574    |   0.0 |  0.21
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.33939    | 0.33939    | 0.33939    |   0.0 |  0.61
Other   |            | 0.01935    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  430676 ave 430676 max 430676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430676
Ave neighs/atom = 107.669
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.864039294761, Press = -1.98594342589924
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14936.164   -14936.164   -15067.406   -15067.406    253.89595    253.89595      67882.2      67882.2   -1839.4349   -1839.4349 
   11000   -14936.065   -14936.065   -15067.782   -15067.782     254.8158     254.8158    67824.008    67824.008   -487.05445   -487.05445 
Loop time of 55.4671 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.558 ns/day, 15.408 hours/ns, 18.029 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.889     | 54.889     | 54.889     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078778   | 0.078778   | 0.078778   |   0.0 |  0.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.43952    | 0.43952    | 0.43952    |   0.0 |  0.79
Other   |            | 0.05953    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  430788 ave 430788 max 430788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430788
Ave neighs/atom = 107.697
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.691086446302, Press = -3.69452254283798
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -14936.065   -14936.065   -15067.782   -15067.782     254.8158     254.8158    67824.008    67824.008   -487.05445   -487.05445 
   12000   -14933.739   -14933.739   -15064.246   -15064.246    252.47477    252.47477    67846.408    67846.408   -272.37943   -272.37943 
Loop time of 55.5255 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.556 ns/day, 15.424 hours/ns, 18.010 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.118     | 55.118     | 55.118     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058961   | 0.058961   | 0.058961   |   0.0 |  0.11
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.30883    | 0.30883    | 0.30883    |   0.0 |  0.56
Other   |            | 0.03938    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  432248 ave 432248 max 432248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 432248
Ave neighs/atom = 108.062
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.80551896796, Press = -2.93345487906494
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14933.739   -14933.739   -15064.246   -15064.246    252.47477    252.47477    67846.408    67846.408   -272.37943   -272.37943 
   13000   -14933.525   -14933.525   -15066.298   -15066.298    256.85832    256.85832    67828.125    67828.125   -271.14364   -271.14364 
Loop time of 55.2002 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.565 ns/day, 15.333 hours/ns, 18.116 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.764     | 54.764     | 54.764     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098651   | 0.098651   | 0.098651   |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31773    | 0.31773    | 0.31773    |   0.0 |  0.58
Other   |            | 0.01938    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  431902 ave 431902 max 431902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 431902
Ave neighs/atom = 107.975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.741097234542, Press = -2.78314379713784
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14933.525   -14933.525   -15066.298   -15066.298    256.85832    256.85832    67828.125    67828.125   -271.14364   -271.14364 
   14000   -14934.451   -14934.451   -15066.818   -15066.818    256.07166    256.07166    67844.475    67844.475   -815.59262   -815.59262 
Loop time of 50.4881 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.711 ns/day, 14.024 hours/ns, 19.807 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.149     | 50.149     | 50.149     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038331   | 0.038331   | 0.038331   |   0.0 |  0.08
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.26144    | 0.26144    | 0.26144    |   0.0 |  0.52
Other   |            | 0.03937    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  431956 ave 431956 max 431956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 431956
Ave neighs/atom = 107.989
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.911333568242, Press = -3.49142276545163
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14934.451   -14934.451   -15066.818   -15066.818    256.07166    256.07166    67844.475    67844.475   -815.59262   -815.59262 
   15000   -14935.703   -14935.703   -15066.773   -15066.773    253.56428    253.56428    67856.257    67856.257   -1144.2995   -1144.2995 
Loop time of 49.6614 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.740 ns/day, 13.795 hours/ns, 20.136 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.323     | 49.323     | 49.323     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11921    | 0.11921    | 0.11921    |   0.0 |  0.24
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.19885    | 0.19885    | 0.19885    |   0.0 |  0.40
Other   |            | 0.01987    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  431644 ave 431644 max 431644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 431644
Ave neighs/atom = 107.911
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.890959496647, Press = -3.75003660312931
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -14935.703   -14935.703   -15066.773   -15066.773    253.56428    253.56428    67856.257    67856.257   -1144.2995   -1144.2995 
   16000   -14933.783   -14933.783   -15065.587   -15065.587    254.98422    254.98422    67835.014    67835.014   -475.02486   -475.02486 
Loop time of 51.01 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.694 ns/day, 14.169 hours/ns, 19.604 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.545     | 50.545     | 50.545     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098586   | 0.098586   | 0.098586   |   0.0 |  0.19
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3474     | 0.3474     | 0.3474     |   0.0 |  0.68
Other   |            | 0.0193     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  431434 ave 431434 max 431434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 431434
Ave neighs/atom = 107.859
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.840384919066, Press = -3.00132084584016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -14933.783   -14933.783   -15065.587   -15065.587    254.98422    254.98422    67835.014    67835.014   -475.02486   -475.02486 
   17000   -14935.919   -14935.919   -15064.402   -15064.402    248.55875    248.55875    67851.275    67851.275   -563.19343   -563.19343 
Loop time of 47.747 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.810 ns/day, 13.263 hours/ns, 20.944 timesteps/s
57.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.187     | 47.187     | 47.187     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13003    | 0.13003    | 0.13003    |   0.0 |  0.27
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37       | 0.37       | 0.37       |   0.0 |  0.77
Other   |            | 0.05989    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  432078 ave 432078 max 432078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 432078
Ave neighs/atom = 108.019
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.843887882739, Press = -2.46020246182336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -14935.919   -14935.919   -15064.402   -15064.402    248.55875    248.55875    67851.275    67851.275   -563.19343   -563.19343 
   18000   -14936.417   -14936.417   -15065.013   -15065.013    248.77818    248.77818    67817.645    67817.645    160.55314    160.55314 
Loop time of 49.396 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.749 ns/day, 13.721 hours/ns, 20.245 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49         | 49         | 49         |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058492   | 0.058492   | 0.058492   |   0.0 |  0.12
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31819    | 0.31819    | 0.31819    |   0.0 |  0.64
Other   |            | 0.01944    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  431770 ave 431770 max 431770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 431770
Ave neighs/atom = 107.942
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.966715126516, Press = -1.38927649791364
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -14936.417   -14936.417   -15065.013   -15065.013    248.77818    248.77818    67817.645    67817.645    160.55314    160.55314 
   19000   -14931.822   -14931.822   -15062.975   -15062.975    253.72488    253.72488    67867.891    67867.891   -686.79986   -686.79986 
Loop time of 47.2094 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.830 ns/day, 13.114 hours/ns, 21.182 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.929     | 46.929     | 46.929     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059672   | 0.059672   | 0.059672   |   0.0 |  0.13
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.20124    | 0.20124    | 0.20124    |   0.0 |  0.43
Other   |            | 0.0193     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  432312 ave 432312 max 432312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 432312
Ave neighs/atom = 108.078
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.978362986042, Press = -0.769016697467247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -14931.822   -14931.822   -15062.975   -15062.975    253.72488    253.72488    67867.891    67867.891   -686.79986   -686.79986 
   20000   -14934.446   -14934.446   -15065.032   -15065.032     252.6277     252.6277    67864.727    67864.727    -986.6723    -986.6723 
Loop time of 49.1542 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.758 ns/day, 13.654 hours/ns, 20.344 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.818     | 48.818     | 48.818     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038134   | 0.038134   | 0.038134   |   0.0 |  0.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27844    | 0.27844    | 0.27844    |   0.0 |  0.57
Other   |            | 0.01937    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  431126 ave 431126 max 431126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 431126
Ave neighs/atom = 107.781
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.032519694585, Press = -2.8726849277959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -14934.446   -14934.446   -15065.032   -15065.032     252.6277     252.6277    67864.727    67864.727    -986.6723    -986.6723 
   21000   -14936.898   -14936.898    -15068.29    -15068.29    254.18693    254.18693    67863.839    67863.839   -1526.5463   -1526.5463 
Loop time of 47.6545 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.813 ns/day, 13.237 hours/ns, 20.984 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.206     | 47.206     | 47.206     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058925   | 0.058925   | 0.058925   |   0.0 |  0.12
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36893    | 0.36893    | 0.36893    |   0.0 |  0.77
Other   |            | 0.02033    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  431452 ave 431452 max 431452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 431452
Ave neighs/atom = 107.863
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.038376971156, Press = -1.89866986820742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -14936.898   -14936.898    -15068.29    -15068.29    254.18693    254.18693    67863.839    67863.839   -1526.5463   -1526.5463 
   22000    -14932.93    -14932.93   -15063.764   -15063.764    253.10857    253.10857    67855.841    67855.841   -527.32041   -527.32041 
Loop time of 45.6514 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.893 ns/day, 12.681 hours/ns, 21.905 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.276     | 45.276     | 45.276     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03896    | 0.03896    | 0.03896    |   0.0 |  0.09
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.29756    | 0.29756    | 0.29756    |   0.0 |  0.65
Other   |            | 0.03923    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  430876 ave 430876 max 430876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430876
Ave neighs/atom = 107.719
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.979190105104, Press = -1.13510726749095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -14932.93    -14932.93   -15063.764   -15063.764    253.10857    253.10857    67855.841    67855.841   -527.32041   -527.32041 
   23000   -14937.376   -14937.376   -15065.435   -15065.435    247.73914    247.73914    67817.488    67817.488     96.19569     96.19569 
Loop time of 46.9793 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.839 ns/day, 13.050 hours/ns, 21.286 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.645     | 46.645     | 46.645     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07899    | 0.07899    | 0.07899    |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21622    | 0.21622    | 0.21622    |   0.0 |  0.46
Other   |            | 0.03934    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  431434 ave 431434 max 431434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 431434
Ave neighs/atom = 107.859
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.995086353652, Press = -1.7743920592856
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -14937.376   -14937.376   -15065.435   -15065.435    247.73914    247.73914    67817.488    67817.488     96.19569     96.19569 
   24000   -14932.101   -14932.101   -15066.267   -15066.267    259.55351    259.55351    67821.921    67821.921   -160.24319   -160.24319 
Loop time of 50.8016 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.701 ns/day, 14.112 hours/ns, 19.684 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.406     | 50.406     | 50.406     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1186     | 0.1186     | 0.1186     |   0.0 |  0.23
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.2381     | 0.2381     | 0.2381     |   0.0 |  0.47
Other   |            | 0.03926    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  432598 ave 432598 max 432598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 432598
Ave neighs/atom = 108.15
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.018446002438, Press = -1.40802123130329
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -14932.101   -14932.101   -15066.267   -15066.267    259.55351    259.55351    67821.921    67821.921   -160.24319   -160.24319 
   25000   -14934.808   -14934.808   -15062.931   -15062.931    247.86096    247.86096    67847.391    67847.391   -213.08895   -213.08895 
Loop time of 48.1298 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.795 ns/day, 13.369 hours/ns, 20.777 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.646     | 47.646     | 47.646     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098033   | 0.098033   | 0.098033   |   0.0 |  0.20
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.34654    | 0.34654    | 0.34654    |   0.0 |  0.72
Other   |            | 0.03959    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  432140 ave 432140 max 432140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 432140
Ave neighs/atom = 108.035
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.052221913347, Press = -0.907624301864449
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -14934.808   -14934.808   -15062.931   -15062.931    247.86096    247.86096    67847.391    67847.391   -213.08895   -213.08895 
   26000   -14935.346   -14935.346   -15066.107   -15066.107    252.96534    252.96534    67798.601    67798.601    423.81538    423.81538 
Loop time of 45.6352 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.893 ns/day, 12.676 hours/ns, 21.913 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.318     | 45.318     | 45.318     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039084   | 0.039084   | 0.039084   |   0.0 |  0.09
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.25847    | 0.25847    | 0.25847    |   0.0 |  0.57
Other   |            | 0.01944    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  432008 ave 432008 max 432008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 432008
Ave neighs/atom = 108.002
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
67824.0170307262

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0