# 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 3.589836478233337*${_u_distance}
variable latticeconst_converted equal 3.589836478233337*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.58983647823334
Lattice spacing in x,y,z = 3.58984 3.58984 3.58984
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.8984 35.8984 35.8984)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00047493 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 46261.956833336    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46261.956833336/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46261.956833336/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 46261.956833336/(1*1*${_u_distance})
variable      V0_metal equal 46261.956833336/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 46261.956833336*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 46261.956833336 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 = 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   -13937.283   -13937.283   -14068.139   -14068.139       253.15       253.15    46261.957    46261.957    3021.2603    3021.2603 
    1000    -13793.46    -13793.46   -13928.347   -13928.347    260.94776    260.94776    47025.462    47025.462   -771.35321   -771.35321 
Loop time of 77.409 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.116 ns/day, 21.503 hours/ns, 12.918 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.903     | 76.903     | 76.903     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092002   | 0.092002   | 0.092002   |   0.0 |  0.12
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.35349    | 0.35349    | 0.35349    |   0.0 |  0.46
Other   |            | 0.06041    |            |       |  0.08

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    -13793.46    -13793.46   -13928.347   -13928.347    260.94776    260.94776    47025.462    47025.462   -771.35321   -771.35321 
    2000   -13806.542   -13806.542   -13935.249   -13935.249     248.9939     248.9939    46969.671    46969.671   -149.67525   -149.67525 
Loop time of 78.9387 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.095 ns/day, 21.927 hours/ns, 12.668 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.426     | 78.426     | 78.426     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15067    | 0.15067    | 0.15067    |   0.0 |  0.19
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.32151    | 0.32151    | 0.32151    |   0.0 |  0.41
Other   |            | 0.04052    |            |       |  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:  610032 ave 610032 max 610032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610032
Ave neighs/atom = 152.508
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   -13806.542   -13806.542   -13935.249   -13935.249     248.9939     248.9939    46969.671    46969.671   -149.67525   -149.67525 
    3000   -13800.034   -13800.034   -13930.466   -13930.466    252.32993    252.32993    47011.442    47011.442   -682.76642   -682.76642 
Loop time of 79.8883 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.082 ns/day, 22.191 hours/ns, 12.517 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.433     | 79.433     | 79.433     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13072    | 0.13072    | 0.13072    |   0.0 |  0.16
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.30414    | 0.30414    | 0.30414    |   0.0 |  0.38
Other   |            | 0.02048    |            |       |  0.03

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:  610910 ave 610910 max 610910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610910
Ave neighs/atom = 152.727
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   -13800.034   -13800.034   -13930.466   -13930.466    252.32993    252.32993    47011.442    47011.442   -682.76642   -682.76642 
    4000   -13804.324   -13804.324   -13932.575   -13932.575    248.10908    248.10908    46933.104    46933.104    1179.9921    1179.9921 
Loop time of 90.0417 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.960 ns/day, 25.012 hours/ns, 11.106 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.468     | 89.468     | 89.468     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12246    | 0.12246    | 0.12246    |   0.0 |  0.14
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.37029    | 0.37029    | 0.37029    |   0.0 |  0.41
Other   |            | 0.08054    |            |       |  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:  609776 ave 609776 max 609776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609776
Ave neighs/atom = 152.444
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   -13804.324   -13804.324   -13932.575   -13932.575    248.10908    248.10908    46933.104    46933.104    1179.9921    1179.9921 
    5000   -13802.657   -13802.657   -13933.196   -13933.196    252.53759    252.53759    46960.781    46960.781    319.26538    319.26538 
Loop time of 93.6828 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.922 ns/day, 26.023 hours/ns, 10.674 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.058     | 93.058     | 93.058     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1303     | 0.1303     | 0.1303     |   0.0 |  0.14
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.45388    | 0.45388    | 0.45388    |   0.0 |  0.48
Other   |            | 0.04063    |            |       |  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:  612632 ave 612632 max 612632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 612632
Ave neighs/atom = 153.158
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 = 253.317922141771, Press = -476.258436946907
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   -13802.657   -13802.657   -13933.196   -13933.196    252.53759    252.53759    46960.781    46960.781    319.26538    319.26538 
    6000   -13802.249   -13802.249   -13933.302   -13933.302    253.53167    253.53167    46995.384    46995.384   -596.60219   -596.60219 
Loop time of 93.8344 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.921 ns/day, 26.065 hours/ns, 10.657 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.226     | 93.226     | 93.226     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12046    | 0.12046    | 0.12046    |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4479     | 0.4479     | 0.4479     |   0.0 |  0.48
Other   |            | 0.04044    |            |       |  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:  611478 ave 611478 max 611478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611478
Ave neighs/atom = 152.869
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 = 252.857500988017, Press = -17.3346856492998
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   -13802.249   -13802.249   -13933.302   -13933.302    253.53167    253.53167    46995.384    46995.384   -596.60219   -596.60219 
    7000   -13803.975   -13803.975   -13936.549   -13936.549    256.47394    256.47394    46948.321    46948.321    309.65801    309.65801 
Loop time of 92.4783 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.934 ns/day, 25.688 hours/ns, 10.813 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    | 91.832     | 91.832     | 91.832     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11723    | 0.11723    | 0.11723    |   0.0 |  0.13
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.4683     | 0.4683     | 0.4683     |   0.0 |  0.51
Other   |            | 0.06082    |            |       |  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:  609954 ave 609954 max 609954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609954
Ave neighs/atom = 152.488
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 = 253.066804627179, Press = -8.26264177959451
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   -13803.975   -13803.975   -13936.549   -13936.549    256.47394    256.47394    46948.321    46948.321    309.65801    309.65801 
    8000   -13800.534   -13800.534   -13932.566   -13932.566    255.42363    255.42363    46979.624    46979.624   -46.972876   -46.972876 
Loop time of 88.1189 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.980 ns/day, 24.477 hours/ns, 11.348 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.675     | 87.675     | 87.675     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10013    | 0.10013    | 0.10013    |   0.0 |  0.11
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.30349    | 0.30349    | 0.30349    |   0.0 |  0.34
Other   |            | 0.04046    |            |       |  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:  611562 ave 611562 max 611562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611562
Ave neighs/atom = 152.891
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 = 252.99956614348, Press = -18.7062357839229
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   -13800.534   -13800.534   -13932.566   -13932.566    255.42363    255.42363    46979.624    46979.624   -46.972876   -46.972876 
    9000   -13801.428   -13801.428   -13932.881   -13932.881    254.30497    254.30497    47026.673    47026.673   -1440.6397   -1440.6397 
Loop time of 88.686 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.974 ns/day, 24.635 hours/ns, 11.276 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.137     | 88.137     | 88.137     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090868   | 0.090868   | 0.090868   |   0.0 |  0.10
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41751    | 0.41751    | 0.41751    |   0.0 |  0.47
Other   |            | 0.04055    |            |       |  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:  611004 ave 611004 max 611004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611004
Ave neighs/atom = 152.751
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 = 253.022741216402, Press = -7.90492952352805
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   -13801.428   -13801.428   -13932.881   -13932.881    254.30497    254.30497    47026.673    47026.673   -1440.6397   -1440.6397 
   10000    -13804.07    -13804.07   -13932.693   -13932.693    248.83005    248.83005     46967.61     46967.61    168.82642    168.82642 
Loop time of 90.265 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.957 ns/day, 25.074 hours/ns, 11.078 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    | 89.605     | 89.605     | 89.605     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2311     | 0.2311     | 0.2311     |   0.0 |  0.26
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.38782    | 0.38782    | 0.38782    |   0.0 |  0.43
Other   |            | 0.04063    |            |       |  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:  609262 ave 609262 max 609262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609262
Ave neighs/atom = 152.315
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 = 253.425262196709, Press = 5.73505956386177
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    -13804.07    -13804.07   -13932.693   -13932.693    248.83005    248.83005     46967.61     46967.61    168.82642    168.82642 
   11000   -13804.235   -13804.235   -13936.348   -13936.348    255.58293    255.58293    46905.832    46905.832    1513.2745    1513.2745 
Loop time of 89.6625 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.964 ns/day, 24.906 hours/ns, 11.153 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.093     | 89.093     | 89.093     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07025    | 0.07025    | 0.07025    |   0.0 |  0.08
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.47807    | 0.47807    | 0.47807    |   0.0 |  0.53
Other   |            | 0.02068    |            |       |  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:  611140 ave 611140 max 611140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611140
Ave neighs/atom = 152.785
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 = 253.606774482368, Press = -4.30267637297865
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   -13804.235   -13804.235   -13936.348   -13936.348    255.58293    255.58293    46905.832    46905.832    1513.2745    1513.2745 
   12000   -13805.345   -13805.345   -13935.096   -13935.096    251.01184    251.01184    46963.394    46963.394   -16.664782   -16.664782 
Loop time of 90.3062 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.957 ns/day, 25.085 hours/ns, 11.073 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    | 89.658     | 89.658     | 89.658     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1302     | 0.1302     | 0.1302     |   0.0 |  0.14
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.47727    | 0.47727    | 0.47727    |   0.0 |  0.53
Other   |            | 0.04068    |            |       |  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:  613042 ave 613042 max 613042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 613042
Ave neighs/atom = 153.261
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 = 253.577760887331, Press = -7.42183810358892
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   -13805.345   -13805.345   -13935.096   -13935.096    251.01184    251.01184    46963.394    46963.394   -16.664782   -16.664782 
   13000   -13802.582   -13802.582   -13933.826   -13933.826    253.90116    253.90116     47011.91     47011.91   -1122.4686   -1122.4686 
Loop time of 86.3012 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.001 ns/day, 23.973 hours/ns, 11.587 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    | 85.619     | 85.619     | 85.619     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071025   | 0.071025   | 0.071025   |   0.0 |  0.08
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.57014    | 0.57014    | 0.57014    |   0.0 |  0.66
Other   |            | 0.04073    |            |       |  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:  611184 ave 611184 max 611184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611184
Ave neighs/atom = 152.796
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 = 253.315125755194, Press = -3.8603066909625
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   -13802.582   -13802.582   -13933.826   -13933.826    253.90116    253.90116     47011.91     47011.91   -1122.4686   -1122.4686 
   14000   -13805.466   -13805.466    -13932.84    -13932.84     246.4124     246.4124    46956.467    46956.467    486.64305    486.64305 
Loop time of 85.2788 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.013 ns/day, 23.689 hours/ns, 11.726 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.802     | 84.802     | 84.802     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12993    | 0.12993    | 0.12993    |   0.0 |  0.15
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30663    | 0.30663    | 0.30663    |   0.0 |  0.36
Other   |            | 0.04039    |            |       |  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:  609928 ave 609928 max 609928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609928
Ave neighs/atom = 152.482
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 = 253.28655033848, Press = 1.40756490852886
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   -13805.466   -13805.466    -13932.84    -13932.84     246.4124     246.4124    46956.467    46956.467    486.64305    486.64305 
   15000   -13802.176   -13802.176   -13933.976   -13933.976    254.97621    254.97621    46964.959    46964.959    200.33165    200.33165 
Loop time of 85.1169 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.015 ns/day, 23.644 hours/ns, 11.749 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    | 84.533     | 84.533     | 84.533     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12611    | 0.12611    | 0.12611    |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41769    | 0.41769    | 0.41769    |   0.0 |  0.49
Other   |            | 0.0404     |            |       |  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:  611502 ave 611502 max 611502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611502
Ave neighs/atom = 152.875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.302522088774, Press = -4.28928246163686
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   -13802.176   -13802.176   -13933.976   -13933.976    254.97621    254.97621    46964.959    46964.959    200.33165    200.33165 
   16000   -13808.944   -13808.944   -13937.513   -13937.513    248.72442    248.72442    46972.054    46972.054   -521.89509   -521.89509 
Loop time of 87.6842 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.985 ns/day, 24.357 hours/ns, 11.405 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.055     | 87.055     | 87.055     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12053    | 0.12053    | 0.12053    |   0.0 |  0.14
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.4381     | 0.4381     | 0.4381     |   0.0 |  0.50
Other   |            | 0.07077    |            |       |  0.08

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:  611264 ave 611264 max 611264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611264
Ave neighs/atom = 152.816
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 = 253.191903437267, Press = -2.46547704897222
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   -13808.944   -13808.944   -13937.513   -13937.513    248.72442    248.72442    46972.054    46972.054   -521.89509   -521.89509 
   17000   -13799.945   -13799.945    -13933.27    -13933.27    257.92571    257.92571    46936.219    46936.219    1153.3067    1153.3067 
Loop time of 84.6734 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.020 ns/day, 23.520 hours/ns, 11.810 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.055     | 84.055     | 84.055     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19075    | 0.19075    | 0.19075    |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36736    | 0.36736    | 0.36736    |   0.0 |  0.43
Other   |            | 0.06061    |            |       |  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:  610750 ave 610750 max 610750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610750
Ave neighs/atom = 152.688
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 = 253.116724979409, Press = -2.33619075084189
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   -13799.945   -13799.945    -13933.27    -13933.27    257.92571    257.92571    46936.219    46936.219    1153.3067    1153.3067 
   18000   -13799.437   -13799.437   -13931.584   -13931.584    255.64805    255.64805    46997.328    46997.328   -419.50096   -419.50096 
Loop time of 87.3998 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.989 ns/day, 24.278 hours/ns, 11.442 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.741     | 86.741     | 86.741     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10034    | 0.10034    | 0.10034    |   0.0 |  0.11
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.53808    | 0.53808    | 0.53808    |   0.0 |  0.62
Other   |            | 0.02055    |            |       |  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:  611926 ave 611926 max 611926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 611926
Ave neighs/atom = 152.982
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 = 253.1352290159, Press = -5.2422057724225
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   -13799.437   -13799.437   -13931.584   -13931.584    255.64805    255.64805    46997.328    46997.328   -419.50096   -419.50096 
   19000   -13799.852   -13799.852   -13932.062   -13932.062    255.76869    255.76869    47048.596    47048.596   -1926.0736   -1926.0736 
Loop time of 81.6419 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.058 ns/day, 22.678 hours/ns, 12.249 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.265     | 81.265     | 81.265     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079283   | 0.079283   | 0.079283   |   0.0 |  0.10
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.27725    | 0.27725    | 0.27725    |   0.0 |  0.34
Other   |            | 0.02042    |            |       |  0.03

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:  610588 ave 610588 max 610588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 610588
Ave neighs/atom = 152.647
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 = 253.216367621273, Press = 0.371122383759729
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   -13799.852   -13799.852   -13932.062   -13932.062    255.76869    255.76869    47048.596    47048.596   -1926.0736   -1926.0736 
   20000   -13804.514   -13804.514   -13937.101   -13937.101    256.49809    256.49809    46898.924    46898.924    1639.9289    1639.9289 
Loop time of 81.9552 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.054 ns/day, 22.765 hours/ns, 12.202 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.422     | 81.422     | 81.422     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16689    | 0.16689    | 0.16689    |   0.0 |  0.20
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32583    | 0.32583    | 0.32583    |   0.0 |  0.40
Other   |            | 0.04067    |            |       |  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:  609052 ave 609052 max 609052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 609052
Ave neighs/atom = 152.263
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
46973.5174621316

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0