# 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 3.5878697186708446*${_u_distance}
variable latticeconst_converted equal 3.5878697186708446*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.58786971867084
Lattice spacing in x,y,z = 3.58787 3.58787 3.58787
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.8787 35.8787 35.8787)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000469923 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_MetalGlass_PaduraruKenoufiBailey_2007_CuZr__MO_987541074959_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 46185.9620292588    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46185.9620292588/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 46185.9620292588/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 46185.9620292588/(1*1*${_u_distance})
variable      V0_metal equal 46185.9620292588/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 46185.9620292588*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 46185.9620292588 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 8.29999
  ghost atom cutoff = 8.29999
  binsize = 4.14999, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.29999
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13934.132   -13934.132   -14085.664   -14085.664       293.15       293.15    46185.962    46185.962    3504.3607    3504.3607 
    1000   -13766.663   -13766.663   -13920.015   -13920.015    296.67074    296.67074    47044.963    47044.963    -249.8407    -249.8407 
Loop time of 102.464 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.843 ns/day, 28.462 hours/ns, 9.760 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.98     | 101.98     | 101.98     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081625   | 0.081625   | 0.081625   |   0.0 |  0.08
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.33928    | 0.33928    | 0.33928    |   0.0 |  0.33
Other   |            | 0.06088    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  800000 ave 800000 max 800000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 800000
Ave neighs/atom = 200
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13766.663   -13766.663   -13920.015   -13920.015    296.67074    296.67074    47044.963    47044.963    -249.8407    -249.8407 
    2000   -13783.413   -13783.413    -13931.29    -13931.29    286.07657    286.07657     46971.62     46971.62    232.21347    232.21347 
Loop time of 102.139 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.846 ns/day, 28.372 hours/ns, 9.791 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.66     | 101.66     | 101.66     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09353    | 0.09353    | 0.09353    |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34953    | 0.34953    | 0.34953    |   0.0 |  0.34
Other   |            | 0.04008    |            |       |  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:  804406 ave 804406 max 804406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804406
Ave neighs/atom = 201.101
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13783.413   -13783.413    -13931.29    -13931.29    286.07657    286.07657     46971.62     46971.62    232.21347    232.21347 
    3000   -13772.137   -13772.137   -13922.634   -13922.634    291.14722    291.14722    47061.329    47061.329   -1123.2567   -1123.2567 
Loop time of 102.503 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.843 ns/day, 28.473 hours/ns, 9.756 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.16     | 102.16     | 102.16     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05195    | 0.05195    | 0.05195    |   0.0 |  0.05
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27413    | 0.27413    | 0.27413    |   0.0 |  0.27
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:  804374 ave 804374 max 804374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804374
Ave neighs/atom = 201.094
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13772.137   -13772.137   -13922.634   -13922.634    291.14722    291.14722    47061.329    47061.329   -1123.2567   -1123.2567 
    4000    -13782.01    -13782.01   -13932.324   -13932.324    290.79321    290.79321    46934.686    46934.686    1295.2248    1295.2248 
Loop time of 96.6471 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.894 ns/day, 26.846 hours/ns, 10.347 timesteps/s
51.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.218     | 96.218     | 96.218     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091476   | 0.091476   | 0.091476   |   0.0 |  0.09
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.27486    | 0.27486    | 0.27486    |   0.0 |  0.28
Other   |            | 0.06273    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  803938 ave 803938 max 803938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 803938
Ave neighs/atom = 200.984
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) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13782.01    -13782.01   -13932.324   -13932.324    290.79321    290.79321    46934.686    46934.686    1295.2248    1295.2248 
    5000    -13773.74    -13773.74   -13923.541   -13923.541    289.80064    289.80064    47043.579    47043.579   -772.09093   -772.09093 
Loop time of 103.007 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.839 ns/day, 28.613 hours/ns, 9.708 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.57     | 102.57     | 102.57     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15193    | 0.15193    | 0.15193    |   0.0 |  0.15
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.24578    | 0.24578    | 0.24578    |   0.0 |  0.24
Other   |            | 0.04056    |            |       |  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:  804690 ave 804690 max 804690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804690
Ave neighs/atom = 201.173
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 = 297.4914722963, Press = 277.948298149797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -13773.74    -13773.74   -13923.541   -13923.541    289.80064    289.80064    47043.579    47043.579   -772.09093   -772.09093 
    6000   -13780.217   -13780.217   -13931.963   -13931.963    293.56196    293.56196    46972.687    46972.687    177.87181    177.87181 
Loop time of 111.164 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.777 ns/day, 30.879 hours/ns, 8.996 timesteps/s
44.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.67     | 110.67     | 110.67     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11136    | 0.11136    | 0.11136    |   0.0 |  0.10
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.31777    | 0.31777    | 0.31777    |   0.0 |  0.29
Other   |            | 0.06041    |            |       |  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:  804094 ave 804094 max 804094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804094
Ave neighs/atom = 201.024
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 = 293.097596007001, Press = -0.886872859134459
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13780.217   -13780.217   -13931.963   -13931.963    293.56196    293.56196    46972.687    46972.687    177.87181    177.87181 
    7000   -13775.573   -13775.573   -13925.357   -13925.357    289.76751    289.76751    47004.212    47004.212    176.95696    176.95696 
Loop time of 115.239 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.750 ns/day, 32.011 hours/ns, 8.678 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.79     | 114.79     | 114.79     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15073    | 0.15073    | 0.15073    |   0.0 |  0.13
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.25609    | 0.25609    | 0.25609    |   0.0 |  0.22
Other   |            | 0.04017    |            |       |  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:  804510 ave 804510 max 804510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804510
Ave neighs/atom = 201.127
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 = 293.414124307104, Press = 17.3532253057818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13775.573   -13775.573   -13925.357   -13925.357    289.76751    289.76751    47004.212    47004.212    176.95696    176.95696 
    8000   -13775.804   -13775.804   -13929.861   -13929.861    298.03374    298.03374    47011.016    47011.016   -534.15756   -534.15756 
Loop time of 130.221 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.663 ns/day, 36.172 hours/ns, 7.679 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.66     | 129.66     | 129.66     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090973   | 0.090973   | 0.090973   |   0.0 |  0.07
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40711    | 0.40711    | 0.40711    |   0.0 |  0.31
Other   |            | 0.06045    |            |       |  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:  804316 ave 804316 max 804316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804316
Ave neighs/atom = 201.079
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 = 293.119108413001, Press = -12.5134644659749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13775.804   -13775.804   -13929.861   -13929.861    298.03374    298.03374    47011.016    47011.016   -534.15756   -534.15756 
    9000   -13776.638   -13776.638    -13930.32    -13930.32    297.30867    297.30867    46986.939    46986.939    101.47979    101.47979 
Loop time of 125.963 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.686 ns/day, 34.990 hours/ns, 7.939 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.47     | 125.47     | 125.47     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11081    | 0.11081    | 0.11081    |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31719    | 0.31719    | 0.31719    |   0.0 |  0.25
Other   |            | 0.06025    |            |       |  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:  804108 ave 804108 max 804108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804108
Ave neighs/atom = 201.027
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 = 293.326580681426, Press = 16.2369388991922
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13776.638   -13776.638    -13930.32    -13930.32    297.30867    297.30867    46986.939    46986.939    101.47979    101.47979 
   10000    -13776.85    -13776.85   -13927.688   -13927.688    291.80746    291.80746    47027.811    47027.811   -814.04688   -814.04688 
Loop time of 123.946 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.697 ns/day, 34.429 hours/ns, 8.068 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.36     | 123.36     | 123.36     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21108    | 0.21108    | 0.21108    |   0.0 |  0.17
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.35664    | 0.35664    | 0.35664    |   0.0 |  0.29
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:  804402 ave 804402 max 804402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804402
Ave neighs/atom = 201.101
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 = 293.317551573383, Press = -5.98093379390712
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -13776.85    -13776.85   -13927.688   -13927.688    291.80746    291.80746    47027.811    47027.811   -814.04688   -814.04688 
   11000   -13778.612   -13778.612   -13930.514   -13930.514    293.86509    293.86509    46947.277    46947.277    1127.8258    1127.8258 
Loop time of 125.387 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.689 ns/day, 34.830 hours/ns, 7.975 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.68     | 124.68     | 124.68     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13129    | 0.13129    | 0.13129    |   0.0 |  0.10
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.50023    | 0.50023    | 0.50023    |   0.0 |  0.40
Other   |            | 0.08033    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  803938 ave 803938 max 803938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 803938
Ave neighs/atom = 200.984
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 = 293.608977036291, Press = 6.86759258127173
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13778.612   -13778.612   -13930.514   -13930.514    293.86509    293.86509    46947.277    46947.277    1127.8258    1127.8258 
   12000   -13775.217   -13775.217   -13926.462   -13926.462    292.59456    292.59456    47034.131    47034.131   -812.36039   -812.36039 
Loop time of 123.67 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.699 ns/day, 34.353 hours/ns, 8.086 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.13     | 123.13     | 123.13     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050971   | 0.050971   | 0.050971   |   0.0 |  0.04
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.44709    | 0.44709    | 0.44709    |   0.0 |  0.36
Other   |            | 0.0405     |            |       |  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:  804622 ave 804622 max 804622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804622
Ave neighs/atom = 201.155
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 = 293.555915195205, Press = -0.56846079818122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13775.217   -13775.217   -13926.462   -13926.462    292.59456    292.59456    47034.131    47034.131   -812.36039   -812.36039 
   13000   -13775.722   -13775.722   -13927.585   -13927.585    293.78963    293.78963    46968.024    46968.024    874.76617    874.76617 
Loop time of 123.431 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.700 ns/day, 34.287 hours/ns, 8.102 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.92     | 122.92     | 122.92     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070428   | 0.070428   | 0.070428   |   0.0 |  0.06
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36764    | 0.36764    | 0.36764    |   0.0 |  0.30
Other   |            | 0.07033    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  804132 ave 804132 max 804132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804132
Ave neighs/atom = 201.033
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 = 293.29617648423, Press = 2.23000595950179
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13775.722   -13775.722   -13927.585   -13927.585    293.78963    293.78963    46968.024    46968.024    874.76617    874.76617 
   14000   -13779.753   -13779.753   -13931.455   -13931.455    293.47824    293.47824    47008.004    47008.004   -797.77764   -797.77764 
Loop time of 118.442 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.729 ns/day, 32.901 hours/ns, 8.443 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    | 117.93     | 117.93     | 117.93     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19211    | 0.19211    | 0.19211    |   0.0 |  0.16
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.29704    | 0.29704    | 0.29704    |   0.0 |  0.25
Other   |            | 0.02025    |            |       |  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:  804710 ave 804710 max 804710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804710
Ave neighs/atom = 201.178
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 = 293.230356666749, Press = -1.17796104124164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13779.753   -13779.753   -13931.455   -13931.455    293.47824    293.47824    47008.004    47008.004   -797.77764   -797.77764 
   15000   -13771.822   -13771.822   -13923.617   -13923.617    293.65739    293.65739     46997.42     46997.42    637.27655    637.27655 
Loop time of 119.118 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.725 ns/day, 33.088 hours/ns, 8.395 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.61     | 118.61     | 118.61     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071275   | 0.071275   | 0.071275   |   0.0 |  0.06
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39859    | 0.39859    | 0.39859    |   0.0 |  0.33
Other   |            | 0.04056    |            |       |  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:  804054 ave 804054 max 804054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804054
Ave neighs/atom = 201.013
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 = 293.282170114787, Press = 6.97602857067014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13771.822   -13771.822   -13923.617   -13923.617    293.65739    293.65739     46997.42     46997.42    637.27655    637.27655 
   16000   -13777.013   -13777.013   -13927.727   -13927.727    291.56577    291.56577    47039.096    47039.096   -1177.9718   -1177.9718 
Loop time of 117.767 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.734 ns/day, 32.713 hours/ns, 8.491 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.14     | 117.14     | 117.14     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090808   | 0.090808   | 0.090808   |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40701    | 0.40701    | 0.40701    |   0.0 |  0.35
Other   |            | 0.1305     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  804542 ave 804542 max 804542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804542
Ave neighs/atom = 201.136
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 = 293.412857252594, Press = -4.14472977267514
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13777.013   -13777.013   -13927.727   -13927.727    291.56577    291.56577    47039.096    47039.096   -1177.9718   -1177.9718 
   17000   -13780.982   -13780.982   -13931.905   -13931.905    291.97006    291.97006    46919.958    46919.958     1757.801     1757.801 
Loop time of 118.807 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.727 ns/day, 33.002 hours/ns, 8.417 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.18     | 118.18     | 118.18     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18168    | 0.18168    | 0.18168    |   0.0 |  0.15
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3774     | 0.3774     | 0.3774     |   0.0 |  0.32
Other   |            | 0.07064    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  803934 ave 803934 max 803934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 803934
Ave neighs/atom = 200.983
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 = 293.331631368456, Press = 1.74877594406681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13780.982   -13780.982   -13931.905   -13931.905    291.97006    291.97006    46919.958    46919.958     1757.801     1757.801 
   18000   -13775.649   -13775.649    -13929.99    -13929.99    298.58301    298.58301    47056.134    47056.134   -1893.7119   -1893.7119 
Loop time of 116.648 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.741 ns/day, 32.402 hours/ns, 8.573 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.16     | 116.16     | 116.16     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14594    | 0.14594    | 0.14594    |   0.0 |  0.13
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.3175     | 0.3175     | 0.3175     |   0.0 |  0.27
Other   |            | 0.02023    |            |       |  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:  805102 ave 805102 max 805102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805102
Ave neighs/atom = 201.275
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 = 293.20094219777, Press = 0.435646642331894
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13775.649   -13775.649    -13929.99    -13929.99    298.58301    298.58301    47056.134    47056.134   -1893.7119   -1893.7119 
   19000   -13779.885   -13779.885   -13930.639   -13930.639    291.64357    291.64357    46938.547    46938.547     1450.676     1450.676 
Loop time of 115.482 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.748 ns/day, 32.078 hours/ns, 8.659 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.99     | 114.99     | 114.99     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051401   | 0.051401   | 0.051401   |   0.0 |  0.04
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39813    | 0.39813    | 0.39813    |   0.0 |  0.34
Other   |            | 0.04071    |            |       |  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:  803686 ave 803686 max 803686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 803686
Ave neighs/atom = 200.922
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
46994.479731716

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0