# 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 = 0.000401974 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 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 = 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   -13954.808   -13954.808   -14085.664   -14085.664       253.15       253.15    46185.962    46185.962    3026.1876    3026.1876 
    1000   -13811.206   -13811.206   -13943.578   -13943.578    256.08304    256.08304    46833.332    46833.332    2372.1029    2372.1029 
Loop time of 101.2 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.854 ns/day, 28.111 hours/ns, 9.881 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    | 100.78     | 100.78     | 100.78     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091972   | 0.091972   | 0.091972   |   0.0 |  0.09
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.28508    | 0.28508    | 0.28508    |   0.0 |  0.28
Other   |            | 0.04117    |            |       |  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:  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   -13811.206   -13811.206   -13943.578   -13943.578    256.08304    256.08304    46833.332    46833.332    2372.1029    2372.1029 
    2000   -13824.785   -13824.785   -13951.673   -13951.673    245.47276    245.47276    46867.569    46867.569    121.74461    121.74461 
Loop time of 101.02 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.855 ns/day, 28.061 hours/ns, 9.899 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    | 100.57     | 100.57     | 100.57     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092506   | 0.092506   | 0.092506   |   0.0 |  0.09
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.3351     | 0.3351     | 0.3351     |   0.0 |  0.33
Other   |            | 0.02109    |            |       |  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:  805642 ave 805642 max 805642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805642
Ave neighs/atom = 201.411
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   -13824.785   -13824.785   -13951.673   -13951.673    245.47276    245.47276    46867.569    46867.569    121.74461    121.74461 
    3000   -13815.675   -13815.675   -13946.686   -13946.686     253.4489     253.4489    46861.378    46861.378     1106.265     1106.265 
Loop time of 101.277 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.853 ns/day, 28.133 hours/ns, 9.874 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    | 100.83     | 100.83     | 100.83     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10374    | 0.10374    | 0.10374    |   0.0 |  0.10
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.28608    | 0.28608    | 0.28608    |   0.0 |  0.28
Other   |            | 0.05383    |            |       |  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:  804588 ave 804588 max 804588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804588
Ave neighs/atom = 201.147
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   -13815.675   -13815.675   -13946.686   -13946.686     253.4489     253.4489    46861.378    46861.378     1106.265     1106.265 
    4000   -13823.942   -13823.942   -13951.929   -13951.929    247.60133    247.60133     46879.34     46879.34   -206.49162   -206.49162 
Loop time of 92.87 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.930 ns/day, 25.797 hours/ns, 10.768 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    | 92.491     | 92.491     | 92.491     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10232    | 0.10232    | 0.10232    |   0.0 |  0.11
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.25576    | 0.25576    | 0.25576    |   0.0 |  0.28
Other   |            | 0.0209     |            |       |  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:  804826 ave 804826 max 804826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804826
Ave neighs/atom = 201.207
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   -13823.942   -13823.942   -13951.929   -13951.929    247.60133    247.60133     46879.34     46879.34   -206.49162   -206.49162 
    5000   -13817.229   -13817.229   -13949.655   -13949.655    256.18687    256.18687    46897.763    46897.763   -310.64286   -310.64286 
Loop time of 99.5696 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.868 ns/day, 27.658 hours/ns, 10.043 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.072     | 99.072     | 99.072     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10215    | 0.10215    | 0.10215    |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33465    | 0.33465    | 0.33465    |   0.0 |  0.34
Other   |            | 0.06112    |            |       |  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:  804432 ave 804432 max 804432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804432
Ave neighs/atom = 201.108
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 = 256.099603259409, Press = -148.768044991401
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   -13817.229   -13817.229   -13949.655   -13949.655    256.18687    256.18687    46897.763    46897.763   -310.64286   -310.64286 
    6000   -13821.844   -13821.844   -13951.864   -13951.864    251.53402    251.53402    46890.771    46890.771   -489.73098   -489.73098 
Loop time of 106.612 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.810 ns/day, 29.614 hours/ns, 9.380 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.13     | 106.13     | 106.13     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092042   | 0.092042   | 0.092042   |   0.0 |  0.09
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.36817    | 0.36817    | 0.36817    |   0.0 |  0.35
Other   |            | 0.0207     |            |       |  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:  804284 ave 804284 max 804284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804284
Ave neighs/atom = 201.071
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 = 252.99894807235, Press = -18.6379240971367
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   -13821.844   -13821.844   -13951.864   -13951.864    251.53402    251.53402    46890.771    46890.771   -489.73098   -489.73098 
    7000   -13819.012   -13819.012   -13951.034   -13951.034     255.4058     255.4058    46896.992    46896.992   -470.52503   -470.52503 
Loop time of 113.928 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.758 ns/day, 31.647 hours/ns, 8.777 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    | 113.53     | 113.53     | 113.53     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.122      | 0.122      | 0.122      |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.25721    | 0.25721    | 0.25721    |   0.0 |  0.23
Other   |            | 0.02122    |            |       |  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:  804410 ave 804410 max 804410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804410
Ave neighs/atom = 201.102
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 = 253.366915238978, Press = -6.56531431740366
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   -13819.012   -13819.012   -13951.034   -13951.034     255.4058     255.4058    46896.992    46896.992   -470.52503   -470.52503 
    8000   -13818.838   -13818.838   -13949.209   -13949.209    252.21164    252.21164    46915.874    46915.874   -858.18211   -858.18211 
Loop time of 129.77 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.666 ns/day, 36.047 hours/ns, 7.706 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.14     | 129.14     | 129.14     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11175    | 0.11175    | 0.11175    |   0.0 |  0.09
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.46066    | 0.46066    | 0.46066    |   0.0 |  0.35
Other   |            | 0.06082    |            |       |  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:  804278 ave 804278 max 804278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804278
Ave neighs/atom = 201.07
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 = 253.158040350625, Press = -3.05695683042027
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   -13818.838   -13818.838   -13949.209   -13949.209    252.21164    252.21164    46915.874    46915.874   -858.18211   -858.18211 
    9000    -13823.11    -13823.11    -13951.99    -13951.99    249.32813    249.32813      46894.7      46894.7   -645.99259   -645.99259 
Loop time of 125.59 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.688 ns/day, 34.886 hours/ns, 7.962 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.83     | 124.83     | 124.83     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17223    | 0.17223    | 0.17223    |   0.0 |  0.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.48638    | 0.48638    | 0.48638    |   0.0 |  0.39
Other   |            | 0.1009     |            |       |  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:  804268 ave 804268 max 804268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804268
Ave neighs/atom = 201.067
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 = 253.24344883662, Press = 5.71221413846285
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    -13823.11    -13823.11    -13951.99    -13951.99    249.32813    249.32813      46894.7      46894.7   -645.99259   -645.99259 
   10000   -13817.865   -13817.865   -13949.191   -13949.191     254.0595     254.0595    46862.217    46862.217    785.14196    785.14196 
Loop time of 125.285 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.690 ns/day, 34.801 hours/ns, 7.982 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    | 124.68     | 124.68     | 124.68     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11151    | 0.11151    | 0.11151    |   0.0 |  0.09
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.4546     | 0.4546     | 0.4546     |   0.0 |  0.36
Other   |            | 0.04094    |            |       |  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:  804466 ave 804466 max 804466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804466
Ave neighs/atom = 201.117
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 = 253.078792053293, Press = 11.4613054290761
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   -13817.865   -13817.865   -13949.191   -13949.191     254.0595     254.0595    46862.217    46862.217    785.14196    785.14196 
   11000   -13823.973   -13823.973   -13953.223   -13953.223    250.04174    250.04174    46836.541    46836.541    924.32601    924.32601 
Loop time of 123.476 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.700 ns/day, 34.299 hours/ns, 8.099 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    | 122.81     | 122.81     | 122.81     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15202    | 0.15202    | 0.15202    |   0.0 |  0.12
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39177    | 0.39177    | 0.39177    |   0.0 |  0.32
Other   |            | 0.1208     |            |       |  0.10

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:  804770 ave 804770 max 804770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804770
Ave neighs/atom = 201.192
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 = 252.972131140341, Press = 1.77370781890288
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   -13823.973   -13823.973   -13953.223   -13953.223    250.04174    250.04174    46836.541    46836.541    924.32601    924.32601 
   12000   -13821.452   -13821.452   -13950.252   -13950.252    249.17216    249.17216    46849.952    46849.952    949.38113    949.38113 
Loop time of 124.396 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.695 ns/day, 34.554 hours/ns, 8.039 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    | 123.91     | 123.91     | 123.91     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13151    | 0.13151    | 0.13151    |   0.0 |  0.11
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31906    | 0.31906    | 0.31906    |   0.0 |  0.26
Other   |            | 0.03067    |            |       |  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:  804944 ave 804944 max 804944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804944
Ave neighs/atom = 201.236
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 = 253.003121149527, Press = -4.73667426992482
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   -13821.452   -13821.452   -13950.252   -13950.252    249.17216    249.17216    46849.952    46849.952    949.38113    949.38113 
   13000   -13819.007   -13819.007    -13952.42    -13952.42    258.09625    258.09625    46902.091    46902.091   -779.49156   -779.49156 
Loop time of 123.284 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.701 ns/day, 34.246 hours/ns, 8.111 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.72     | 122.72     | 122.72     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092013   | 0.092013   | 0.092013   |   0.0 |  0.07
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.41272    | 0.41272    | 0.41272    |   0.0 |  0.33
Other   |            | 0.06079    |            |       |  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:  804720 ave 804720 max 804720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804720
Ave neighs/atom = 201.18
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 = 252.851468999746, Press = -2.2257803380719
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   -13819.007   -13819.007    -13952.42    -13952.42    258.09625    258.09625    46902.091    46902.091   -779.49156   -779.49156 
   14000   -13820.838   -13820.838   -13951.346   -13951.346    252.47697    252.47697    46913.764    46913.764   -1073.4307   -1073.4307 
Loop time of 118.595 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.729 ns/day, 32.943 hours/ns, 8.432 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118        | 118        | 118        |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16757    | 0.16757    | 0.16757    |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38744    | 0.38744    | 0.38744    |   0.0 |  0.33
Other   |            | 0.04071    |            |       |  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:  804362 ave 804362 max 804362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804362
Ave neighs/atom = 201.09
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 = 252.768217240359, Press = -0.649430350139962
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   -13820.838   -13820.838   -13951.346   -13951.346    252.47697    252.47697    46913.764    46913.764   -1073.4307   -1073.4307 
   15000   -13818.637   -13818.637   -13949.684   -13949.684    253.51993    253.51993    46946.118    46946.118   -1777.9763   -1777.9763 
Loop time of 119.736 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.722 ns/day, 33.260 hours/ns, 8.352 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.19     | 119.19     | 119.19     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15204    | 0.15204    | 0.15204    |   0.0 |  0.13
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.37247    | 0.37247    | 0.37247    |   0.0 |  0.31
Other   |            | 0.02093    |            |       |  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:  804128 ave 804128 max 804128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804128
Ave neighs/atom = 201.032
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 = 252.745665161829, Press = 4.59345150223765
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   -13818.637   -13818.637   -13949.684   -13949.684    253.51993    253.51993    46946.118    46946.118   -1777.9763   -1777.9763 
   16000   -13822.433   -13822.433   -13952.302   -13952.302    251.24021    251.24021    46872.988    46872.988    -2.223996    -2.223996 
Loop time of 119.628 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.722 ns/day, 33.230 hours/ns, 8.359 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    | 119.04     | 119.04     | 119.04     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11146    | 0.11146    | 0.11146    |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43626    | 0.43626    | 0.43626    |   0.0 |  0.36
Other   |            | 0.04146    |            |       |  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:  803980 ave 803980 max 803980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 803980
Ave neighs/atom = 200.995
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 = 252.700588772988, Press = 3.66534042778081
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   -13822.433   -13822.433   -13952.302   -13952.302    251.24021    251.24021    46872.988    46872.988    -2.223996    -2.223996 
   17000   -13819.034   -13819.034   -13950.501   -13950.501    254.33276    254.33276    46837.551    46837.551    1312.3837    1312.3837 
Loop time of 118.275 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.731 ns/day, 32.854 hours/ns, 8.455 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.74     | 117.74     | 117.74     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15195    | 0.15195    | 0.15195    |   0.0 |  0.13
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35756    | 0.35756    | 0.35756    |   0.0 |  0.30
Other   |            | 0.02077    |            |       |  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:  804550 ave 804550 max 804550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804550
Ave neighs/atom = 201.137
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 = 252.759367952359, Press = 0.846850263321766
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   -13819.034   -13819.034   -13950.501   -13950.501    254.33276    254.33276    46837.551    46837.551    1312.3837    1312.3837 
   18000   -13819.977   -13819.977    -13951.26    -13951.26    253.97667    253.97667     46857.61     46857.61    597.80054    597.80054 
Loop time of 117.087 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.738 ns/day, 32.524 hours/ns, 8.541 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.52     | 116.52     | 116.52     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13117    | 0.13117    | 0.13117    |   0.0 |  0.11
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41747    | 0.41747    | 0.41747    |   0.0 |  0.36
Other   |            | 0.0205     |            |       |  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:  804876 ave 804876 max 804876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804876
Ave neighs/atom = 201.219
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 = 252.786579616913, Press = 0.52070535259181
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   -13819.977   -13819.977    -13951.26    -13951.26    253.97667    253.97667     46857.61     46857.61    597.80054    597.80054 
   19000    -13820.91    -13820.91   -13951.127   -13951.127    251.91424    251.91424    46852.014    46852.014    738.62414    738.62414 
Loop time of 115.116 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.751 ns/day, 31.977 hours/ns, 8.687 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.5      | 114.5      | 114.5      |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20336    | 0.20336    | 0.20336    |   0.0 |  0.18
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.33692    | 0.33692    | 0.33692    |   0.0 |  0.29
Other   |            | 0.07897    |            |       |  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:  804984 ave 804984 max 804984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804984
Ave neighs/atom = 201.246
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 = 252.845896612075, Press = -0.373353526226583
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 
   19000    -13820.91    -13820.91   -13951.127   -13951.127    251.91424    251.91424    46852.014    46852.014    738.62414    738.62414 
   20000   -13816.287   -13816.287   -13949.503   -13949.503    257.71587    257.71587    46843.722    46843.722    1364.6021    1364.6021 
Loop time of 104.367 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.828 ns/day, 28.991 hours/ns, 9.582 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.82     | 103.82     | 103.82     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15191    | 0.15191    | 0.15191    |   0.0 |  0.15
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35784    | 0.35784    | 0.35784    |   0.0 |  0.34
Other   |            | 0.04099    |            |       |  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:  804944 ave 804944 max 804944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804944
Ave neighs/atom = 201.236
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 = 252.832553641198, Press = -1.26230513652437
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 
   20000   -13816.287   -13816.287   -13949.503   -13949.503    257.71587    257.71587    46843.722    46843.722    1364.6021    1364.6021 
   21000   -13820.415   -13820.415   -13953.024   -13953.024    256.54019    256.54019    46825.207    46825.207    1359.5008    1359.5008 
Loop time of 97.5782 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.885 ns/day, 27.105 hours/ns, 10.248 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.109     | 97.109     | 97.109     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091689   | 0.091689   | 0.091689   |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35707    | 0.35707    | 0.35707    |   0.0 |  0.37
Other   |            | 0.02067    |            |       |  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:  804910 ave 804910 max 804910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804910
Ave neighs/atom = 201.227
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 = 252.937957710873, Press = -3.47310270274988
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 
   21000   -13820.415   -13820.415   -13953.024   -13953.024    256.54019    256.54019    46825.207    46825.207    1359.5008    1359.5008 
   22000     -13822.7     -13822.7   -13953.196   -13953.196    252.45364    252.45364    46883.989    46883.989   -434.30643   -434.30643 
Loop time of 105.879 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.816 ns/day, 29.411 hours/ns, 9.445 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.5      | 105.5      | 105.5      |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051246   | 0.051246   | 0.051246   |   0.0 |  0.05
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30903    | 0.30903    | 0.30903    |   0.0 |  0.29
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:  805048 ave 805048 max 805048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 805048
Ave neighs/atom = 201.262
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 = 252.941258342245, Press = -2.57607027426922
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 
   22000     -13822.7     -13822.7   -13953.196   -13953.196    252.45364    252.45364    46883.989    46883.989   -434.30643   -434.30643 
   23000   -13820.892   -13820.892   -13950.625   -13950.625     250.9773     250.9773    46894.248    46894.248   -402.88975   -402.88975 
Loop time of 107.732 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.802 ns/day, 29.926 hours/ns, 9.282 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.19     | 107.19     | 107.19     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15105    | 0.15105    | 0.15105    |   0.0 |  0.14
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.35542    | 0.35542    | 0.35542    |   0.0 |  0.33
Other   |            | 0.04045    |            |       |  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:  804342 ave 804342 max 804342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804342
Ave neighs/atom = 201.085
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 = 252.982212634074, Press = -1.47531887610819
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 
   23000   -13820.892   -13820.892   -13950.625   -13950.625     250.9773     250.9773    46894.248    46894.248   -402.88975   -402.88975 
   24000   -13814.677   -13814.677   -13949.473   -13949.473    260.77043    260.77043     46909.15     46909.15     -636.196     -636.196 
Loop time of 104.395 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.828 ns/day, 28.999 hours/ns, 9.579 timesteps/s
47.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.95     | 103.95     | 103.95     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071899   | 0.071899   | 0.071899   |   0.0 |  0.07
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35634    | 0.35634    | 0.35634    |   0.0 |  0.34
Other   |            | 0.02058    |            |       |  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:  804340 ave 804340 max 804340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804340
Ave neighs/atom = 201.085
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 = 253.024976458877, Press = -0.44239751210236
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 
   24000   -13814.677   -13814.677   -13949.473   -13949.473    260.77043    260.77043     46909.15     46909.15     -636.196     -636.196 
   25000   -13820.524   -13820.524   -13950.195   -13950.195    250.85808    250.85808    46906.017    46906.017   -706.02485   -706.02485 
Loop time of 101.895 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.848 ns/day, 28.304 hours/ns, 9.814 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.32     | 101.32     | 101.32     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14105    | 0.14105    | 0.14105    |   0.0 |  0.14
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.37714    | 0.37714    | 0.37714    |   0.0 |  0.37
Other   |            | 0.06056    |            |       |  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:  804378 ave 804378 max 804378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804378
Ave neighs/atom = 201.095
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 = 253.119980904253, Press = -2.10679192235969
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 
   25000   -13820.524   -13820.524   -13950.195   -13950.195    250.85808    250.85808    46906.017    46906.017   -706.02485   -706.02485 
   26000   -13819.144   -13819.144   -13948.762   -13948.762    250.75649    250.75649    46939.655    46939.655   -1516.5519   -1516.5519 
Loop time of 99.0467 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.872 ns/day, 27.513 hours/ns, 10.096 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    | 98.578     | 98.578     | 98.578     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1115     | 0.1115     | 0.1115     |   0.0 |  0.11
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33659    | 0.33659    | 0.33659    |   0.0 |  0.34
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:  804238 ave 804238 max 804238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 804238
Ave neighs/atom = 201.06
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
46879.3936922818

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0