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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.935544818639755*${_u_distance}
variable latticeconst_converted equal 4.935544818639755*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.93554481863976
Lattice spacing in x,y,z = 4.93554 4.93554 4.93554
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.3554 49.3554 49.3554)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000416994 secs

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Pb__MO_370271093517_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979)
pair_coeff    * * Pb
mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 120227.910676901    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 120227.910676901/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 120227.910676901/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 120227.910676901/(1*1*${_u_distance})
variable      V0_metal equal 120227.910676901/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 120227.910676901*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 120227.910676901 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 = 14.1002
  ghost atom cutoff = 14.1002
  binsize = 7.0501, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 14.1002
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.436 | 9.436 | 9.436 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8009.5842   -8009.5842   -8140.4403   -8140.4403       253.15       253.15    120227.91    120227.91    1162.5251    1162.5251 
    1000   -7863.0304   -7863.0304    -7994.589    -7994.589    254.50908    254.50908    121786.41    121786.41    636.73635    636.73635 
Loop time of 59.0249 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.464 ns/day, 16.396 hours/ns, 16.942 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.534     | 58.534     | 58.534     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11482    | 0.11482    | 0.11482    |   0.0 |  0.19
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.31425    | 0.31425    | 0.31425    |   0.0 |  0.53
Other   |            | 0.06212    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.52e+06 ave 1.52e+06 max 1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 380
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7863.0304   -7863.0304    -7994.589    -7994.589    254.50908    254.50908    121786.41    121786.41    636.73635    636.73635 
    2000   -7886.4576   -7886.4576   -8011.0007   -8011.0007    240.93706    240.93706       121788       121788    1.7614565    1.7614565 
Loop time of 56.3389 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.534 ns/day, 15.650 hours/ns, 17.750 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.878     | 55.878     | 55.878     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16511    | 0.16511    | 0.16511    |   0.0 |  0.29
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.27384    | 0.27384    | 0.27384    |   0.0 |  0.49
Other   |            | 0.0222     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50738e+06 ave 1.50738e+06 max 1.50738e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507382
Ave neighs/atom = 376.846
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7886.4576   -7886.4576   -8011.0007   -8011.0007    240.93706    240.93706       121788       121788    1.7614565    1.7614565 
    3000   -7871.3112   -7871.3112   -8007.1973   -8007.1973    262.88089    262.88089    121984.55    121984.55   -439.01277   -439.01277 
Loop time of 55.0802 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.569 ns/day, 15.300 hours/ns, 18.155 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.61      | 54.61      | 54.61      |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084922   | 0.084922   | 0.084922   |   0.0 |  0.15
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.31349    | 0.31349    | 0.31349    |   0.0 |  0.57
Other   |            | 0.07227    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5077e+06 ave 1.5077e+06 max 1.5077e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507698
Ave neighs/atom = 376.925
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7871.3112   -7871.3112   -8007.1973   -8007.1973    262.88089    262.88089    121984.55    121984.55   -439.01277   -439.01277 
    4000   -7876.9874   -7876.9874   -8005.3708   -8005.3708    248.36635    248.36635    121837.46    121837.46     82.24386     82.24386 
Loop time of 52.3739 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.650 ns/day, 14.548 hours/ns, 19.093 timesteps/s
56.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.912     | 51.912     | 51.912     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12465    | 0.12465    | 0.12465    |   0.0 |  0.24
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.31583    | 0.31583    | 0.31583    |   0.0 |  0.60
Other   |            | 0.02173    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50645e+06 ave 1.50645e+06 max 1.50645e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506448
Ave neighs/atom = 376.612
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) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7876.9874   -7876.9874   -8005.3708   -8005.3708    248.36635    248.36635    121837.46    121837.46     82.24386     82.24386 
    5000   -7874.3005   -7874.3005   -8008.2034   -8008.2034    259.04426    259.04426    121860.35    121860.35   -52.378781   -52.378781 
Loop time of 55.8542 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.547 ns/day, 15.515 hours/ns, 17.904 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.435     | 55.435     | 55.435     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10441    | 0.10441    | 0.10441    |   0.0 |  0.19
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.29278    | 0.29278    | 0.29278    |   0.0 |  0.52
Other   |            | 0.0222     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50753e+06 ave 1.50753e+06 max 1.50753e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507530
Ave neighs/atom = 376.882
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 = 256.317878814907, Press = 43.4328852691207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7874.3005   -7874.3005   -8008.2034   -8008.2034    259.04426    259.04426    121860.35    121860.35   -52.378781   -52.378781 
    6000   -7878.3325   -7878.3325   -8006.4594   -8006.4594    247.87007    247.87007     121845.7     121845.7   -13.340763   -13.340763 
Loop time of 51.9581 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.663 ns/day, 14.433 hours/ns, 19.246 timesteps/s
57.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.495     | 51.495     | 51.495     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14398    | 0.14398    | 0.14398    |   0.0 |  0.28
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.29749    | 0.29749    | 0.29749    |   0.0 |  0.57
Other   |            | 0.02179    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50732e+06 ave 1.50732e+06 max 1.50732e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507320
Ave neighs/atom = 376.83
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 = 252.76023786877, Press = 12.9204143588608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7878.3325   -7878.3325   -8006.4594   -8006.4594    247.87007    247.87007     121845.7     121845.7   -13.340763   -13.340763 
    7000    -7879.717    -7879.717   -8006.6651   -8006.6651    245.58968    245.58968    121940.84    121940.84   -352.97374   -352.97374 
Loop time of 55.7773 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.549 ns/day, 15.494 hours/ns, 17.928 timesteps/s
53.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.311     | 55.311     | 55.311     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18463    | 0.18463    | 0.18463    |   0.0 |  0.33
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.25848    | 0.25848    | 0.25848    |   0.0 |  0.46
Other   |            | 0.02309    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50737e+06 ave 1.50737e+06 max 1.50737e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507370
Ave neighs/atom = 376.842
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 = 253.263272222341, Press = -2.06268585726842
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -7879.717    -7879.717   -8006.6651   -8006.6651    245.58968    245.58968    121940.84    121940.84   -352.97374   -352.97374 
    8000   -7876.1746   -7876.1746   -8006.8014   -8006.8014    252.70641    252.70641    121871.13    121871.13   -68.907643   -68.907643 
Loop time of 49.5869 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.742 ns/day, 13.774 hours/ns, 20.167 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.149     | 49.149     | 49.149     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13504    | 0.13504    | 0.13504    |   0.0 |  0.27
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.2621     | 0.2621     | 0.2621     |   0.0 |  0.53
Other   |            | 0.04104    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50697e+06 ave 1.50697e+06 max 1.50697e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506968
Ave neighs/atom = 376.742
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 = 253.255725597008, Press = -1.23527818966623
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7876.1746   -7876.1746   -8006.8014   -8006.8014    252.70641    252.70641    121871.13    121871.13   -68.907643   -68.907643 
    9000   -7875.8848   -7875.8848   -8005.3805   -8005.3805    250.51818    250.51818     121676.3     121676.3    635.38185    635.38185 
Loop time of 53.9822 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.601 ns/day, 14.995 hours/ns, 18.525 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.526     | 53.526     | 53.526     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11487    | 0.11487    | 0.11487    |   0.0 |  0.21
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.29891    | 0.29891    | 0.29891    |   0.0 |  0.55
Other   |            | 0.04225    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50715e+06 ave 1.50715e+06 max 1.50715e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507148
Ave neighs/atom = 376.787
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.18070696431, Press = -0.218682664187947
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7875.8848   -7875.8848   -8005.3805   -8005.3805    250.51818    250.51818     121676.3     121676.3    635.38185    635.38185 
   10000   -7872.9029   -7872.9029   -8006.4402   -8006.4402    258.33701    258.33701    121868.74    121868.74   -31.997294   -31.997294 
Loop time of 55.5195 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.556 ns/day, 15.422 hours/ns, 18.012 timesteps/s
53.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.005     | 55.005     | 55.005     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12457    | 0.12457    | 0.12457    |   0.0 |  0.22
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.30796    | 0.30796    | 0.30796    |   0.0 |  0.55
Other   |            | 0.08218    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50807e+06 ave 1.50807e+06 max 1.50807e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1508072
Ave neighs/atom = 377.018
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 = 253.329379607374, Press = 4.65612349601453
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7872.9029   -7872.9029   -8006.4402   -8006.4402    258.33701    258.33701    121868.74    121868.74   -31.997294   -31.997294 
   11000   -7876.3089   -7876.3089   -8008.0217   -8008.0217    254.80738    254.80738    121933.74    121933.74   -318.46079   -318.46079 
Loop time of 47.7865 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.808 ns/day, 13.274 hours/ns, 20.926 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.422     | 47.422     | 47.422     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10441    | 0.10441    | 0.10441    |   0.0 |  0.22
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.21782    | 0.21782    | 0.21782    |   0.0 |  0.46
Other   |            | 0.04186    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50731e+06 ave 1.50731e+06 max 1.50731e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507312
Ave neighs/atom = 376.828
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 = 253.478832292125, Press = -0.14023277797718
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7876.3089   -7876.3089   -8008.0217   -8008.0217    254.80738    254.80738    121933.74    121933.74   -318.46079   -318.46079 
   12000   -7872.6456   -7872.6456   -8003.4635   -8003.4635    253.07606    253.07606    121902.88    121902.88   -62.527301   -62.527301 
Loop time of 48.1469 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.795 ns/day, 13.374 hours/ns, 20.770 timesteps/s
62.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.6       | 47.6       | 47.6       |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18484    | 0.18484    | 0.18484    |   0.0 |  0.38
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.30008    | 0.30008    | 0.30008    |   0.0 |  0.62
Other   |            | 0.06237    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50681e+06 ave 1.50681e+06 max 1.50681e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506810
Ave neighs/atom = 376.702
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 = 253.598824891339, Press = 0.249697612549253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7872.6456   -7872.6456   -8003.4635   -8003.4635    253.07606    253.07606    121902.88    121902.88   -62.527301   -62.527301 
   13000   -7876.9279   -7876.9279   -8006.8556   -8006.8556    251.35399    251.35399    121800.71    121800.71    169.79351    169.79351 
Loop time of 39.7775 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.172 ns/day, 11.049 hours/ns, 25.140 timesteps/s
74.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.477     | 39.477     | 39.477     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084185   | 0.084185   | 0.084185   |   0.0 |  0.21
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.19387    | 0.19387    | 0.19387    |   0.0 |  0.49
Other   |            | 0.02224    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50704e+06 ave 1.50704e+06 max 1.50704e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507036
Ave neighs/atom = 376.759
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 = 253.686805381439, Press = 0.572517693990845
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7876.9279   -7876.9279   -8006.8556   -8006.8556    251.35399    251.35399    121800.71    121800.71    169.79351    169.79351 
   14000   -7874.6724   -7874.6724   -8005.7209   -8005.7209    253.52221    253.52221    121851.08    121851.08    42.088759    42.088759 
Loop time of 36.8219 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.346 ns/day, 10.228 hours/ns, 27.158 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.553     | 36.553     | 36.553     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077193   | 0.077193   | 0.077193   |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.16959    | 0.16959    | 0.16959    |   0.0 |  0.46
Other   |            | 0.02184    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50764e+06 ave 1.50764e+06 max 1.50764e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507644
Ave neighs/atom = 376.911
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.652203755791, Press = -0.122291002479919
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7874.6724   -7874.6724   -8005.7209   -8005.7209    253.52221    253.52221    121851.08    121851.08    42.088759    42.088759 
   15000   -7877.2785   -7877.2785   -8006.2662   -8006.2662    249.53544    249.53544    121850.31    121850.31     2.597313     2.597313 
Loop time of 37.1801 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.324 ns/day, 10.328 hours/ns, 26.896 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.836     | 36.836     | 36.836     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10455    | 0.10455    | 0.10455    |   0.0 |  0.28
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.21738    | 0.21738    | 0.21738    |   0.0 |  0.58
Other   |            | 0.02197    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50747e+06 ave 1.50747e+06 max 1.50747e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507474
Ave neighs/atom = 376.868
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 = 253.619641825024, Press = 1.35959673891825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7877.2785   -7877.2785   -8006.2662   -8006.2662    249.53544    249.53544    121850.31    121850.31     2.597313     2.597313 
   16000   -7875.8644   -7875.8644    -8006.546    -8006.546    252.81246    252.81246    121988.48    121988.48   -462.96963   -462.96963 
Loop time of 34.7887 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.484 ns/day, 9.664 hours/ns, 28.745 timesteps/s
86.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.524     | 34.524     | 34.524     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084298   | 0.084298   | 0.084298   |   0.0 |  0.24
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.15825    | 0.15825    | 0.15825    |   0.0 |  0.45
Other   |            | 0.02185    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50742e+06 ave 1.50742e+06 max 1.50742e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507416
Ave neighs/atom = 376.854
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 = 253.596004461893, Press = -0.311030407023014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7875.8644   -7875.8644    -8006.546    -8006.546    252.81246    252.81246    121988.48    121988.48   -462.96963   -462.96963 
   17000   -7877.3396   -7877.3396   -8005.7545   -8005.7545     248.4274     248.4274    121845.05    121845.05    26.658937    26.658937 
Loop time of 30.839 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.802 ns/day, 8.566 hours/ns, 32.427 timesteps/s
96.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.591     | 30.591     | 30.591     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065196   | 0.065196   | 0.065196   |   0.0 |  0.21
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.16008    | 0.16008    | 0.16008    |   0.0 |  0.52
Other   |            | 0.02221    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50663e+06 ave 1.50663e+06 max 1.50663e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506632
Ave neighs/atom = 376.658
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 = 253.546014601705, Press = -2.33383920328839
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7877.3396   -7877.3396   -8005.7545   -8005.7545     248.4274     248.4274    121845.05    121845.05    26.658937    26.658937 
   18000   -7878.2041   -7878.2041   -8006.3063   -8006.3063    247.82232    247.82232    121614.95    121614.95    801.67812    801.67812 
Loop time of 31.1559 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.773 ns/day, 8.654 hours/ns, 32.097 timesteps/s
95.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.904     | 30.904     | 30.904     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064591   | 0.064591   | 0.064591   |   0.0 |  0.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.16466    | 0.16466    | 0.16466    |   0.0 |  0.53
Other   |            | 0.02218    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50733e+06 ave 1.50733e+06 max 1.50733e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507328
Ave neighs/atom = 376.832
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.514440230506, Press = 0.445661060580208
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7878.2041   -7878.2041   -8006.3063   -8006.3063    247.82232    247.82232    121614.95    121614.95    801.67812    801.67812 
   19000   -7871.3217   -7871.3217   -8004.8614   -8004.8614    258.34161    258.34161     121838.6     121838.6     137.8778     137.8778 
Loop time of 33.259 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.598 ns/day, 9.239 hours/ns, 30.067 timesteps/s
89.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.993     | 32.993     | 32.993     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06454    | 0.06454    | 0.06454    |   0.0 |  0.19
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.17889    | 0.17889    | 0.17889    |   0.0 |  0.54
Other   |            | 0.02206    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50853e+06 ave 1.50853e+06 max 1.50853e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1508534
Ave neighs/atom = 377.134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.521026427514, Press = 0.754951634512226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7871.3217   -7871.3217   -8004.8614   -8004.8614    258.34161    258.34161     121838.6     121838.6     137.8778     137.8778 
   20000   -7877.2075   -7877.2075   -8008.7251   -8008.7251     254.4297     254.4297     121969.9     121969.9   -466.62127   -466.62127 
Loop time of 29.8368 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.896 ns/day, 8.288 hours/ns, 33.516 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.59      | 29.59      | 29.59      |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064443   | 0.064443   | 0.064443   |   0.0 |  0.22
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.15966    | 0.15966    | 0.15966    |   0.0 |  0.54
Other   |            | 0.02236    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50745e+06 ave 1.50745e+06 max 1.50745e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507448
Ave neighs/atom = 376.862
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 = 253.492777157653, Press = -0.023297308850041
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7877.2075   -7877.2075   -8008.7251   -8008.7251     254.4297     254.4297     121969.9     121969.9   -466.62127   -466.62127 
   21000   -7879.5191   -7879.5191   -8007.2598   -8007.2598     247.1231     247.1231     121847.4     121847.4   -29.385739   -29.385739 
Loop time of 29.8653 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.893 ns/day, 8.296 hours/ns, 33.484 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.62      | 29.62      | 29.62      |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064282   | 0.064282   | 0.064282   |   0.0 |  0.22
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15879    | 0.15879    | 0.15879    |   0.0 |  0.53
Other   |            | 0.02188    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50693e+06 ave 1.50693e+06 max 1.50693e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506932
Ave neighs/atom = 376.733
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 = 253.442799758728, Press = -0.280374494295073
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7879.5191   -7879.5191   -8007.2598   -8007.2598     247.1231     247.1231     121847.4     121847.4   -29.385739   -29.385739 
   22000   -7873.8587   -7873.8587   -8005.2243   -8005.2243    254.13561    254.13561    121737.39    121737.39    454.69882    454.69882 
Loop time of 29.8659 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.893 ns/day, 8.296 hours/ns, 33.483 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.621     | 29.621     | 29.621     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064731   | 0.064731   | 0.064731   |   0.0 |  0.22
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.15855    | 0.15855    | 0.15855    |   0.0 |  0.53
Other   |            | 0.022      |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50711e+06 ave 1.50711e+06 max 1.50711e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507110
Ave neighs/atom = 376.777
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.433468627181, Press = 1.01773483494992
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7873.8587   -7873.8587   -8005.2243   -8005.2243    254.13561    254.13561    121737.39    121737.39    454.69882    454.69882 
   23000   -7875.8078   -7875.8078   -8007.7032   -8007.7032    255.16053    255.16053    122025.25    122025.25   -619.15579   -619.15579 
Loop time of 29.8749 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.892 ns/day, 8.299 hours/ns, 33.473 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.63      | 29.63      | 29.63      |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064121   | 0.064121   | 0.064121   |   0.0 |  0.21
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.15901    | 0.15901    | 0.15901    |   0.0 |  0.53
Other   |            | 0.02207    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50778e+06 ave 1.50778e+06 max 1.50778e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507778
Ave neighs/atom = 376.945
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 = 253.464850485317, Press = 1.02528277046403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7875.8078   -7875.8078   -8007.7032   -8007.7032    255.16053    255.16053    122025.25    122025.25   -619.15579   -619.15579 
   24000   -7875.0229   -7875.0229     -8008.72     -8008.72    258.64614    258.64614    121807.07    121807.07    116.48785    116.48785 
Loop time of 29.9224 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.887 ns/day, 8.312 hours/ns, 33.420 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.677     | 29.677     | 29.677     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064203   | 0.064203   | 0.064203   |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.15901    | 0.15901    | 0.15901    |   0.0 |  0.53
Other   |            | 0.02192    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50631e+06 ave 1.50631e+06 max 1.50631e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506306
Ave neighs/atom = 376.577
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 = 253.447172479482, Press = -0.788839793384379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7875.0229   -7875.0229     -8008.72     -8008.72    258.64614    258.64614    121807.07    121807.07    116.48785    116.48785 
   25000   -7873.0169   -7873.0169   -8002.9981   -8002.9981    251.45749    251.45749    121787.41    121787.41    334.40608    334.40608 
Loop time of 29.8241 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.897 ns/day, 8.284 hours/ns, 33.530 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.579     | 29.579     | 29.579     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064698   | 0.064698   | 0.064698   |   0.0 |  0.22
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.15856    | 0.15856    | 0.15856    |   0.0 |  0.53
Other   |            | 0.0219     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50742e+06 ave 1.50742e+06 max 1.50742e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507420
Ave neighs/atom = 376.855
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 = 253.43920083224, Press = 0.513159252241108
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -7873.0169   -7873.0169   -8002.9981   -8002.9981    251.45749    251.45749    121787.41    121787.41    334.40608    334.40608 
   26000   -7877.8505   -7877.8505   -8008.1804   -8008.1804    252.13214    252.13214    121888.42    121888.42   -184.33155   -184.33155 
Loop time of 29.9303 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.887 ns/day, 8.314 hours/ns, 33.411 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.685     | 29.685     | 29.685     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064138   | 0.064138   | 0.064138   |   0.0 |  0.21
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.1593     | 0.1593     | 0.1593     |   0.0 |  0.53
Other   |            | 0.02223    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50752e+06 ave 1.50752e+06 max 1.50752e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507524
Ave neighs/atom = 376.881
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 = 253.431379889149, Press = 0.756241902834081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -7877.8505   -7877.8505   -8008.1804   -8008.1804    252.13214    252.13214    121888.42    121888.42   -184.33155   -184.33155 
   27000    -7876.512    -7876.512   -8007.2019   -8007.2019    252.82845    252.82845    122046.27    122046.27   -693.25542   -693.25542 
Loop time of 29.8162 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.898 ns/day, 8.282 hours/ns, 33.539 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.571     | 29.571     | 29.571     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064485   | 0.064485   | 0.064485   |   0.0 |  0.22
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15929    | 0.15929    | 0.15929    |   0.0 |  0.53
Other   |            | 0.0219     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50718e+06 ave 1.50718e+06 max 1.50718e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507180
Ave neighs/atom = 376.795
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 = 253.413703012001, Press = -0.157770934268536
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -7876.512    -7876.512   -8007.2019   -8007.2019    252.82845    252.82845    122046.27    122046.27   -693.25542   -693.25542 
   28000   -7873.9366   -7873.9366   -8005.9998   -8005.9998    255.48515    255.48515    121913.39    121913.39   -184.96317   -184.96317 
Loop time of 28.8559 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.994 ns/day, 8.016 hours/ns, 34.655 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.616     | 28.616     | 28.616     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062594   | 0.062594   | 0.062594   |   0.0 |  0.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.1557     | 0.1557     | 0.1557     |   0.0 |  0.54
Other   |            | 0.02142    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50627e+06 ave 1.50627e+06 max 1.50627e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506274
Ave neighs/atom = 376.568
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 = 253.375607223663, Press = -1.24272345963473
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -7873.9366   -7873.9366   -8005.9998   -8005.9998    255.48515    255.48515    121913.39    121913.39   -184.96317   -184.96317 
   29000   -7871.7979   -7871.7979   -8003.5416   -8003.5416    254.86725    254.86725    121691.94    121691.94    660.52283    660.52283 
Loop time of 28.8077 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.999 ns/day, 8.002 hours/ns, 34.713 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.567     | 28.567     | 28.567     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062627   | 0.062627   | 0.062627   |   0.0 |  0.22
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.15607    | 0.15607    | 0.15607    |   0.0 |  0.54
Other   |            | 0.02143    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50713e+06 ave 1.50713e+06 max 1.50713e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507126
Ave neighs/atom = 376.781
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.387326130536, Press = 0.265103041002658
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -7871.7979   -7871.7979   -8003.5416   -8003.5416    254.86725    254.86725    121691.94    121691.94    660.52283    660.52283 
   30000   -7881.1691   -7881.1691   -8011.8815   -8011.8815    252.87191    252.87191    121814.37    121814.37   -52.357543   -52.357543 
Loop time of 28.8221 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.998 ns/day, 8.006 hours/ns, 34.696 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.583     | 28.583     | 28.583     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062207   | 0.062207   | 0.062207   |   0.0 |  0.22
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.15584    | 0.15584    | 0.15584    |   0.0 |  0.54
Other   |            | 0.02128    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50812e+06 ave 1.50812e+06 max 1.50812e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1508118
Ave neighs/atom = 377.029
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 = 253.352046093054, Press = 0.684043958364999
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -7881.1691   -7881.1691   -8011.8815   -8011.8815    252.87191    252.87191    121814.37    121814.37   -52.357543   -52.357543 
   31000   -7873.9334   -7873.9334   -8004.6286   -8004.6286    252.83869    252.83869    121865.39    121865.39    14.386943    14.386943 
Loop time of 28.9677 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.983 ns/day, 8.047 hours/ns, 34.521 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.728     | 28.728     | 28.728     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062691   | 0.062691   | 0.062691   |   0.0 |  0.22
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.1555     | 0.1555     | 0.1555     |   0.0 |  0.54
Other   |            | 0.02116    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50761e+06 ave 1.50761e+06 max 1.50761e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507608
Ave neighs/atom = 376.902
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 = 253.337384316243, Press = 0.497985992847011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -7873.9334   -7873.9334   -8004.6286   -8004.6286    252.83869    252.83869    121865.39    121865.39    14.386943    14.386943 
   32000   -7876.9685   -7876.9685   -8006.1643   -8006.1643    249.93807    249.93807    121802.65    121802.65    167.76823    167.76823 
Loop time of 28.8294 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.997 ns/day, 8.008 hours/ns, 34.687 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.589     | 28.589     | 28.589     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062747   | 0.062747   | 0.062747   |   0.0 |  0.22
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.15621    | 0.15621    | 0.15621    |   0.0 |  0.54
Other   |            | 0.02142    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50699e+06 ave 1.50699e+06 max 1.50699e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506988
Ave neighs/atom = 376.747
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 = 253.301992106057, Press = 0.697814802190128
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -7876.9685   -7876.9685   -8006.1643   -8006.1643    249.93807    249.93807    121802.65    121802.65    167.76823    167.76823 
   33000    -7876.753    -7876.753   -8006.4667   -8006.4667    250.93993    250.93993    122026.37    122026.37   -603.01623   -603.01623 
Loop time of 28.7072 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.010 ns/day, 7.974 hours/ns, 34.834 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.469     | 28.469     | 28.469     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062396   | 0.062396   | 0.062396   |   0.0 |  0.22
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15474    | 0.15474    | 0.15474    |   0.0 |  0.54
Other   |            | 0.0211     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50744e+06 ave 1.50744e+06 max 1.50744e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1507438
Ave neighs/atom = 376.86
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 = 253.298878181919, Press = 0.557258581604343
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -7876.753    -7876.753   -8006.4667   -8006.4667    250.93993    250.93993    122026.37    122026.37   -603.01623   -603.01623 
   34000   -7873.0585   -7873.0585   -8004.8215   -8004.8215    254.90448    254.90448    122007.61    122007.61    -467.3791    -467.3791 
Loop time of 28.8762 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.992 ns/day, 8.021 hours/ns, 34.631 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.636     | 28.636     | 28.636     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06268    | 0.06268    | 0.06268    |   0.0 |  0.22
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.15542    | 0.15542    | 0.15542    |   0.0 |  0.54
Other   |            | 0.02153    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.50633e+06 ave 1.50633e+06 max 1.50633e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1506330
Ave neighs/atom = 376.582
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
121852.947154474

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0