# 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 3.519999977946282*${_u_distance}
variable latticeconst_converted equal 3.519999977946282*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999997794628
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000344038 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Foiles_1985_Ni__MO_010059867259_000
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2071802368    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2071802368/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2071802368/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2071802368/(1*1*${_u_distance})
variable      V0_metal equal 43614.2071802368/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2071802368*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2071802368 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17669.144   -17669.144       -17800       -17800       253.15       253.15    43614.207    43614.207    3204.6488    3204.6488 
    1000   -17528.365   -17528.365   -17665.785   -17665.785    265.84999    265.84999    44141.468    44141.468   -2883.9782   -2883.9782 
Loop time of 17.456 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.950 ns/day, 4.849 hours/ns, 57.287 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.04      | 17.04      | 17.04      |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059806   | 0.059806   | 0.059806   |   0.0 |  0.34
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.31614    | 0.31614    | 0.31614    |   0.0 |  1.81
Other   |            | 0.03984    |            |       |  0.23

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

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17528.365   -17528.365   -17665.785   -17665.785    265.84999    265.84999    44141.468    44141.468   -2883.9782   -2883.9782 
    2000   -17538.641   -17538.641   -17670.248   -17670.248    254.60313    254.60313    44049.166    44049.166     322.7131     322.7131 
Loop time of 18.9735 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.554 ns/day, 5.270 hours/ns, 52.705 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.579     | 18.579     | 18.579     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08843    | 0.08843    | 0.08843    |   0.0 |  0.47
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.286      | 0.286      | 0.286      |   0.0 |  1.51
Other   |            | 0.01996    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  533868 ave 533868 max 533868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533868
Ave neighs/atom = 133.467
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17538.641   -17538.641   -17670.248   -17670.248    254.60313    254.60313    44049.166    44049.166     322.7131     322.7131 
    3000   -17533.673   -17533.673   -17666.314   -17666.314    256.60248    256.60248     44081.33     44081.33   -571.28645   -571.28645 
Loop time of 19.3853 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.457 ns/day, 5.385 hours/ns, 51.585 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.99      | 18.99      | 18.99      |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05878    | 0.05878    | 0.05878    |   0.0 |  0.30
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.27635    | 0.27635    | 0.27635    |   0.0 |  1.43
Other   |            | 0.05992    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534810 ave 534810 max 534810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534810
Ave neighs/atom = 133.702
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17533.673   -17533.673   -17666.314   -17666.314    256.60248    256.60248     44081.33     44081.33   -571.28645   -571.28645 
    4000   -17536.456   -17536.456   -17665.039   -17665.039    248.75258    248.75258    44057.468    44057.468    423.11311    423.11311 
Loop time of 19.7497 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.375 ns/day, 5.486 hours/ns, 50.634 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.185     | 19.185     | 19.185     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13841    | 0.13841    | 0.13841    |   0.0 |  0.70
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.36589    | 0.36589    | 0.36589    |   0.0 |  1.85
Other   |            | 0.05988    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534558 ave 534558 max 534558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534558
Ave neighs/atom = 133.639
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17536.456   -17536.456   -17665.039   -17665.039    248.75258    248.75258    44057.468    44057.468    423.11311    423.11311 
    5000   -17537.434   -17537.434   -17665.845   -17665.845    248.41891    248.41891    44051.962    44051.962    534.57694    534.57694 
Loop time of 20.5036 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.214 ns/day, 5.695 hours/ns, 48.772 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.047     | 20.047     | 20.047     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11885    | 0.11885    | 0.11885    |   0.0 |  0.58
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.31769    | 0.31769    | 0.31769    |   0.0 |  1.55
Other   |            | 0.02006    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534348 ave 534348 max 534348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534348
Ave neighs/atom = 133.587
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 = 254.07273047235, Press = 269.27560173482
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17537.434   -17537.434   -17665.845   -17665.845    248.41891    248.41891    44051.962    44051.962    534.57694    534.57694 
    6000   -17532.941   -17532.941   -17665.846   -17665.846    257.11196    257.11196    44075.139    44075.139   -253.74104   -253.74104 
Loop time of 20.4805 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.219 ns/day, 5.689 hours/ns, 48.827 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.914     | 19.914     | 19.914     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094189   | 0.094189   | 0.094189   |   0.0 |  0.46
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.41206    | 0.41206    | 0.41206    |   0.0 |  2.01
Other   |            | 0.05996    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534422 ave 534422 max 534422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534422
Ave neighs/atom = 133.606
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 = 252.736495273373, Press = -21.9765978232564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17532.941   -17532.941   -17665.846   -17665.846    257.11196    257.11196    44075.139    44075.139   -253.74104   -253.74104 
    7000   -17537.944   -17537.944   -17667.798   -17667.798    251.21287    251.21287    44041.963    44041.963    776.22034    776.22034 
Loop time of 19.0874 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.527 ns/day, 5.302 hours/ns, 52.391 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    | 18.535     | 18.535     | 18.535     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11974    | 0.11974    | 0.11974    |   0.0 |  0.63
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39235    | 0.39235    | 0.39235    |   0.0 |  2.06
Other   |            | 0.03997    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534356 ave 534356 max 534356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534356
Ave neighs/atom = 133.589
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 = 253.037786544841, Press = 33.5096441574987
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17537.944   -17537.944   -17667.798   -17667.798    251.21287    251.21287    44041.963    44041.963    776.22034    776.22034 
    8000   -17535.344   -17535.344   -17664.365   -17664.365    249.59928    249.59928    44094.501    44094.501   -967.70865   -967.70865 
Loop time of 18.5272 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.663 ns/day, 5.146 hours/ns, 53.975 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.052     | 18.052     | 18.052     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075856   | 0.075856   | 0.075856   |   0.0 |  0.41
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31929    | 0.31929    | 0.31929    |   0.0 |  1.72
Other   |            | 0.07996    |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534508 ave 534508 max 534508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534508
Ave neighs/atom = 133.627
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 = 252.891409550599, Press = -16.1023230241795
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17535.344   -17535.344   -17664.365   -17664.365    249.59928    249.59928    44094.501    44094.501   -967.70865   -967.70865 
    9000   -17543.806   -17543.806   -17672.927   -17672.927    249.79373    249.79373    44033.864    44033.864    533.04449    533.04449 
Loop time of 19.3538 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.464 ns/day, 5.376 hours/ns, 51.669 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.685     | 18.685     | 18.685     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11509    | 0.11509    | 0.11509    |   0.0 |  0.59
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.4627     | 0.4627     | 0.4627     |   0.0 |  2.39
Other   |            | 0.09073    |            |       |  0.47

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534274 ave 534274 max 534274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534274
Ave neighs/atom = 133.569
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 = 252.630673809383, Press = 7.64094297259566
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17543.806   -17543.806   -17672.927   -17672.927    249.79373    249.79373    44033.864    44033.864    533.04449    533.04449 
   10000   -17534.544   -17534.544    -17666.61    -17666.61    255.49022    255.49022    44081.885    44081.885   -602.72052   -602.72052 
Loop time of 18.8514 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.583 ns/day, 5.236 hours/ns, 53.047 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.391     | 18.391     | 18.391     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05883    | 0.05883    | 0.05883    |   0.0 |  0.31
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.34117    | 0.34117    | 0.34117    |   0.0 |  1.81
Other   |            | 0.0599     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534714 ave 534714 max 534714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534714
Ave neighs/atom = 133.679
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 = 252.513587913701, Press = -2.12888063023909
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17534.544   -17534.544    -17666.61    -17666.61    255.49022    255.49022    44081.885    44081.885   -602.72052   -602.72052 
   11000   -17538.103   -17538.103   -17667.753   -17667.753    250.81758    250.81758    44050.261    44050.261    453.96862    453.96862 
Loop time of 18.2965 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.722 ns/day, 5.082 hours/ns, 54.655 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    | 17.806     | 17.806     | 17.806     |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068322   | 0.068322   | 0.068322   |   0.0 |  0.37
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38227    | 0.38227    | 0.38227    |   0.0 |  2.09
Other   |            | 0.04037    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534656 ave 534656 max 534656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534656
Ave neighs/atom = 133.664
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 = 252.723485490398, Press = 5.23889202778251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17538.103   -17538.103   -17667.753   -17667.753    250.81758    250.81758    44050.261    44050.261    453.96862    453.96862 
   12000   -17535.055   -17535.055   -17666.539   -17666.539    254.36345    254.36345    44093.414    44093.414   -1086.4764   -1086.4764 
Loop time of 18.9003 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.571 ns/day, 5.250 hours/ns, 52.909 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    | 18.4       | 18.4       | 18.4       |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088713   | 0.088713   | 0.088713   |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35114    | 0.35114    | 0.35114    |   0.0 |  1.86
Other   |            | 0.06003    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534552 ave 534552 max 534552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534552
Ave neighs/atom = 133.638
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 = 252.723251632395, Press = -9.46573984830218
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17535.055   -17535.055   -17666.539   -17666.539    254.36345    254.36345    44093.414    44093.414   -1086.4764   -1086.4764 
   13000    -17538.11    -17538.11   -17669.912   -17669.912    254.98035    254.98035    44024.851    44024.851    1285.5954    1285.5954 
Loop time of 18.5729 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.652 ns/day, 5.159 hours/ns, 53.842 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.141     | 18.141     | 18.141     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079089   | 0.079089   | 0.079089   |   0.0 |  0.43
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33265    | 0.33265    | 0.33265    |   0.0 |  1.79
Other   |            | 0.02012    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534392 ave 534392 max 534392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534392
Ave neighs/atom = 133.598
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 = 252.763196254594, Press = 7.96961160023874
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -17538.11    -17538.11   -17669.912   -17669.912    254.98035    254.98035    44024.851    44024.851    1285.5954    1285.5954 
   14000   -17535.061   -17535.061   -17664.803   -17664.803    250.99445    250.99445    44077.669    44077.669   -321.32159   -321.32159 
Loop time of 18.5286 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.663 ns/day, 5.147 hours/ns, 53.971 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.13      | 18.13      | 18.13      |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058601   | 0.058601   | 0.058601   |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29984    | 0.29984    | 0.29984    |   0.0 |  1.62
Other   |            | 0.03979    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534666 ave 534666 max 534666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534666
Ave neighs/atom = 133.667
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 = 252.598181124232, Press = -2.36208795807228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17535.061   -17535.061   -17664.803   -17664.803    250.99445    250.99445    44077.669    44077.669   -321.32159   -321.32159 
   15000   -17537.511   -17537.511   -17666.574   -17666.574    249.68217    249.68217    44043.897    44043.897     803.3107     803.3107 
Loop time of 19.4196 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.449 ns/day, 5.394 hours/ns, 51.494 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.926     | 18.926     | 18.926     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038557   | 0.038557   | 0.038557   |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43573    | 0.43573    | 0.43573    |   0.0 |  2.24
Other   |            | 0.01963    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534460 ave 534460 max 534460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534460
Ave neighs/atom = 133.615
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 = 252.595859960323, Press = 3.57140355246104
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17537.511   -17537.511   -17666.574   -17666.574    249.68217    249.68217    44043.897    44043.897     803.3107     803.3107 
   16000   -17531.098   -17531.098   -17664.926   -17664.926    258.89997    258.89997    44104.411    44104.411   -1310.8957   -1310.8957 
Loop time of 19.7236 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.381 ns/day, 5.479 hours/ns, 50.701 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.323     | 19.323     | 19.323     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058756   | 0.058756   | 0.058756   |   0.0 |  0.30
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30177    | 0.30177    | 0.30177    |   0.0 |  1.53
Other   |            | 0.04006    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534580 ave 534580 max 534580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534580
Ave neighs/atom = 133.645
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 = 252.736626719885, Press = -0.951822616629612
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17531.098   -17531.098   -17664.926   -17664.926    258.89997    258.89997    44104.411    44104.411   -1310.8957   -1310.8957 
   17000   -17536.984   -17536.984   -17668.093   -17668.093    253.63899    253.63899    43989.198    43989.198    2918.7054    2918.7054 
Loop time of 20.7402 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.166 ns/day, 5.761 hours/ns, 48.215 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.269     | 20.269     | 20.269     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098798   | 0.098798   | 0.098798   |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.33209    | 0.33209    | 0.33209    |   0.0 |  1.60
Other   |            | 0.03996    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534404 ave 534404 max 534404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534404
Ave neighs/atom = 133.601
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 = 252.824908394966, Press = 3.49826562701485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17536.984   -17536.984   -17668.093   -17668.093    253.63899    253.63899    43989.198    43989.198    2918.7054    2918.7054 
   18000       -17540       -17540   -17667.113   -17667.113    245.90854    245.90854    44128.184    44128.184   -2669.4392   -2669.4392 
Loop time of 19.6618 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.394 ns/day, 5.462 hours/ns, 50.860 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.122     | 19.122     | 19.122     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078339   | 0.078339   | 0.078339   |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42169    | 0.42169    | 0.42169    |   0.0 |  2.14
Other   |            | 0.04       |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534752 ave 534752 max 534752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534752
Ave neighs/atom = 133.688
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.834292817354, Press = 0.316592368910486
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000       -17540       -17540   -17667.113   -17667.113    245.90854    245.90854    44128.184    44128.184   -2669.4392   -2669.4392 
   19000   -17536.355   -17536.355   -17667.047   -17667.047    252.83259    252.83259     44033.25     44033.25    1215.6945    1215.6945 
Loop time of 23.0523 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.748 ns/day, 6.403 hours/ns, 43.380 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.5       | 22.5       | 22.5       |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11934    | 0.11934    | 0.11934    |   0.0 |  0.52
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40206    | 0.40206    | 0.40206    |   0.0 |  1.74
Other   |            | 0.03136    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534382 ave 534382 max 534382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534382
Ave neighs/atom = 133.595
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 = 252.798580588126, Press = 1.08547671965365
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17536.355   -17536.355   -17667.047   -17667.047    252.83259    252.83259     44033.25     44033.25    1215.6945    1215.6945 
   20000   -17535.212   -17535.212   -17666.298   -17666.298    253.59403    253.59403    44092.068    44092.068   -1036.8512   -1036.8512 
Loop time of 23.6694 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.650 ns/day, 6.575 hours/ns, 42.249 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.166     | 23.166     | 23.166     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10921    | 0.10921    | 0.10921    |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33413    | 0.33413    | 0.33413    |   0.0 |  1.41
Other   |            | 0.05989    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534616 ave 534616 max 534616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534616
Ave neighs/atom = 133.654
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 = 252.902074777585, Press = 0.697299810962499
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17535.212   -17535.212   -17666.298   -17666.298    253.59403    253.59403    44092.068    44092.068   -1036.8512   -1036.8512 
   21000   -17531.572   -17531.572   -17664.741   -17664.741    257.62414    257.62414    44045.606    44045.606     1067.145     1067.145 
Loop time of 22.465 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.846 ns/day, 6.240 hours/ns, 44.514 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.986     | 21.986     | 21.986     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079112   | 0.079112   | 0.079112   |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37963    | 0.37963    | 0.37963    |   0.0 |  1.69
Other   |            | 0.02019    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534406 ave 534406 max 534406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534406
Ave neighs/atom = 133.601
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 = 252.94523895043, Press = 0.0763739727698845
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17531.572   -17531.572   -17664.741   -17664.741    257.62414    257.62414    44045.606    44045.606     1067.145     1067.145 
   22000   -17537.124   -17537.124   -17667.318   -17667.318    251.86951    251.86951    44130.476    44130.476   -2665.8912   -2665.8912 
Loop time of 22.6179 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.820 ns/day, 6.283 hours/ns, 44.213 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    | 22.035     | 22.035     | 22.035     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099363   | 0.099363   | 0.099363   |   0.0 |  0.44
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.46306    | 0.46306    | 0.46306    |   0.0 |  2.05
Other   |            | 0.02018    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534368 ave 534368 max 534368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534368
Ave neighs/atom = 133.592
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 = 253.030283566971, Press = 2.094433399235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17537.124   -17537.124   -17667.318   -17667.318    251.86951    251.86951    44130.476    44130.476   -2665.8912   -2665.8912 
   23000   -17533.192   -17533.192   -17666.009   -17666.009    256.94404    256.94404    44017.411    44017.411     2044.263     2044.263 
Loop time of 21.9801 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.931 ns/day, 6.106 hours/ns, 45.496 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.317     | 21.317     | 21.317     |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079234   | 0.079234   | 0.079234   |   0.0 |  0.36
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.54389    | 0.54389    | 0.54389    |   0.0 |  2.47
Other   |            | 0.04018    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534308 ave 534308 max 534308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534308
Ave neighs/atom = 133.577
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 = 253.098274693406, Press = -1.02080298216902
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17533.192   -17533.192   -17666.009   -17666.009    256.94404    256.94404    44017.411    44017.411     2044.263     2044.263 
   24000   -17538.832   -17538.832   -17667.864   -17667.864    249.62151    249.62151    44072.846    44072.846   -483.71047   -483.71047 
Loop time of 23.3175 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.705 ns/day, 6.477 hours/ns, 42.886 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.918     | 22.918     | 22.918     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10582    | 0.10582    | 0.10582    |   0.0 |  0.45
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.27349    | 0.27349    | 0.27349    |   0.0 |  1.17
Other   |            | 0.02003    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534652 ave 534652 max 534652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534652
Ave neighs/atom = 133.663
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 = 253.06614556527, Press = 1.20284968806756
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17538.832   -17538.832   -17667.864   -17667.864    249.62151    249.62151    44072.846    44072.846   -483.71047   -483.71047 
   25000    -17534.66    -17534.66   -17668.368   -17668.368    258.66775    258.66775    44045.986    44045.986    650.88697    650.88697 
Loop time of 26.7399 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.231 ns/day, 7.428 hours/ns, 37.397 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.927     | 25.927     | 25.927     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11035    | 0.11035    | 0.11035    |   0.0 |  0.41
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.62181    | 0.62181    | 0.62181    |   0.0 |  2.33
Other   |            | 0.08031    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  534520 ave 534520 max 534520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534520
Ave neighs/atom = 133.63
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
44065.2506291568

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0