# 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 3.878984525799751*${_u_distance}
variable latticeconst_converted equal 3.878984525799751*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.87898452579975
Lattice spacing in x,y,z = 3.87898 3.87898 3.87898
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.7898 38.7898 38.7898)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000338078 secs

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Pd__MO_066802556726_001
pair_coeff    * * Pd
mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58365.2219375787    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58365.2219375787/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58365.2219375787/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58365.2219375787/(1*1*${_u_distance})
variable      V0_metal equal 58365.2219375787/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58365.2219375787*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58365.2219375787 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.35743
  ghost atom cutoff = 7.35743
  binsize = 3.67871, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.35743
      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   -15438.936   -15438.936   -15600.806   -15600.806       313.15       313.15    58365.222    58365.222    2962.3606    2962.3606 
    1000   -15257.654   -15257.654   -15424.807   -15424.807    323.36951    323.36951    59475.709    59475.709   -15.350805   -15.350805 
Loop time of 65.709 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.315 ns/day, 18.253 hours/ns, 15.219 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.131     | 65.131     | 65.131     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1192     | 0.1192     | 0.1192     |   0.0 |  0.18
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.43911    | 0.43911    | 0.43911    |   0.0 |  0.67
Other   |            | 0.01979    |            |       |  0.03

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   -15257.654   -15257.654   -15424.807   -15424.807    323.36951    323.36951    59475.709    59475.709   -15.350805   -15.350805 
    2000   -15278.353   -15278.353   -15435.384   -15435.384    303.78767    303.78767    59445.401    59445.401   -1120.4661   -1120.4661 
Loop time of 70.8775 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.219 ns/day, 19.688 hours/ns, 14.109 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    | 70.27      | 70.27      | 70.27      |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059063   | 0.059063   | 0.059063   |   0.0 |  0.08
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.50893    | 0.50893    | 0.50893    |   0.0 |  0.72
Other   |            | 0.03976    |            |       |  0.06

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:  474522 ave 474522 max 474522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474522
Ave neighs/atom = 118.63
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"
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   -15278.353   -15278.353   -15435.384   -15435.384    303.78767    303.78767    59445.401    59445.401   -1120.4661   -1120.4661 
    3000   -15263.229   -15263.229   -15428.421   -15428.421    319.57479    319.57479    59438.973    59438.973    541.69078    541.69078 
Loop time of 71.5038 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.208 ns/day, 19.862 hours/ns, 13.985 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.029     | 71.029     | 71.029     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11923    | 0.11923    | 0.11923    |   0.0 |  0.17
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.33547    | 0.33547    | 0.33547    |   0.0 |  0.47
Other   |            | 0.01961    |            |       |  0.03

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:  476390 ave 476390 max 476390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476390
Ave neighs/atom = 119.097
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   -15263.229   -15263.229   -15428.421   -15428.421    319.57479    319.57479    59438.973    59438.973    541.69078    541.69078 
    4000   -15276.367   -15276.367   -15434.844   -15434.844    306.58514    306.58514    59442.304    59442.304    -913.0131    -913.0131 
Loop time of 68.323 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.265 ns/day, 18.979 hours/ns, 14.636 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.749     | 67.749     | 67.749     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1119     | 0.1119     | 0.1119     |   0.0 |  0.16
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.36203    | 0.36203    | 0.36203    |   0.0 |  0.53
Other   |            | 0.09977    |            |       |  0.15

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:  476196 ave 476196 max 476196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476196
Ave neighs/atom = 119.049
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   -15276.367   -15276.367   -15434.844   -15434.844    306.58514    306.58514    59442.304    59442.304    -913.0131    -913.0131 
    5000   -15268.633   -15268.633   -15431.394   -15431.394    314.87287    314.87287    59437.554    59437.554   -87.365479   -87.365479 
Loop time of 68.6796 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.258 ns/day, 19.078 hours/ns, 14.560 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.235     | 68.235     | 68.235     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05936    | 0.05936    | 0.05936    |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34522    | 0.34522    | 0.34522    |   0.0 |  0.50
Other   |            | 0.03984    |            |       |  0.06

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:  476226 ave 476226 max 476226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476226
Ave neighs/atom = 119.056
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 = 316.465666277422, Press = 559.7768467977
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   -15268.633   -15268.633   -15431.394   -15431.394    314.87287    314.87287    59437.554    59437.554   -87.365479   -87.365479 
    6000   -15274.064   -15274.064   -15434.833   -15434.833    311.01878    311.01878     59433.99     59433.99   -596.64605   -596.64605 
Loop time of 70.6782 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.222 ns/day, 19.633 hours/ns, 14.149 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    | 70.1       | 70.1       | 70.1       |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058948   | 0.058948   | 0.058948   |   0.0 |  0.08
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.48011    | 0.48011    | 0.48011    |   0.0 |  0.68
Other   |            | 0.03955    |            |       |  0.06

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:  476314 ave 476314 max 476314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476314
Ave neighs/atom = 119.079
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.465647932618, Press = 10.6848117549736
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   -15274.064   -15274.064   -15434.833   -15434.833    311.01878    311.01878     59433.99     59433.99   -596.64605   -596.64605 
    7000   -15267.726   -15267.726    -15432.48    -15432.48    318.72716    318.72716    59368.868    59368.868    1829.2594    1829.2594 
Loop time of 70.1693 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.231 ns/day, 19.491 hours/ns, 14.251 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.71      | 69.71      | 69.71      |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059503   | 0.059503   | 0.059503   |   0.0 |  0.08
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3399     | 0.3399     | 0.3399     |   0.0 |  0.48
Other   |            | 0.05974    |            |       |  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:  476614 ave 476614 max 476614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476614
Ave neighs/atom = 119.153
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 = 313.18299735305, Press = 27.0595605760129
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   -15267.726   -15267.726    -15432.48    -15432.48    318.72716    318.72716    59368.868    59368.868    1829.2594    1829.2594 
    8000   -15270.345   -15270.345   -15431.976   -15431.976    312.68588    312.68588    59435.655    59435.655   -74.584046   -74.584046 
Loop time of 68.3417 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.264 ns/day, 18.984 hours/ns, 14.632 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.661     | 67.661     | 67.661     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079589   | 0.079589   | 0.079589   |   0.0 |  0.12
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.54099    | 0.54099    | 0.54099    |   0.0 |  0.79
Other   |            | 0.05963    |            |       |  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:  477706 ave 477706 max 477706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477706
Ave neighs/atom = 119.427
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 = 313.26028587335, Press = 6.22865030606464
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   -15270.345   -15270.345   -15431.976   -15431.976    312.68588    312.68588    59435.655    59435.655   -74.584046   -74.584046 
    9000   -15272.904   -15272.904   -15433.907   -15433.907    311.47187    311.47187    59456.127    59456.127    -984.1261    -984.1261 
Loop time of 68.5182 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.261 ns/day, 19.033 hours/ns, 14.595 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.883     | 67.883     | 67.883     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12993    | 0.12993    | 0.12993    |   0.0 |  0.19
Output  | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 |   0.0 |  0.00
Modify  | 0.43551    | 0.43551    | 0.43551    |   0.0 |  0.64
Other   |            | 0.06962    |            |       |  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:  476468 ave 476468 max 476468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476468
Ave neighs/atom = 119.117
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.99246263739, Press = 6.58832481883788
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   -15272.904   -15272.904   -15433.907   -15433.907    311.47187    311.47187    59456.127    59456.127    -984.1261    -984.1261 
   10000   -15266.531   -15266.531   -15429.878   -15429.878    316.00417    316.00417    59441.365    59441.365    57.122924    57.122924 
Loop time of 69.1771 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.249 ns/day, 19.216 hours/ns, 14.456 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    | 68.521     | 68.521     | 68.521     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099787   | 0.099787   | 0.099787   |   0.0 |  0.14
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.49668    | 0.49668    | 0.49668    |   0.0 |  0.72
Other   |            | 0.05969    |            |       |  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:  476072 ave 476072 max 476072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476072
Ave neighs/atom = 119.018
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 = 312.896174068968, Press = 1.92265353056594
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   -15266.531   -15266.531   -15429.878   -15429.878    316.00417    316.00417    59441.365    59441.365    57.122924    57.122924 
   11000   -15272.186   -15272.186   -15434.623   -15434.623    314.24371    314.24371    59416.766    59416.766   -35.162557   -35.162557 
Loop time of 67.5459 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.279 ns/day, 18.763 hours/ns, 14.805 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.918     | 66.918     | 66.918     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13937    | 0.13937    | 0.13937    |   0.0 |  0.21
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46949    | 0.46949    | 0.46949    |   0.0 |  0.70
Other   |            | 0.01937    |            |       |  0.03

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:  475764 ave 475764 max 475764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475764
Ave neighs/atom = 118.941
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 = 312.718367354384, Press = 3.06569779309667
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   -15272.186   -15272.186   -15434.623   -15434.623    314.24371    314.24371    59416.766    59416.766   -35.162557   -35.162557 
   12000   -15268.533   -15268.533   -15430.504   -15430.504    313.34435    313.34435    59492.965    59492.965   -1502.8576   -1502.8576 
Loop time of 66.2757 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.304 ns/day, 18.410 hours/ns, 15.088 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.727     | 65.727     | 65.727     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099228   | 0.099228   | 0.099228   |   0.0 |  0.15
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.42995    | 0.42995    | 0.42995    |   0.0 |  0.65
Other   |            | 0.01953    |            |       |  0.03

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:  476894 ave 476894 max 476894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476894
Ave neighs/atom = 119.224
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 = 312.84928979761, Press = 3.82368843669027
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   -15268.533   -15268.533   -15430.504   -15430.504    313.34435    313.34435    59492.965    59492.965   -1502.8576   -1502.8576 
   13000   -15271.672   -15271.672   -15434.163   -15434.163     314.3501     314.3501    59415.912    59415.912    116.67477    116.67477 
Loop time of 66.0621 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.308 ns/day, 18.351 hours/ns, 15.137 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.494     | 65.494     | 65.494     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12916    | 0.12916    | 0.12916    |   0.0 |  0.20
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.37911    | 0.37911    | 0.37911    |   0.0 |  0.57
Other   |            | 0.05967    |            |       |  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:  474868 ave 474868 max 474868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474868
Ave neighs/atom = 118.717
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 = 312.942354322525, Press = 4.12707367853773
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   -15271.672   -15271.672   -15434.163   -15434.163     314.3501     314.3501    59415.912    59415.912    116.67477    116.67477 
   14000   -15268.547   -15268.547   -15431.261   -15431.261    314.78236    314.78236    59458.375    59458.375   -678.09116   -678.09116 
Loop time of 74.7328 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.156 ns/day, 20.759 hours/ns, 13.381 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.305     | 74.305     | 74.305     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059585   | 0.059585   | 0.059585   |   0.0 |  0.08
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.32957    | 0.32957    | 0.32957    |   0.0 |  0.44
Other   |            | 0.03903    |            |       |  0.05

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:  476948 ave 476948 max 476948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 476948
Ave neighs/atom = 119.237
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 = 312.941318846459, Press = 3.21380880566683
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   -15268.547   -15268.547   -15431.261   -15431.261    314.78236    314.78236    59458.375    59458.375   -678.09116   -678.09116 
   15000   -15270.652   -15270.652   -15430.307   -15430.307    308.86367    308.86367    59474.296    59474.296   -1057.1906   -1057.1906 
Loop time of 74.1846 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.165 ns/day, 20.607 hours/ns, 13.480 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.775     | 73.775     | 73.775     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058703   | 0.058703   | 0.058703   |   0.0 |  0.08
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2714     | 0.2714     | 0.2714     |   0.0 |  0.37
Other   |            | 0.07964    |            |       |  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:  475526 ave 475526 max 475526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475526
Ave neighs/atom = 118.882
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 = 313.157651784076, Press = -0.516377414545042
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   -15270.652   -15270.652   -15430.307   -15430.307    308.86367    308.86367    59474.296    59474.296   -1057.1906   -1057.1906 
   16000   -15267.607   -15267.607   -15430.853   -15430.853     315.8109     315.8109    59398.682    59398.682    1143.8093    1143.8093 
Loop time of 78.2861 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.104 ns/day, 21.746 hours/ns, 12.774 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.488     | 77.488     | 77.488     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16244    | 0.16244    | 0.16244    |   0.0 |  0.21
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.55579    | 0.55579    | 0.55579    |   0.0 |  0.71
Other   |            | 0.07987    |            |       |  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:  475178 ave 475178 max 475178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475178
Ave neighs/atom = 118.794
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 = 313.135324556104, Press = 1.23645956093278
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   -15267.607   -15267.607   -15430.853   -15430.853     315.8109     315.8109    59398.682    59398.682    1143.8093    1143.8093 
   17000   -15272.931   -15272.931   -15435.677   -15435.677    314.84321    314.84321    59405.151    59405.151    196.61159    196.61159 
Loop time of 77.7734 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.111 ns/day, 21.604 hours/ns, 12.858 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.238     | 77.238     | 77.238     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099728   | 0.099728   | 0.099728   |   0.0 |  0.13
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41617    | 0.41617    | 0.41617    |   0.0 |  0.54
Other   |            | 0.01979    |            |       |  0.03

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:  477054 ave 477054 max 477054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477054
Ave neighs/atom = 119.263
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.223033215138, Press = -0.24995723939683
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   -15272.931   -15272.931   -15435.677   -15435.677    314.84321    314.84321    59405.151    59405.151    196.61159    196.61159 
   18000    -15271.25    -15271.25    -15431.77    -15431.77    310.53814    310.53814    59466.009    59466.009   -947.50151   -947.50151 
Loop time of 76.9296 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.123 ns/day, 21.369 hours/ns, 12.999 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.29      | 76.29      | 76.29      |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099622   | 0.099622   | 0.099622   |   0.0 |  0.13
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.50053    | 0.50053    | 0.50053    |   0.0 |  0.65
Other   |            | 0.03955    |            |       |  0.05

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:  477400 ave 477400 max 477400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477400
Ave neighs/atom = 119.35
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 = 313.245528932771, Press = 7.77894151636815
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    -15271.25    -15271.25    -15431.77    -15431.77    310.53814    310.53814    59466.009    59466.009   -947.50151   -947.50151 
   19000   -15269.267   -15269.267   -15428.204   -15428.204    307.47304    307.47304    59477.018    59477.018   -669.06452   -669.06452 
Loop time of 76.8022 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.125 ns/day, 21.334 hours/ns, 13.020 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.161     | 76.161     | 76.161     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13095    | 0.13095    | 0.13095    |   0.0 |  0.17
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.47028    | 0.47028    | 0.47028    |   0.0 |  0.61
Other   |            | 0.03952    |            |       |  0.05

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:  475792 ave 475792 max 475792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 475792
Ave neighs/atom = 118.948
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 = 313.267973042045, Press = 3.0093394132352
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   -15269.267   -15269.267   -15428.204   -15428.204    307.47304    307.47304    59477.018    59477.018   -669.06452   -669.06452 
   20000   -15274.954   -15274.954   -15433.082   -15433.082    305.90918    305.90918    59422.197    59422.197    68.152436    68.152436 
Loop time of 74.9135 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.153 ns/day, 20.809 hours/ns, 13.349 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.315     | 74.315     | 74.315     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05918    | 0.05918    | 0.05918    |   0.0 |  0.08
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.45962    | 0.45962    | 0.45962    |   0.0 |  0.61
Other   |            | 0.07961    |            |       |  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:  474744 ave 474744 max 474744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474744
Ave neighs/atom = 118.686
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 = 313.141658246949, Press = 3.40011566437491
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   -15274.954   -15274.954   -15433.082   -15433.082    305.90918    305.90918    59422.197    59422.197    68.152436    68.152436 
   21000    -15265.04    -15265.04   -15430.569   -15430.569    320.22623    320.22623    59434.927    59434.927    267.43014    267.43014 
Loop time of 70.3075 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.229 ns/day, 19.530 hours/ns, 14.223 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.753     | 69.753     | 69.753     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09953    | 0.09953    | 0.09953    |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39537    | 0.39537    | 0.39537    |   0.0 |  0.56
Other   |            | 0.05937    |            |       |  0.08

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:  477068 ave 477068 max 477068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 477068
Ave neighs/atom = 119.267
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
59428.8902151926

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0