# 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 5.463848382234573*${_u_distance}
variable latticeconst_converted equal 5.463848382234573*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.46384838223457
Lattice spacing in x,y,z = 5.4638484 5.4638484 5.4638484
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.638484 54.638484 54.638484)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si
#=== BEGIN kim_interactions ==================================
variable kim_periodic equal 1
pair_style adp
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXX0f9v6W/Si_Au_Al.adp.txt Si
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 163115.757941018    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 163115.757941018/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 163115.757941018/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 163115.757941018/(1*1*${_u_distance})
variable      V0_metal equal 163115.757941018/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 163115.757941018*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 163115.757941018 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 = 8.1961461
  ghost atom cutoff = 8.1961461
  binsize = 4.0980731, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36476.038   -36476.038    -36799.82    -36799.82       313.15       313.15    163115.76    163115.76    2120.2044    2120.2044 
    1000   -36119.044   -36119.044   -36445.885   -36445.885    316.10796    316.10796    163099.87    163099.87    -915.3764    -915.3764 
Loop time of 78.8483 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.096 ns/day, 21.902 hours/ns, 12.683 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.873     | 77.873     | 77.873     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14761    | 0.14761    | 0.14761    |   0.0 |  0.19
Output  | 6.63e-05   | 6.63e-05   | 6.63e-05   |   0.0 |  0.00
Modify  | 0.78718    | 0.78718    | 0.78718    |   0.0 |  1.00
Other   |            | 0.04028    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        488000.0 ave      488000 max      488000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 488000
Ave neighs/atom = 61.000000
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) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36119.044   -36119.044   -36445.885   -36445.885    316.10796    316.10796    163099.87    163099.87    -915.3764    -915.3764 
    2000    -36153.93    -36153.93   -36466.119   -36466.119      301.938      301.938    162871.29    162871.29    81.271122    81.271122 
Loop time of 65.945 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.310 ns/day, 18.318 hours/ns, 15.164 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.96      | 64.96      | 64.96      |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18077    | 0.18077    | 0.18077    |   0.0 |  0.27
Output  | 6.01e-05   | 6.01e-05   | 6.01e-05   |   0.0 |  0.00
Modify  | 0.76492    | 0.76492    | 0.76492    |   0.0 |  1.16
Other   |            | 0.03943    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9518.00 ave        9518 max        9518 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        478467.0 ave      478467 max      478467 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 478467
Ave neighs/atom = 59.808375
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) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -36153.93    -36153.93   -36466.119   -36466.119      301.938      301.938    162871.29    162871.29    81.271122    81.271122 
    3000    -36134.15    -36134.15    -36462.68    -36462.68    317.74182    317.74182    162951.63    162951.63   -163.66392   -163.66392 
Loop time of 73.6777 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.173 ns/day, 20.466 hours/ns, 13.573 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    | 72.754     | 72.754     | 72.754     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16222    | 0.16222    | 0.16222    |   0.0 |  0.22
Output  | 6.93e-05   | 6.93e-05   | 6.93e-05   |   0.0 |  0.00
Modify  | 0.71598    | 0.71598    | 0.71598    |   0.0 |  0.97
Other   |            | 0.04563    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9612.00 ave        9612 max        9612 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        479705.0 ave      479705 max      479705 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479705
Ave neighs/atom = 59.963125
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) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -36134.15    -36134.15    -36462.68    -36462.68    317.74182    317.74182    162951.63    162951.63   -163.66392   -163.66392 
    4000   -36146.825   -36146.825   -36467.368   -36467.368    310.01769    310.01769    162862.15    162862.15    29.859303    29.859303 
Loop time of 76.974 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.122 ns/day, 21.382 hours/ns, 12.991 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.021     | 76.021     | 76.021     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20178    | 0.20178    | 0.20178    |   0.0 |  0.26
Output  | 0.0002721  | 0.0002721  | 0.0002721  |   0.0 |  0.00
Modify  | 0.70926    | 0.70926    | 0.70926    |   0.0 |  0.92
Other   |            | 0.04171    |            |       |  0.05

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9574.00 ave        9574 max        9574 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        479699.0 ave      479699 max      479699 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479699
Ave neighs/atom = 59.962375
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) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36146.825   -36146.825   -36467.368   -36467.368    310.01769    310.01769    162862.15    162862.15    29.859303    29.859303 
    5000   -36142.031   -36142.031   -36465.823   -36465.823    313.16034    313.16034    162726.35    162726.35    596.52756    596.52756 
Loop time of 77.9284 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.109 ns/day, 21.647 hours/ns, 12.832 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.917     | 76.917     | 76.917     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092868   | 0.092868   | 0.092868   |   0.0 |  0.12
Output  | 6.25e-05   | 6.25e-05   | 6.25e-05   |   0.0 |  0.00
Modify  | 0.81677    | 0.81677    | 0.81677    |   0.0 |  1.05
Other   |            | 0.1015     |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9675.00 ave        9675 max        9675 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        479370.0 ave      479370 max      479370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479370
Ave neighs/atom = 59.921250
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 = 314.299627254121, Press = -66.3567803994229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36142.031   -36142.031   -36465.823   -36465.823    313.16034    313.16034    162726.35    162726.35    596.52756    596.52756 
    6000   -36141.553   -36141.553   -36467.791   -36467.791    315.52557    315.52557    162735.02    162735.02    686.42958    686.42958 
Loop time of 63.7459 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.355 ns/day, 17.707 hours/ns, 15.687 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.862     | 62.862     | 62.862     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1123     | 0.1123     | 0.1123     |   0.0 |  0.18
Output  | 3.9e-05    | 3.9e-05    | 3.9e-05    |   0.0 |  0.00
Modify  | 0.72051    | 0.72051    | 0.72051    |   0.0 |  1.13
Other   |            | 0.05058    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9735.00 ave        9735 max        9735 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        479847.0 ave      479847 max      479847 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479847
Ave neighs/atom = 59.980875
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 = 312.709203882823, Press = 0.0786694870641737
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36141.553   -36141.553   -36467.791   -36467.791    315.52557    315.52557    162735.02    162735.02    686.42958    686.42958 
    7000   -36147.064   -36147.064   -36466.558   -36466.558    309.00306    309.00306    162673.49    162673.49    919.51627    919.51627 
Loop time of 49.9288 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.730 ns/day, 13.869 hours/ns, 20.029 timesteps/s
59.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.215     | 49.215     | 49.215     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11249    | 0.11249    | 0.11249    |   0.0 |  0.23
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.54224    | 0.54224    | 0.54224    |   0.0 |  1.09
Other   |            | 0.05893    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9607.00 ave        9607 max        9607 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        480017.0 ave      480017 max      480017 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480017
Ave neighs/atom = 60.002125
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 = 313.194424441097, Press = 5.16456310880309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36147.064   -36147.064   -36466.558   -36466.558    309.00306    309.00306    162673.49    162673.49    919.51627    919.51627 
    8000    -36138.79    -36138.79   -36466.149   -36466.149    316.60889    316.60889     162826.7     162826.7     302.7734     302.7734 
Loop time of 47.9166 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.803 ns/day, 13.310 hours/ns, 20.870 timesteps/s
61.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.161     | 47.161     | 47.161     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08545    | 0.08545    | 0.08545    |   0.0 |  0.18
Output  | 4.79e-05   | 4.79e-05   | 4.79e-05   |   0.0 |  0.00
Modify  | 0.61147    | 0.61147    | 0.61147    |   0.0 |  1.28
Other   |            | 0.0583     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9698.00 ave        9698 max        9698 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        480094.0 ave      480094 max      480094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480094
Ave neighs/atom = 60.011750
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 = 313.085375127302, Press = 3.67930176857357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -36138.79    -36138.79   -36466.149   -36466.149    316.60889    316.60889     162826.7     162826.7     302.7734     302.7734 
    9000   -36148.321   -36148.321    -36471.71    -36471.71    312.76947    312.76947    162922.75    162922.75   -80.946317   -80.946317 
Loop time of 45.9585 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.880 ns/day, 12.766 hours/ns, 21.759 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.227     | 45.227     | 45.227     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12217    | 0.12217    | 0.12217    |   0.0 |  0.27
Output  | 4.82e-05   | 4.82e-05   | 4.82e-05   |   0.0 |  0.00
Modify  | 0.55044    | 0.55044    | 0.55044    |   0.0 |  1.20
Other   |            | 0.05856    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9632.00 ave        9632 max        9632 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        479656.0 ave      479656 max      479656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479656
Ave neighs/atom = 59.957000
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 = 313.12079784956, Press = 1.24063592923936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36148.321   -36148.321    -36471.71    -36471.71    312.76947    312.76947    162922.75    162922.75   -80.946317   -80.946317 
   10000   -36138.813   -36138.813   -36462.637   -36462.637    313.19058    313.19058    162916.56    162916.56   -28.098252   -28.098252 
Loop time of 46.9475 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.840 ns/day, 13.041 hours/ns, 21.300 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.164     | 46.164     | 46.164     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072435   | 0.072435   | 0.072435   |   0.0 |  0.15
Output  | 4.56e-05   | 4.56e-05   | 4.56e-05   |   0.0 |  0.00
Modify  | 0.6333     | 0.6333     | 0.6333     |   0.0 |  1.35
Other   |            | 0.07775    |            |       |  0.17

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9594.00 ave        9594 max        9594 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        479690.0 ave      479690 max      479690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479690
Ave neighs/atom = 59.961250
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 = 313.143865157358, Press = 0.24379367735529
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36138.813   -36138.813   -36462.637   -36462.637    313.19058    313.19058    162916.56    162916.56   -28.098252   -28.098252 
   11000    -36142.95    -36142.95   -36468.116   -36468.116    314.48855    314.48855    162855.76    162855.76    203.15337    203.15337 
Loop time of 46.9904 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.839 ns/day, 13.053 hours/ns, 21.281 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.285     | 46.285     | 46.285     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15819    | 0.15819    | 0.15819    |   0.0 |  0.34
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.47591    | 0.47591    | 0.47591    |   0.0 |  1.01
Other   |            | 0.07178    |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9669.00 ave        9669 max        9669 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        479257.0 ave      479257 max      479257 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479257
Ave neighs/atom = 59.907125
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 = 313.172080350841, Press = 3.14807566471893
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -36142.95    -36142.95   -36468.116   -36468.116    314.48855    314.48855    162855.76    162855.76    203.15337    203.15337 
   12000   -36138.729   -36138.729    -36464.31    -36464.31     314.8896     314.8896    162981.38    162981.38    -427.4638    -427.4638 
Loop time of 46.896 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.842 ns/day, 13.027 hours/ns, 21.324 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.303     | 46.303     | 46.303     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076017   | 0.076017   | 0.076017   |   0.0 |  0.16
Output  | 4.77e-05   | 4.77e-05   | 4.77e-05   |   0.0 |  0.00
Modify  | 0.45957    | 0.45957    | 0.45957    |   0.0 |  0.98
Other   |            | 0.05773    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9671.00 ave        9671 max        9671 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        479778.0 ave      479778 max      479778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479778
Ave neighs/atom = 59.972250
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 = 313.375276058026, Press = 4.47502871580261
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36138.729   -36138.729    -36464.31    -36464.31     314.8896     314.8896    162981.38    162981.38    -427.4638    -427.4638 
   13000    -36147.41    -36147.41   -36468.729   -36468.729    310.76838    310.76838    163002.09    163002.09   -397.86523   -397.86523 
Loop time of 49.7126 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.738 ns/day, 13.809 hours/ns, 20.116 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.865     | 48.865     | 48.865     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13461    | 0.13461    | 0.13461    |   0.0 |  0.27
Output  | 4.56e-05   | 4.56e-05   | 4.56e-05   |   0.0 |  0.00
Modify  | 0.67449    | 0.67449    | 0.67449    |   0.0 |  1.36
Other   |            | 0.03809    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9586.00 ave        9586 max        9586 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        479181.0 ave      479181 max      479181 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479181
Ave neighs/atom = 59.897625
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 = 313.348769649073, Press = 1.88084229976919
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -36147.41    -36147.41   -36468.729   -36468.729    310.76838    310.76838    163002.09    163002.09   -397.86523   -397.86523 
   14000   -36136.823   -36136.823   -36459.312   -36459.312    311.89892    311.89892       162966       162966    -201.5648    -201.5648 
Loop time of 46.1477 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.872 ns/day, 12.819 hours/ns, 21.670 timesteps/s
63.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.473     | 45.473     | 45.473     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091723   | 0.091723   | 0.091723   |   0.0 |  0.20
Output  | 4.84e-05   | 4.84e-05   | 4.84e-05   |   0.0 |  0.00
Modify  | 0.54026    | 0.54026    | 0.54026    |   0.0 |  1.17
Other   |            | 0.04271    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9521.00 ave        9521 max        9521 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        479674.0 ave      479674 max      479674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479674
Ave neighs/atom = 59.959250
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 = 313.374059095571, Press = 0.633681495552113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36136.823   -36136.823   -36459.312   -36459.312    311.89892    311.89892       162966       162966    -201.5648    -201.5648 
   15000   -36141.568   -36141.568    -36469.65    -36469.65     317.3091     317.3091    162953.42    162953.42   -132.50191   -132.50191 
Loop time of 44.6893 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.933 ns/day, 12.414 hours/ns, 22.377 timesteps/s
66.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.152     | 44.152     | 44.152     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071482   | 0.071482   | 0.071482   |   0.0 |  0.16
Output  | 4.23e-05   | 4.23e-05   | 4.23e-05   |   0.0 |  0.00
Modify  | 0.39847    | 0.39847    | 0.39847    |   0.0 |  0.89
Other   |            | 0.06763    |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9617.00 ave        9617 max        9617 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        479174.0 ave      479174 max      479174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479174
Ave neighs/atom = 59.896750
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 = 313.404105983232, Press = -0.531172305201546
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36141.568   -36141.568    -36469.65    -36469.65     317.3091     317.3091    162953.42    162953.42   -132.50191   -132.50191 
   16000    -36146.38    -36146.38   -36471.772   -36471.772    314.70667    314.70667    162900.96    162900.96    76.511254    76.511254 
Loop time of 41.3533 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.089 ns/day, 11.487 hours/ns, 24.182 timesteps/s
70.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.672     | 40.672     | 40.672     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13236    | 0.13236    | 0.13236    |   0.0 |  0.32
Output  | 6.25e-05   | 6.25e-05   | 6.25e-05   |   0.0 |  0.00
Modify  | 0.48806    | 0.48806    | 0.48806    |   0.0 |  1.18
Other   |            | 0.06091    |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9615.00 ave        9615 max        9615 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        479600.0 ave      479600 max      479600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479600
Ave neighs/atom = 59.950000
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 = 313.358740694622, Press = -0.826655938982536
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 12.83 | 12.83 | 12.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -36146.38    -36146.38   -36471.772   -36471.772    314.70667    314.70667    162900.96    162900.96    76.511254    76.511254 
   17000   -36140.134   -36140.134    -36463.53    -36463.53    312.77654    312.77654    162886.59    162886.59    -51.68478    -51.68478 
Loop time of 41.9251 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.061 ns/day, 11.646 hours/ns, 23.852 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.185     | 41.185     | 41.185     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16924    | 0.16924    | 0.16924    |   0.0 |  0.40
Output  | 4.59e-05   | 4.59e-05   | 4.59e-05   |   0.0 |  0.00
Modify  | 0.49216    | 0.49216    | 0.49216    |   0.0 |  1.17
Other   |            | 0.07844    |            |       |  0.19

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9635.00 ave        9635 max        9635 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        479960.0 ave      479960 max      479960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479960
Ave neighs/atom = 59.995000
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
162891.395741787

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0