# 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 = 0.002 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-XXXXXX8EyQBL/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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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   -36496.717   -36496.717    -36799.82    -36799.82       293.15       293.15    163115.76    163115.76    1984.7936    1984.7936 
    1000   -36163.129   -36163.129   -36469.967   -36469.967    296.76257    296.76257    162913.55    162913.55   -88.128479   -88.128479 
Loop time of 78.8148 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.096 ns/day, 21.893 hours/ns, 12.688 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.714     | 77.714     | 77.714     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29078    | 0.29078    | 0.29078    |   0.0 |  0.37
Output  | 6.52e-05   | 6.52e-05   | 6.52e-05   |   0.0 |  0.00
Modify  | 0.75923    | 0.75923    | 0.75923    |   0.0 |  0.96
Other   |            | 0.05092    |            |       |  0.06

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   -36163.129   -36163.129   -36469.967   -36469.967    296.76257    296.76257    162913.55    162913.55   -88.128479   -88.128479 
    2000    -36195.59    -36195.59   -36490.455   -36490.455    285.18273    285.18273    162739.31    162739.31    681.83231    681.83231 
Loop time of 68.4364 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.262 ns/day, 19.010 hours/ns, 14.612 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.572     | 67.572     | 67.572     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11956    | 0.11956    | 0.11956    |   0.0 |  0.17
Output  | 5.56e-05   | 5.56e-05   | 5.56e-05   |   0.0 |  0.00
Modify  | 0.70682    | 0.70682    | 0.70682    |   0.0 |  1.03
Other   |            | 0.03799    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9554.00 ave        9554 max        9554 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        479870.0 ave      479870 max      479870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479870
Ave neighs/atom = 59.983750
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    -36195.59    -36195.59   -36490.455   -36490.455    285.18273    285.18273    162739.31    162739.31    681.83231    681.83231 
    3000   -36177.275   -36177.275   -36486.897   -36486.897    299.45504    299.45504    162950.71    162950.71   -238.30018   -238.30018 
Loop time of 73.3755 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.178 ns/day, 20.382 hours/ns, 13.629 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.058     | 72.058     | 72.058     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21367    | 0.21367    | 0.21367    |   0.0 |  0.29
Output  | 5.92e-05   | 5.92e-05   | 5.92e-05   |   0.0 |  0.00
Modify  | 1.019      | 1.019      | 1.019      |   0.0 |  1.39
Other   |            | 0.08464    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9641.00 ave        9641 max        9641 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        480975.0 ave      480975 max      480975 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480975
Ave neighs/atom = 60.121875
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   -36177.275   -36177.275   -36486.897   -36486.897    299.45504    299.45504    162950.71    162950.71   -238.30018   -238.30018 
    4000   -36188.924   -36188.924   -36488.011   -36488.011    289.26524    289.26524    162885.91    162885.91   -212.83939   -212.83939 
Loop time of 77.1782 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.119 ns/day, 21.438 hours/ns, 12.957 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.125     | 76.125     | 76.125     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17928    | 0.17928    | 0.17928    |   0.0 |  0.23
Output  | 5.83e-05   | 5.83e-05   | 5.83e-05   |   0.0 |  0.00
Modify  | 0.83154    | 0.83154    | 0.83154    |   0.0 |  1.08
Other   |            | 0.04275    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9598.00 ave        9598 max        9598 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        480566.0 ave      480566 max      480566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480566
Ave neighs/atom = 60.070750
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   -36188.924   -36188.924   -36488.011   -36488.011    289.26524    289.26524    162885.91    162885.91   -212.83939   -212.83939 
    5000   -36185.062   -36185.062   -36488.407   -36488.407    293.38398    293.38398    162725.89    162725.89    654.72677    654.72677 
Loop time of 76.0516 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.136 ns/day, 21.125 hours/ns, 13.149 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    | 74.912     | 74.912     | 74.912     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1496     | 0.1496     | 0.1496     |   0.0 |  0.20
Output  | 6.09e-05   | 6.09e-05   | 6.09e-05   |   0.0 |  0.00
Modify  | 0.87253    | 0.87253    | 0.87253    |   0.0 |  1.15
Other   |            | 0.1177     |            |       |  0.15

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9683.00 ave        9683 max        9683 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        480039.0 ave      480039 max      480039 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480039
Ave neighs/atom = 60.004875
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 = 294.137024118528, Press = 152.858726740726
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   -36185.062   -36185.062   -36488.407   -36488.407    293.38398    293.38398    162725.89    162725.89    654.72677    654.72677 
    6000   -36183.769   -36183.769   -36489.219   -36489.219     295.4202     295.4202    162962.37    162962.37   -424.48576   -424.48576 
Loop time of 61.9848 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.394 ns/day, 17.218 hours/ns, 16.133 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.958     | 60.958     | 60.958     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14185    | 0.14185    | 0.14185    |   0.0 |  0.23
Output  | 7.44e-05   | 7.44e-05   | 7.44e-05   |   0.0 |  0.00
Modify  | 0.8079     | 0.8079     | 0.8079     |   0.0 |  1.30
Other   |            | 0.07719    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9724.00 ave        9724 max        9724 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        480746.0 ave      480746 max      480746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480746
Ave neighs/atom = 60.093250
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 = 292.773350465837, Press = 19.5724016093456
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   -36183.769   -36183.769   -36489.219   -36489.219     295.4202     295.4202    162962.37    162962.37   -424.48576   -424.48576 
    7000   -36189.731   -36189.731   -36488.756   -36488.756    289.20612    289.20612    162859.83    162859.83   -211.21078   -211.21078 
Loop time of 44.3131 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.950 ns/day, 12.309 hours/ns, 22.567 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.632     | 43.632     | 43.632     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14441    | 0.14441    | 0.14441    |   0.0 |  0.33
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.49502    | 0.49502    | 0.49502    |   0.0 |  1.12
Other   |            | 0.04138    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9587.00 ave        9587 max        9587 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        479989.0 ave      479989 max      479989 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479989
Ave neighs/atom = 59.998625
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 = 293.147126582905, Press = 4.67764201119336
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   -36189.731   -36189.731   -36488.756   -36488.756    289.20612    289.20612    162859.83    162859.83   -211.21078   -211.21078 
    8000   -36181.997   -36181.997   -36485.294   -36485.294      293.338      293.338    162893.66    162893.66   -285.12626   -285.12626 
Loop time of 41.7108 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.071 ns/day, 11.586 hours/ns, 23.975 timesteps/s
70.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.105     | 41.105     | 41.105     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074071   | 0.074071   | 0.074071   |   0.0 |  0.18
Output  | 6.61e-05   | 6.61e-05   | 6.61e-05   |   0.0 |  0.00
Modify  | 0.47484    | 0.47484    | 0.47484    |   0.0 |  1.14
Other   |            | 0.05727    |            |       |  0.14

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:        480169.0 ave      480169 max      480169 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480169
Ave neighs/atom = 60.021125
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 = 293.097139825106, Press = 4.27210514820742
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   -36181.997   -36181.997   -36485.294   -36485.294      293.338      293.338    162893.66    162893.66   -285.12626   -285.12626 
    9000   -36190.588   -36190.588   -36490.382   -36490.382    289.95022    289.95022    162947.69    162947.69   -340.74172   -340.74172 
Loop time of 45.2616 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.909 ns/day, 12.573 hours/ns, 22.094 timesteps/s
64.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.48      | 44.48      | 44.48      |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14349    | 0.14349    | 0.14349    |   0.0 |  0.32
Output  | 3.9e-05    | 3.9e-05    | 3.9e-05    |   0.0 |  0.00
Modify  | 0.60047    | 0.60047    | 0.60047    |   0.0 |  1.33
Other   |            | 0.03754    |            |       |  0.08

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:        480048.0 ave      480048 max      480048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480048
Ave neighs/atom = 60.006000
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 = 293.123426134925, Press = -0.694832075264167
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   -36190.588   -36190.588   -36490.382   -36490.382    289.95022    289.95022    162947.69    162947.69   -340.74172   -340.74172 
   10000   -36182.686   -36182.686   -36485.519   -36485.519    292.88888    292.88888    162785.24    162785.24      377.003      377.003 
Loop time of 45.088 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.916 ns/day, 12.524 hours/ns, 22.179 timesteps/s
64.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.318     | 44.318     | 44.318     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15395    | 0.15395    | 0.15395    |   0.0 |  0.34
Output  | 4.8e-05    | 4.8e-05    | 4.8e-05    |   0.0 |  0.00
Modify  | 0.57811    | 0.57811    | 0.57811    |   0.0 |  1.28
Other   |            | 0.03737    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9566.00 ave        9566 max        9566 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        480173.0 ave      480173 max      480173 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480173
Ave neighs/atom = 60.021625
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 = 293.1455986882, Press = 2.2777324460301
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   -36182.686   -36182.686   -36485.519   -36485.519    292.88888    292.88888    162785.24    162785.24      377.003      377.003 
   11000   -36185.466   -36185.466   -36486.963   -36486.963    291.59671    291.59671    162968.91    162968.91   -355.28708   -355.28708 
Loop time of 45.9697 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.879 ns/day, 12.769 hours/ns, 21.753 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    | 45.359     | 45.359     | 45.359     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11498    | 0.11498    | 0.11498    |   0.0 |  0.25
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.45521    | 0.45521    | 0.45521    |   0.0 |  0.99
Other   |            | 0.0405     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9712.00 ave        9712 max        9712 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        480479.0 ave      480479 max      480479 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480479
Ave neighs/atom = 60.059875
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 = 293.149239539642, Press = 3.67805994522028
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   -36185.466   -36185.466   -36486.963   -36486.963    291.59671    291.59671    162968.91    162968.91   -355.28708   -355.28708 
   12000   -36184.257   -36184.257    -36486.16    -36486.16     291.9888     291.9888    163060.23    163060.23   -905.59709   -905.59709 
Loop time of 48.8935 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.767 ns/day, 13.582 hours/ns, 20.453 timesteps/s
59.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.128     | 48.128     | 48.128     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14969    | 0.14969    | 0.14969    |   0.0 |  0.31
Output  | 6.52e-05   | 6.52e-05   | 6.52e-05   |   0.0 |  0.00
Modify  | 0.56929    | 0.56929    | 0.56929    |   0.0 |  1.16
Other   |            | 0.04627    |            |       |  0.09

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:        480161.0 ave      480161 max      480161 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480161
Ave neighs/atom = 60.020125
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 = 293.355252117271, Press = -1.42046800845581
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   -36184.257   -36184.257    -36486.16    -36486.16     291.9888     291.9888    163060.23    163060.23   -905.59709   -905.59709 
   13000   -36182.722   -36182.722   -36485.435   -36485.435    292.77288    292.77288    162820.44    162820.44    243.35768    243.35768 
Loop time of 46.2692 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.867 ns/day, 12.853 hours/ns, 21.613 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.569     | 45.569     | 45.569     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10338    | 0.10338    | 0.10338    |   0.0 |  0.22
Output  | 5.46e-05   | 5.46e-05   | 5.46e-05   |   0.0 |  0.00
Modify  | 0.51945    | 0.51945    | 0.51945    |   0.0 |  1.12
Other   |            | 0.07765    |            |       |  0.17

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9601.00 ave        9601 max        9601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        479752.0 ave      479752 max      479752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 479752
Ave neighs/atom = 59.969000
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 = 293.307089679588, Press = -0.687416076269234
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   -36182.722   -36182.722   -36485.435   -36485.435    292.77288    292.77288    162820.44    162820.44    243.35768    243.35768 
   14000   -36190.069   -36190.069   -36489.968   -36489.968    290.05195    290.05195    162851.04    162851.04   -16.599973   -16.599973 
Loop time of 44.6609 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.935 ns/day, 12.406 hours/ns, 22.391 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.067     | 44.067     | 44.067     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092287   | 0.092287   | 0.092287   |   0.0 |  0.21
Output  | 4.8e-05    | 4.8e-05    | 4.8e-05    |   0.0 |  0.00
Modify  | 0.44456    | 0.44456    | 0.44456    |   0.0 |  1.00
Other   |            | 0.05738    |            |       |  0.13

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9692.00 ave        9692 max        9692 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        480458.0 ave      480458 max      480458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 480458
Ave neighs/atom = 60.057250
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
162868.416866236

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0