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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.149889349937439*${_u_distance}
variable latticeconst_converted equal 4.149889349937439*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.14988934993744
Lattice spacing in x,y,z = 4.1498893 4.1498893 4.1498893
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 (41.498893 41.498893 41.498893)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

kim_interactions Au
#=== BEGIN kim_interactions ==================================
variable kim_periodic equal 1
pair_style adp
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXH4xeuL/Si_Au_Al.adp.txt Au
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 71467.6581403221    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 71467.6581403221/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 71467.6581403221/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 71467.6581403221/(1*1*${_u_distance})
variable      V0_metal equal 71467.6581403221/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 71467.6581403221*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 71467.6581403221 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 = 11 11 11
  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) = 6.859 | 6.859 | 6.859 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15283.029   -15283.029     -15444.9     -15444.9       313.15       313.15    71467.658    71467.658    2419.2586    2419.2586 
    1000   -15117.708   -15117.708   -15285.843   -15285.843    325.26752    325.26752    72723.373    72723.373    387.94107    387.94107 
Loop time of 20.3755 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.240 ns/day, 5.660 hours/ns, 49.079 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.024     | 20.024     | 20.024     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090927   | 0.090927   | 0.090927   |   0.0 |  0.45
Output  | 7.45e-05   | 7.45e-05   | 7.45e-05   |   0.0 |  0.00
Modify  | 0.23876    | 0.23876    | 0.23876    |   0.0 |  1.17
Other   |            | 0.02126    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        268000.0 ave      268000 max      268000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268000
Ave neighs/atom = 67.000000
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) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15117.708   -15117.708   -15285.843   -15285.843    325.26752    325.26752    72723.373    72723.373    387.94107    387.94107 
    2000   -15137.291   -15137.291   -15293.116   -15293.116    301.45485    301.45485    72641.971    72641.971    883.51105    883.51105 
Loop time of 20.9386 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.126 ns/day, 5.816 hours/ns, 47.759 timesteps/s
83.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.652     | 20.652     | 20.652     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04172    | 0.04172    | 0.04172    |   0.0 |  0.20
Output  | 4.86e-05   | 4.86e-05   | 4.86e-05   |   0.0 |  0.00
Modify  | 0.20622    | 0.20622    | 0.20622    |   0.0 |  0.98
Other   |            | 0.03903    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6025.00 ave        6025 max        6025 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269407.0 ave      269407 max      269407 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269407
Ave neighs/atom = 67.351750
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) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15137.291   -15137.291   -15293.116   -15293.116    301.45485    301.45485    72641.971    72641.971    883.51105    883.51105 
    3000   -15129.082   -15129.082   -15290.724   -15290.724    312.70824    312.70824    72691.883    72691.883    336.95534    336.95534 
Loop time of 20.6294 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.188 ns/day, 5.730 hours/ns, 48.474 timesteps/s
86.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.396     | 20.396     | 20.396     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041791   | 0.041791   | 0.041791   |   0.0 |  0.20
Output  | 5.21e-05   | 5.21e-05   | 5.21e-05   |   0.0 |  0.00
Modify  | 0.17064    | 0.17064    | 0.17064    |   0.0 |  0.83
Other   |            | 0.02121    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6045.00 ave        6045 max        6045 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269523.0 ave      269523 max      269523 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269523
Ave neighs/atom = 67.380750
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) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15129.082   -15129.082   -15290.724   -15290.724    312.70824    312.70824    72691.883    72691.883    336.95534    336.95534 
    4000   -15125.479   -15125.479   -15288.632   -15288.632    315.62914    315.62914    72720.988    72720.988     -75.1957     -75.1957 
Loop time of 22.1766 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.896 ns/day, 6.160 hours/ns, 45.093 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.89      | 21.89      | 21.89      |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04324    | 0.04324    | 0.04324    |   0.0 |  0.19
Output  | 5.2e-05    | 5.2e-05    | 5.2e-05    |   0.0 |  0.00
Modify  | 0.21223    | 0.21223    | 0.21223    |   0.0 |  0.96
Other   |            | 0.03096    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6060.00 ave        6060 max        6060 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269459.0 ave      269459 max      269459 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269459
Ave neighs/atom = 67.364750
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) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15125.479   -15125.479   -15288.632   -15288.632    315.62914    315.62914    72720.988    72720.988     -75.1957     -75.1957 
    5000   -15129.192   -15129.192   -15293.137   -15293.137    317.16334    317.16334    72717.634    72717.634   -550.17694   -550.17694 
Loop time of 19.497 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.431 ns/day, 5.416 hours/ns, 51.290 timesteps/s
88.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.237     | 19.237     | 19.237     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044075   | 0.044075   | 0.044075   |   0.0 |  0.23
Output  | 7.65e-05   | 7.65e-05   | 7.65e-05   |   0.0 |  0.00
Modify  | 0.19493    | 0.19493    | 0.19493    |   0.0 |  1.00
Other   |            | 0.02128    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6035.00 ave        6035 max        6035 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269320.0 ave      269320 max      269320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269320
Ave neighs/atom = 67.330000
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 = 317.031444443995, Press = 260.655172487198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15129.192   -15129.192   -15293.137   -15293.137    317.16334    317.16334    72717.634    72717.634   -550.17694   -550.17694 
    6000   -15132.621   -15132.621   -15292.055   -15292.055     308.4365     308.4365    72683.581    72683.581    295.00605    295.00605 
Loop time of 19.8035 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.363 ns/day, 5.501 hours/ns, 50.496 timesteps/s
87.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.522     | 19.522     | 19.522     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042161   | 0.042161   | 0.042161   |   0.0 |  0.21
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.21772    | 0.21772    | 0.21772    |   0.0 |  1.10
Other   |            | 0.02146    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6007.00 ave        6007 max        6007 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269436.0 ave      269436 max      269436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269436
Ave neighs/atom = 67.359000
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 = 312.929767620009, Press = 42.0026394543477
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15132.621   -15132.621   -15292.055   -15292.055     308.4365     308.4365    72683.581    72683.581    295.00605    295.00605 
    7000   -15128.692   -15128.692   -15293.416   -15293.416    318.66969    318.66969    72708.242    72708.242   -403.34224   -403.34224 
Loop time of 22.0033 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.927 ns/day, 6.112 hours/ns, 45.448 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.737     | 21.737     | 21.737     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042009   | 0.042009   | 0.042009   |   0.0 |  0.19
Output  | 4.11e-05   | 4.11e-05   | 4.11e-05   |   0.0 |  0.00
Modify  | 0.20301    | 0.20301    | 0.20301    |   0.0 |  0.92
Other   |            | 0.0214     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6053.00 ave        6053 max        6053 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269437.0 ave      269437 max      269437 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269437
Ave neighs/atom = 67.359250
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 = 313.003924854638, Press = -5.11037242959648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15128.692   -15128.692   -15293.416   -15293.416    318.66969    318.66969    72708.242    72708.242   -403.34224   -403.34224 
    8000   -15125.627   -15125.627   -15290.489   -15290.489    318.93748    318.93748    72714.175    72714.175   -131.16203   -131.16203 
Loop time of 18.7788 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.601 ns/day, 5.216 hours/ns, 53.251 timesteps/s
92.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.518     | 18.518     | 18.518     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041805   | 0.041805   | 0.041805   |   0.0 |  0.22
Output  | 2.68e-05   | 2.68e-05   | 2.68e-05   |   0.0 |  0.00
Modify  | 0.19765    | 0.19765    | 0.19765    |   0.0 |  1.05
Other   |            | 0.02152    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6013.00 ave        6013 max        6013 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269356.0 ave      269356 max      269356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269356
Ave neighs/atom = 67.339000
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 = 312.921860530225, Press = 6.5785385309152
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15125.627   -15125.627   -15290.489   -15290.489    318.93748    318.93748    72714.175    72714.175   -131.16203   -131.16203 
    9000   -15128.849   -15128.849   -15292.344   -15292.344     316.2934     316.2934    72726.669    72726.669   -677.53332   -677.53332 
Loop time of 19.3045 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.476 ns/day, 5.362 hours/ns, 51.801 timesteps/s
90.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.045     | 19.045     | 19.045     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041644   | 0.041644   | 0.041644   |   0.0 |  0.22
Output  | 3.07e-05   | 3.07e-05   | 3.07e-05   |   0.0 |  0.00
Modify  | 0.19706    | 0.19706    | 0.19706    |   0.0 |  1.02
Other   |            | 0.02127    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6013.00 ave        6013 max        6013 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269543.0 ave      269543 max      269543 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269543
Ave neighs/atom = 67.385750
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 = 313.086176750973, Press = 8.38904755127001
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15128.849   -15128.849   -15292.344   -15292.344     316.2934     316.2934    72726.669    72726.669   -677.53332   -677.53332 
   10000   -15131.228   -15131.228   -15292.984   -15292.984    312.92835    312.92835    72717.524    72717.524   -635.21652   -635.21652 
Loop time of 20.1766 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.282 ns/day, 5.605 hours/ns, 49.562 timesteps/s
86.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.918     | 19.918     | 19.918     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041491   | 0.041491   | 0.041491   |   0.0 |  0.21
Output  | 5.82e-05   | 5.82e-05   | 5.82e-05   |   0.0 |  0.00
Modify  | 0.17585    | 0.17585    | 0.17585    |   0.0 |  0.87
Other   |            | 0.04125    |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6036.00 ave        6036 max        6036 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269413.0 ave      269413 max      269413 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269413
Ave neighs/atom = 67.353250
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 = 312.800620871253, Press = -1.10967690478008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15131.228   -15131.228   -15292.984   -15292.984    312.92835    312.92835    72717.524    72717.524   -635.21652   -635.21652 
   11000   -15129.625   -15129.625   -15290.668   -15290.668    311.54839    311.54839    72751.449    72751.449   -1041.1403   -1041.1403 
Loop time of 21.8605 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.952 ns/day, 6.072 hours/ns, 45.745 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.491     | 21.491     | 21.491     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087779   | 0.087779   | 0.087779   |   0.0 |  0.40
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.2591     | 0.2591     | 0.2591     |   0.0 |  1.19
Other   |            | 0.02221    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6013.00 ave        6013 max        6013 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269467.0 ave      269467 max      269467 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269467
Ave neighs/atom = 67.366750
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 = 312.872878680303, Press = -5.93603478716381
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15129.625   -15129.625   -15290.668   -15290.668    311.54839    311.54839    72751.449    72751.449   -1041.1403   -1041.1403 
   12000   -15125.577   -15125.577   -15290.199   -15290.199    318.47334    318.47334    72720.812    72720.812   -303.92146   -303.92146 
Loop time of 21.2862 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.059 ns/day, 5.913 hours/ns, 46.979 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.984     | 20.984     | 20.984     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041626   | 0.041626   | 0.041626   |   0.0 |  0.20
Output  | 2.9e-05    | 2.9e-05    | 2.9e-05    |   0.0 |  0.00
Modify  | 0.23875    | 0.23875    | 0.23875    |   0.0 |  1.12
Other   |            | 0.02152    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6009.00 ave        6009 max        6009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269417.0 ave      269417 max      269417 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269417
Ave neighs/atom = 67.354250
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 = 312.778841813166, Press = -1.60930451296384
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15125.577   -15125.577   -15290.199   -15290.199    318.47334    318.47334    72720.812    72720.812   -303.92146   -303.92146 
   13000   -15130.117   -15130.117   -15290.098   -15290.098    309.49409    309.49409    72769.349    72769.349   -1275.5284   -1275.5284 
Loop time of 20.3187 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.252 ns/day, 5.644 hours/ns, 49.216 timesteps/s
85.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.965     | 19.965     | 19.965     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11162    | 0.11162    | 0.11162    |   0.0 |  0.55
Output  | 4.6e-05    | 4.6e-05    | 4.6e-05    |   0.0 |  0.00
Modify  | 0.22086    | 0.22086    | 0.22086    |   0.0 |  1.09
Other   |            | 0.02114    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6022.00 ave        6022 max        6022 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269422.0 ave      269422 max      269422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269422
Ave neighs/atom = 67.355500
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 = 312.910993571537, Press = -2.15143278475723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15130.117   -15130.117   -15290.098   -15290.098    309.49409    309.49409    72769.349    72769.349   -1275.5284   -1275.5284 
   14000   -15131.617   -15131.617   -15293.265   -15293.265    312.72051    312.72051    72685.108    72685.108    54.847244    54.847244 
Loop time of 20.8808 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.138 ns/day, 5.800 hours/ns, 47.891 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.601     | 20.601     | 20.601     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041445   | 0.041445   | 0.041445   |   0.0 |  0.20
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.21668    | 0.21668    | 0.21668    |   0.0 |  1.04
Other   |            | 0.02119    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6025.00 ave        6025 max        6025 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269380.0 ave      269380 max      269380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269380
Ave neighs/atom = 67.345000
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 = 312.851993909923, Press = 1.2630028731749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15131.617   -15131.617   -15293.265   -15293.265    312.72051    312.72051    72685.108    72685.108    54.847244    54.847244 
   15000   -15130.719   -15130.719   -15293.056   -15293.056    314.05157    314.05157    72713.697    72713.697   -513.60518   -513.60518 
Loop time of 20.4412 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.227 ns/day, 5.678 hours/ns, 48.921 timesteps/s
85.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.156     | 20.156     | 20.156     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068947   | 0.068947   | 0.068947   |   0.0 |  0.34
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.19516    | 0.19516    | 0.19516    |   0.0 |  0.95
Other   |            | 0.0213     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6031.00 ave        6031 max        6031 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269401.0 ave      269401 max      269401 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269401
Ave neighs/atom = 67.350250
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
72698.6865301029

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0