# 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-XXXXXX37pCtM/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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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   -15303.706   -15303.706     -15444.9     -15444.9       273.15       273.15    71467.658    71467.658    2110.2393    2110.2393 
    1000   -15160.662   -15160.662   -15308.471   -15308.471    285.94509    285.94509    72620.719    72620.719   -784.36032   -784.36032 
Loop time of 17.6476 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.896 ns/day, 4.902 hours/ns, 56.665 timesteps/s
90.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.411     | 17.411     | 17.411     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040693   | 0.040693   | 0.040693   |   0.0 |  0.23
Output  | 5.83e-05   | 5.83e-05   | 5.83e-05   |   0.0 |  0.00
Modify  | 0.17502    | 0.17502    | 0.17502    |   0.0 |  0.99
Other   |            | 0.02057    |            |       |  0.12

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   -15160.662   -15160.662   -15308.471   -15308.471    285.94509    285.94509    72620.719    72620.719   -784.36032   -784.36032 
    2000    -15177.87    -15177.87   -15313.807   -15313.807    262.98006    262.98006     72524.15     72524.15    356.64711    356.64711 
Loop time of 20.5802 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.198 ns/day, 5.717 hours/ns, 48.590 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.288     | 20.288     | 20.288     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041484   | 0.041484   | 0.041484   |   0.0 |  0.20
Output  | 5.09e-05   | 5.09e-05   | 5.09e-05   |   0.0 |  0.00
Modify  | 0.22983    | 0.22983    | 0.22983    |   0.0 |  1.12
Other   |            | 0.02082    |            |       |  0.10

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:        269525.0 ave      269525 max      269525 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269525
Ave neighs/atom = 67.381250
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    -15177.87    -15177.87   -15313.807   -15313.807    262.98006    262.98006     72524.15     72524.15    356.64711    356.64711 
    3000   -15169.364   -15169.364   -15310.433   -15310.433    272.90584    272.90584    72577.681    72577.681   -180.51552   -180.51552 
Loop time of 21.4577 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.027 ns/day, 5.960 hours/ns, 46.603 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.199     | 21.199     | 21.199     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043283   | 0.043283   | 0.043283   |   0.0 |  0.20
Output  | 5.17e-05   | 5.17e-05   | 5.17e-05   |   0.0 |  0.00
Modify  | 0.19459    | 0.19459    | 0.19459    |   0.0 |  0.91
Other   |            | 0.02096    |            |       |  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:        269632.0 ave      269632 max      269632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269632
Ave neighs/atom = 67.408000
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   -15169.364   -15169.364   -15310.433   -15310.433    272.90584    272.90584    72577.681    72577.681   -180.51552   -180.51552 
    4000   -15167.245   -15167.245   -15310.361   -15310.361    276.86837    276.86837    72554.435    72554.435    294.93666    294.93666 
Loop time of 20.7235 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.169 ns/day, 5.757 hours/ns, 48.254 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.482     | 20.482     | 20.482     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042002   | 0.042002   | 0.042002   |   0.0 |  0.20
Output  | 4.9e-05    | 4.9e-05    | 4.9e-05    |   0.0 |  0.00
Modify  | 0.17838    | 0.17838    | 0.17838    |   0.0 |  0.86
Other   |            | 0.02113    |            |       |  0.10

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:        269574.0 ave      269574 max      269574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269574
Ave neighs/atom = 67.393500
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   -15167.245   -15167.245   -15310.361   -15310.361    276.86837    276.86837    72554.435    72554.435    294.93666    294.93666 
    5000   -15171.163   -15171.163   -15314.838   -15314.838    277.95076    277.95076    72576.893    72576.893   -798.11892   -798.11892 
Loop time of 21.0768 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.099 ns/day, 5.855 hours/ns, 47.445 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.844     | 20.844     | 20.844     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042189   | 0.042189   | 0.042189   |   0.0 |  0.20
Output  | 7.43e-05   | 7.43e-05   | 7.43e-05   |   0.0 |  0.00
Modify  | 0.16965    | 0.16965    | 0.16965    |   0.0 |  0.80
Other   |            | 0.02073    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5994.00 ave        5994 max        5994 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269487.0 ave      269487 max      269487 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269487
Ave neighs/atom = 67.371750
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 = 276.299373580879, Press = 78.0060481108405
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   -15171.163   -15171.163   -15314.838   -15314.838    277.95076    277.95076    72576.893    72576.893   -798.11892   -798.11892 
    6000   -15172.447   -15172.447   -15315.231   -15315.231    276.22639    276.22639    72535.762    72535.762    31.912723    31.912723 
Loop time of 20.6587 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.182 ns/day, 5.739 hours/ns, 48.406 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.396     | 20.396     | 20.396     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041001   | 0.041001   | 0.041001   |   0.0 |  0.20
Output  | 3.34e-05   | 3.34e-05   | 3.34e-05   |   0.0 |  0.00
Modify  | 0.20078    | 0.20078    | 0.20078    |   0.0 |  0.97
Other   |            | 0.02035    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5970.00 ave        5970 max        5970 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269537.0 ave      269537 max      269537 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269537
Ave neighs/atom = 67.384250
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 = 272.956788736087, Press = 39.9175760435221
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   -15172.447   -15172.447   -15315.231   -15315.231    276.22639    276.22639    72535.762    72535.762    31.912723    31.912723 
    7000   -15169.044   -15169.044   -15310.646   -15310.646    273.93841    273.93841    72456.872    72456.872    2418.9028    2418.9028 
Loop time of 19.0269 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.541 ns/day, 5.285 hours/ns, 52.557 timesteps/s
90.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.79      | 18.79      | 18.79      |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04159    | 0.04159    | 0.04159    |   0.0 |  0.22
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.17476    | 0.17476    | 0.17476    |   0.0 |  0.92
Other   |            | 0.02085    |            |       |  0.11

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:        269546.0 ave      269546 max      269546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269546
Ave neighs/atom = 67.386500
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 = 273.067549655125, Press = 15.8159607054829
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   -15169.044   -15169.044   -15310.646   -15310.646    273.93841    273.93841    72456.872    72456.872    2418.9028    2418.9028 
    8000   -15170.398   -15170.398    -15311.82    -15311.82    273.59173    273.59173    72568.805    72568.805   -272.27265   -272.27265 
Loop time of 18.6681 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.628 ns/day, 5.186 hours/ns, 53.567 timesteps/s
94.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.398     | 18.398     | 18.398     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042038   | 0.042038   | 0.042038   |   0.0 |  0.23
Output  | 2.83e-05   | 2.83e-05   | 2.83e-05   |   0.0 |  0.00
Modify  | 0.2062     | 0.2062     | 0.2062     |   0.0 |  1.10
Other   |            | 0.02235    |            |       |  0.12

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:        269580.0 ave      269580 max      269580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269580
Ave neighs/atom = 67.395000
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 = 272.869762115498, Press = 5.57813116313304
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   -15170.398   -15170.398    -15311.82    -15311.82    273.59173    273.59173    72568.805    72568.805   -272.27265   -272.27265 
    9000   -15171.137   -15171.137    -15310.83    -15310.83    270.24616    270.24616    72550.712    72550.712    305.62423    305.62423 
Loop time of 19.8301 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.357 ns/day, 5.508 hours/ns, 50.428 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    | 19.575     | 19.575     | 19.575     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041786   | 0.041786   | 0.041786   |   0.0 |  0.21
Output  | 3.27e-05   | 3.27e-05   | 3.27e-05   |   0.0 |  0.00
Modify  | 0.19049    | 0.19049    | 0.19049    |   0.0 |  0.96
Other   |            | 0.02321    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5982.00 ave        5982 max        5982 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269588.0 ave      269588 max      269588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269588
Ave neighs/atom = 67.397000
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 = 273.043144547345, Press = 3.6960953148278
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   -15171.137   -15171.137    -15310.83    -15310.83    270.24616    270.24616    72550.712    72550.712    305.62423    305.62423 
   10000   -15168.615   -15168.615   -15313.312   -15313.312    279.92725    279.92725    72627.289    72627.289   -1788.0475   -1788.0475 
Loop time of 20.9464 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.125 ns/day, 5.818 hours/ns, 47.741 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.668     | 20.668     | 20.668     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06185    | 0.06185    | 0.06185    |   0.0 |  0.30
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.19602    | 0.19602    | 0.19602    |   0.0 |  0.94
Other   |            | 0.02079    |            |       |  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:        269584.0 ave      269584 max      269584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269584
Ave neighs/atom = 67.396000
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 = 273.197665614294, Press = 1.9302781325738
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   -15168.615   -15168.615   -15313.312   -15313.312    279.92725    279.92725    72627.289    72627.289   -1788.0475   -1788.0475 
   11000    -15166.55    -15166.55   -15309.114   -15309.114    275.79845    275.79845    72614.756    72614.756   -724.18683   -724.18683 
Loop time of 20.2461 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.267 ns/day, 5.624 hours/ns, 49.392 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.92      | 19.92      | 19.92      |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043347   | 0.043347   | 0.043347   |   0.0 |  0.21
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.26193    | 0.26193    | 0.26193    |   0.0 |  1.29
Other   |            | 0.02083    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6015.00 ave        6015 max        6015 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269525.0 ave      269525 max      269525 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269525
Ave neighs/atom = 67.381250
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 = 273.098146825274, Press = 6.71632171227572
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    -15166.55    -15166.55   -15309.114   -15309.114    275.79845    275.79845    72614.756    72614.756   -724.18683   -724.18683 
   12000   -15169.564   -15169.564   -15310.394   -15310.394    272.44478    272.44478    72538.584    72538.584    606.90976    606.90976 
Loop time of 19.1034 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.523 ns/day, 5.307 hours/ns, 52.347 timesteps/s
89.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.783     | 18.783     | 18.783     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041081   | 0.041081   | 0.041081   |   0.0 |  0.22
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.23643    | 0.23643    | 0.23643    |   0.0 |  1.24
Other   |            | 0.04277    |            |       |  0.22

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6002.00 ave        6002 max        6002 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269492.0 ave      269492 max      269492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269492
Ave neighs/atom = 67.373000
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 = 273.147269122266, Press = 3.04236972960047
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   -15169.564   -15169.564   -15310.394   -15310.394    272.44478    272.44478    72538.584    72538.584    606.90976    606.90976 
   13000   -15172.718   -15172.718   -15311.787   -15311.787     269.0384     269.0384    72501.806    72501.806    1280.4772    1280.4772 
Loop time of 20.6102 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.192 ns/day, 5.725 hours/ns, 48.520 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.343     | 20.343     | 20.343     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042897   | 0.042897   | 0.042897   |   0.0 |  0.21
Output  | 3.24e-05   | 3.24e-05   | 3.24e-05   |   0.0 |  0.00
Modify  | 0.20307    | 0.20307    | 0.20307    |   0.0 |  0.99
Other   |            | 0.02075    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6034.00 ave        6034 max        6034 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269623.0 ave      269623 max      269623 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269623
Ave neighs/atom = 67.405750
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 = 273.25811397064, Press = 3.25351913393309
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   -15172.718   -15172.718   -15311.787   -15311.787     269.0384     269.0384    72501.806    72501.806    1280.4772    1280.4772 
   14000   -15171.432   -15171.432   -15312.069   -15312.069     272.0711     272.0711    72548.023    72548.023    168.05109    168.05109 
Loop time of 20.8909 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.136 ns/day, 5.803 hours/ns, 47.868 timesteps/s
83.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.579     | 20.579     | 20.579     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070085   | 0.070085   | 0.070085   |   0.0 |  0.34
Output  | 4.21e-05   | 4.21e-05   | 4.21e-05   |   0.0 |  0.00
Modify  | 0.21589    | 0.21589    | 0.21589    |   0.0 |  1.03
Other   |            | 0.02582    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5985.00 ave        5985 max        5985 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269601.0 ave      269601 max      269601 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269601
Ave neighs/atom = 67.400250
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 = 273.257295725633, Press = -2.71105184214914
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   -15171.432   -15171.432   -15312.069   -15312.069     272.0711     272.0711    72548.023    72548.023    168.05109    168.05109 
   15000   -15170.059   -15170.059   -15309.166   -15309.166     269.1121     269.1121    72612.466    72612.466   -876.37535   -876.37535 
Loop time of 20.406 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.234 ns/day, 5.668 hours/ns, 49.005 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.165     | 20.165     | 20.165     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042223   | 0.042223   | 0.042223   |   0.0 |  0.21
Output  | 3.92e-05   | 3.92e-05   | 3.92e-05   |   0.0 |  0.00
Modify  | 0.17839    | 0.17839    | 0.17839    |   0.0 |  0.87
Other   |            | 0.02049    |            |       |  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:        269504.0 ave      269504 max      269504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269504
Ave neighs/atom = 67.376000
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
72557.9305937904

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0