# 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 4.080000087618828*${_u_distance}
variable latticeconst_converted equal 4.080000087618828*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08000008761883
Lattice spacing in x,y,z = 4.0800001 4.0800001 4.0800001
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 (40.800001 40.800001 40.800001)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.800001 40.800001 40.800001)
  create_atoms CPU = 0.005 seconds

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

kim_interactions Au

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Au
#=== BEGIN kim interactions ==================================
variable kim_update equal 0
variable kim_periodic equal 1
pair_style adp
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXFngWkf/AuRh.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 67917.3163756143    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3163756143/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3163756143/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3163756143/(1*1*${_u_distance})
variable      V0_metal equal 67917.3163756143/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67917.3163756143*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67917.3163756143 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

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/SM_066295357485_000#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 9.3498742
  ghost atom cutoff = 9.3498742
  binsize = 4.6749371, bins = 9 9 9
  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
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15098.806   -15098.806       -15240       -15240       273.15       273.15    67917.316    67917.316    2220.4934    2220.4934 
    1000    -14944.59    -14944.59   -15088.474   -15088.474     278.3534     278.3534    68893.901    68893.901    -1257.616    -1257.616 
Loop time of 128.766 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.671 ns/day, 35.768 hours/ns, 7.766 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.71     | 127.71     | 127.71     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21025    | 0.21025    | 0.21025    |   0.0 |  0.16
Output  | 0.00022872 | 0.00022872 | 0.00022872 |   0.0 |  0.00
Modify  | 0.74006    | 0.74006    | 0.74006    |   0.0 |  0.57
Other   |            | 0.1088     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        400000.0 ave      400000 max      400000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 400000
Ave neighs/atom = 100.00000
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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -14944.59    -14944.59   -15088.474   -15088.474     278.3534     278.3534    68893.901    68893.901    -1257.616    -1257.616 
    2000   -14958.864   -14958.864   -15103.167   -15103.167    279.16314    279.16314    68767.553    68767.553   -194.58775   -194.58775 
Loop time of 137.62 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.628 ns/day, 38.228 hours/ns, 7.266 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.48     | 136.48     | 136.48     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22176    | 0.22176    | 0.22176    |   0.0 |  0.16
Output  | 0.00037505 | 0.00037505 | 0.00037505 |   0.0 |  0.00
Modify  | 0.79793    | 0.79793    | 0.79793    |   0.0 |  0.58
Other   |            | 0.1162     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        396628.0 ave      396628 max      396628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 396628
Ave neighs/atom = 99.157000
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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -14958.864   -14958.864   -15103.167   -15103.167    279.16314    279.16314    68767.553    68767.553   -194.58775   -194.58775 
    3000   -14955.942   -14955.942   -15097.988   -15097.988    274.79618    274.79618    68811.797    68811.797   -572.87289   -572.87289 
Loop time of 132.382 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.653 ns/day, 36.773 hours/ns, 7.554 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.31     | 131.31     | 131.31     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21209    | 0.21209    | 0.21209    |   0.0 |  0.16
Output  | 0.00025043 | 0.00025043 | 0.00025043 |   0.0 |  0.00
Modify  | 0.75093    | 0.75093    | 0.75093    |   0.0 |  0.57
Other   |            | 0.1112     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397501.0 ave      397501 max      397501 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397501
Ave neighs/atom = 99.375250
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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14955.942   -14955.942   -15097.988   -15097.988    274.79618    274.79618    68811.797    68811.797   -572.87289   -572.87289 
    4000   -14959.964   -14959.964    -15098.31    -15098.31    267.64032    267.64032    68819.643    68819.643   -865.46331   -865.46331 
Loop time of 139.394 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.620 ns/day, 38.721 hours/ns, 7.174 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.34     | 138.34     | 138.34     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21155    | 0.21155    | 0.21155    |   0.0 |  0.15
Output  | 0.00021815 | 0.00021815 | 0.00021815 |   0.0 |  0.00
Modify  | 0.73421    | 0.73421    | 0.73421    |   0.0 |  0.53
Other   |            | 0.1079     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397205.0 ave      397205 max      397205 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397205
Ave neighs/atom = 99.301250
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) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14959.964   -14959.964    -15098.31    -15098.31    267.64032    267.64032    68819.643    68819.643   -865.46331   -865.46331 
    5000   -14953.012   -14953.012   -15095.001   -15095.001    274.68741    274.68741    68818.511    68818.511   -328.46218   -328.46218 
Loop time of 130.422 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.662 ns/day, 36.228 hours/ns, 7.667 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.42     | 129.42     | 129.42     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20452    | 0.20452    | 0.20452    |   0.0 |  0.16
Output  | 0.00017541 | 0.00017541 | 0.00017541 |   0.0 |  0.00
Modify  | 0.69749    | 0.69749    | 0.69749    |   0.0 |  0.53
Other   |            | 0.1041     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397226.0 ave      397226 max      397226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397226
Ave neighs/atom = 99.306500
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 = 275.952896222669, Press = 201.339726490769
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14953.012   -14953.012   -15095.001   -15095.001    274.68741    274.68741    68818.511    68818.511   -328.46218   -328.46218 
    6000   -14958.644   -14958.644   -15098.198   -15098.198    269.97667    269.97667    68817.077    68817.077   -806.14613   -806.14613 
Loop time of 117.7 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.734 ns/day, 32.694 hours/ns, 8.496 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.72     | 116.72     | 116.72     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19584    | 0.19584    | 0.19584    |   0.0 |  0.17
Output  | 0.00018293 | 0.00018293 | 0.00018293 |   0.0 |  0.00
Modify  | 0.67671    | 0.67671    | 0.67671    |   0.0 |  0.57
Other   |            | 0.1039     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397164.0 ave      397164 max      397164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397164
Ave neighs/atom = 99.291000
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 = 273.633048968996, Press = -5.40685924806789
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -14958.644   -14958.644   -15098.198   -15098.198    269.97667    269.97667    68817.077    68817.077   -806.14613   -806.14613 
    7000   -14954.416   -14954.416   -15098.077   -15098.077    277.92156    277.92156    68810.371    68810.371   -564.00157   -564.00157 
Loop time of 165.385 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.522 ns/day, 45.940 hours/ns, 6.046 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 164.2      | 164.2      | 164.2      |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23264    | 0.23264    | 0.23264    |   0.0 |  0.14
Output  | 0.00018144 | 0.00018144 | 0.00018144 |   0.0 |  0.00
Modify  | 0.84584    | 0.84584    | 0.84584    |   0.0 |  0.51
Other   |            | 0.1081     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397198.0 ave      397198 max      397198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397198
Ave neighs/atom = 99.299500
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 = 273.315195163425, Press = 7.07399704027814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14954.416   -14954.416   -15098.077   -15098.077    277.92156    277.92156    68810.371    68810.371   -564.00157   -564.00157 
    8000   -14962.582   -14962.582   -15101.217   -15101.217    268.19916    268.19916      68814.9      68814.9   -1216.0122   -1216.0122 
Loop time of 186.714 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.463 ns/day, 51.865 hours/ns, 5.356 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.46     | 185.46     | 185.46     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24446    | 0.24446    | 0.24446    |   0.0 |  0.13
Output  | 0.00027623 | 0.00027623 | 0.00027623 |   0.0 |  0.00
Modify  | 0.90027    | 0.90027    | 0.90027    |   0.0 |  0.48
Other   |            | 0.1109     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397228.0 ave      397228 max      397228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397228
Ave neighs/atom = 99.307000
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 = 273.227813452948, Press = 2.42483356559327
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -14962.582   -14962.582   -15101.217   -15101.217    268.19916    268.19916      68814.9      68814.9   -1216.0122   -1216.0122 
    9000   -14957.899   -14957.899   -15101.889   -15101.889    278.55923    278.55923    68754.602    68754.602    287.66487    287.66487 
Loop time of 167.361 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.516 ns/day, 46.489 hours/ns, 5.975 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 166.18     | 166.18     | 166.18     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.234      | 0.234      | 0.234      |   0.0 |  0.14
Output  | 0.00018198 | 0.00018198 | 0.00018198 |   0.0 |  0.00
Modify  | 0.84217    | 0.84217    | 0.84217    |   0.0 |  0.50
Other   |            | 0.1062     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397354.0 ave      397354 max      397354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397354
Ave neighs/atom = 99.338500
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 = 272.736800546143, Press = 10.8758228012681
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -14957.899   -14957.899   -15101.889   -15101.889    278.55923    278.55923    68754.602    68754.602    287.66487    287.66487 
   10000   -14958.696   -14958.696   -15097.984   -15097.984    269.46086    269.46086    68802.248    68802.248   -414.65643   -414.65643 
Loop time of 171.225 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.505 ns/day, 47.563 hours/ns, 5.840 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.04     | 170.04     | 170.04     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23354    | 0.23354    | 0.23354    |   0.0 |  0.14
Output  | 0.00022742 | 0.00022742 | 0.00022742 |   0.0 |  0.00
Modify  | 0.84952    | 0.84952    | 0.84952    |   0.0 |  0.50
Other   |            | 0.1066     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397536.0 ave      397536 max      397536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397536
Ave neighs/atom = 99.384000
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 = 272.640819566664, Press = 10.4968072997239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14958.696   -14958.696   -15097.984   -15097.984    269.46086    269.46086    68802.248    68802.248   -414.65643   -414.65643 
   11000   -14955.049   -14955.049   -15094.499   -15094.499    269.77565    269.77565    68758.972    68758.972    1278.0436    1278.0436 
Loop time of 147.581 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.585 ns/day, 40.995 hours/ns, 6.776 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.49     | 146.49     | 146.49     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21588    | 0.21588    | 0.21588    |   0.0 |  0.15
Output  | 0.00021969 | 0.00021969 | 0.00021969 |   0.0 |  0.00
Modify  | 0.77283    | 0.77283    | 0.77283    |   0.0 |  0.52
Other   |            | 0.1058     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397333.0 ave      397333 max      397333 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397333
Ave neighs/atom = 99.333250
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 = 272.819610351775, Press = 6.62972458882492
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -14955.049   -14955.049   -15094.499   -15094.499    269.77565    269.77565    68758.972    68758.972    1278.0436    1278.0436 
   12000   -14960.288   -14960.288   -15100.077   -15100.077     270.4316     270.4316    68781.683    68781.683   -140.76053   -140.76053 
Loop time of 113.308 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.763 ns/day, 31.474 hours/ns, 8.826 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.34     | 112.34     | 112.34     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19298    | 0.19298    | 0.19298    |   0.0 |  0.17
Output  | 0.00017686 | 0.00017686 | 0.00017686 |   0.0 |  0.00
Modify  | 0.66918    | 0.66918    | 0.66918    |   0.0 |  0.59
Other   |            | 0.1025     |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397397.0 ave      397397 max      397397 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397397
Ave neighs/atom = 99.349250
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 = 272.654724121805, Press = 3.19057579755558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14960.288   -14960.288   -15100.077   -15100.077     270.4316     270.4316    68781.683    68781.683   -140.76053   -140.76053 
   13000   -14959.222   -14959.222   -15098.495   -15098.495     269.4325     269.4325    68764.624    68764.624    506.12172    506.12172 
Loop time of 127.659 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.677 ns/day, 35.461 hours/ns, 7.833 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.63     | 126.63     | 126.63     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20512    | 0.20512    | 0.20512    |   0.0 |  0.16
Output  | 0.00023007 | 0.00023007 | 0.00023007 |   0.0 |  0.00
Modify  | 0.72194    | 0.72194    | 0.72194    |   0.0 |  0.57
Other   |            | 0.1049     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397496.0 ave      397496 max      397496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397496
Ave neighs/atom = 99.374000
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 = 272.810802945345, Press = 2.26547401968541
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14959.222   -14959.222   -15098.495   -15098.495     269.4325     269.4325    68764.624    68764.624    506.12172    506.12172 
   14000   -14951.865   -14951.865   -15096.274   -15096.274    279.37046    279.37046    68779.422    68779.422    558.28948    558.28948 
Loop time of 174.346 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.496 ns/day, 48.430 hours/ns, 5.736 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 173.16     | 173.16     | 173.16     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23571    | 0.23571    | 0.23571    |   0.0 |  0.14
Output  | 0.00018271 | 0.00018271 | 0.00018271 |   0.0 |  0.00
Modify  | 0.84072    | 0.84072    | 0.84072    |   0.0 |  0.48
Other   |            | 0.1078     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397367.0 ave      397367 max      397367 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397367
Ave neighs/atom = 99.341750
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 = 272.924424749644, Press = -0.28960862575697
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14951.865   -14951.865   -15096.274   -15096.274    279.37046    279.37046    68779.422    68779.422    558.28948    558.28948 
   15000   -14955.564   -14955.564   -15097.243   -15097.243    274.08817    274.08817    68785.663    68785.663    189.27856    189.27856 
Loop time of 169.286 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.510 ns/day, 47.024 hours/ns, 5.907 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 168.09     | 168.09     | 168.09     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23469    | 0.23469    | 0.23469    |   0.0 |  0.14
Output  | 0.00022619 | 0.00022619 | 0.00022619 |   0.0 |  0.00
Modify  | 0.84931    | 0.84931    | 0.84931    |   0.0 |  0.50
Other   |            | 0.1088     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397298.0 ave      397298 max      397298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397298
Ave neighs/atom = 99.324500
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 = 272.986745250309, Press = 0.620408269653367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -14955.564   -14955.564   -15097.243   -15097.243    274.08817    274.08817    68785.663    68785.663    189.27856    189.27856 
   16000   -14957.183   -14957.183   -15099.323   -15099.323       274.98       274.98    68737.135    68737.135    1119.2563    1119.2563 
Loop time of 151.562 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.570 ns/day, 42.101 hours/ns, 6.598 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.4      | 150.4      | 150.4      |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22849    | 0.22849    | 0.22849    |   0.0 |  0.15
Output  | 0.00017697 | 0.00017697 | 0.00017697 |   0.0 |  0.00
Modify  | 0.82449    | 0.82449    | 0.82449    |   0.0 |  0.54
Other   |            | 0.1079     |            |       |  0.07

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397382.0 ave      397382 max      397382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397382
Ave neighs/atom = 99.345500
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 = 273.037611073511, Press = 0.353766095335006
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.790 | 7.790 | 7.790 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -14957.183   -14957.183   -15099.323   -15099.323       274.98       274.98    68737.135    68737.135    1119.2563    1119.2563 
   17000   -14948.834   -14948.834   -15094.453   -15094.453     281.7094     281.7094    68798.249    68798.249    346.24594    346.24594 
Loop time of 173.969 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.497 ns/day, 48.325 hours/ns, 5.748 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.78     | 172.78     | 172.78     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2332     | 0.2332     | 0.2332     |   0.0 |  0.13
Output  | 0.00022283 | 0.00022283 | 0.00022283 |   0.0 |  0.00
Modify  | 0.84366    | 0.84366    | 0.84366    |   0.0 |  0.48
Other   |            | 0.1074     |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        397427.0 ave      397427 max      397427 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 397427
Ave neighs/atom = 99.356750
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
68788.0594603885

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0