# 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 3.8000004738569264*${_u_distance}
variable latticeconst_converted equal 3.8000004738569264*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.80000047385693
Lattice spacing in x,y,z = 3.8000005 3.8000005 3.8000005
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 (38.000005 38.000005 38.000005)
  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 (38.000005 38.000005 38.000005)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 102.9055*${_u_mass}
variable mass_converted equal 102.9055*1

kim_interactions Rh

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

kim interactions Rh
#=== 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-XXXXXXRa8SlC/NiRh.adp.txt Rh
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 102.9055

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 54872.0205274848    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 54872.0205274848/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 54872.0205274848/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 54872.0205274848/(1*1*${_u_distance})
variable      V0_metal equal 54872.0205274848/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 54872.0205274848*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 54872.0205274848 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_306597220004_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 = 8.8454711
  ghost atom cutoff = 8.8454711
  binsize = 4.4227355, 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   -22827.791   -22827.791       -23000       -23000       333.15       333.15    54872.021    54872.021    3352.2443    3352.2443 
    1000   -22639.406   -22639.406   -22815.506   -22815.506    340.67646    340.67646    55356.384    55356.384   -2681.9444   -2681.9444 
Loop time of 68.8335 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.255 ns/day, 19.120 hours/ns, 14.528 timesteps/s
75.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.213     | 68.213     | 68.213     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086818   | 0.086818   | 0.086818   |   0.0 |  0.13
Output  | 0.0025732  | 0.0025732  | 0.0025732  |   0.0 |  0.00
Modify  | 0.43388    | 0.43388    | 0.43388    |   0.0 |  0.63
Other   |            | 0.09704    |            |       |  0.14

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   -22639.406   -22639.406   -22815.506   -22815.506    340.67646    340.67646    55356.384    55356.384   -2681.9444   -2681.9444 
    2000   -22654.445   -22654.445   -22832.354   -22832.354    344.17649    344.17649    55284.985    55284.985   -836.41865   -836.41865 
Loop time of 67.3125 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.284 ns/day, 18.698 hours/ns, 14.856 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.596     | 66.596     | 66.596     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14125    | 0.14125    | 0.14125    |   0.0 |  0.21
Output  | 0.00017653 | 0.00017653 | 0.00017653 |   0.0 |  0.00
Modify  | 0.50469    | 0.50469    | 0.50469    |   0.0 |  0.75
Other   |            | 0.07003    |            |       |  0.10

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:        406655.0 ave      406655 max      406655 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406655
Ave neighs/atom = 101.66375
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   -22654.445   -22654.445   -22832.354   -22832.354    344.17649    344.17649    55284.985    55284.985   -836.41865   -836.41865 
    3000   -22648.874   -22648.874    -22817.18    -22817.18    325.59858    325.59858    55303.357    55303.357   -356.70508   -356.70508 
Loop time of 54.5992 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.582 ns/day, 15.166 hours/ns, 18.315 timesteps/s
94.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.089     | 54.089     | 54.089     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083723   | 0.083723   | 0.083723   |   0.0 |  0.15
Output  | 0.00036157 | 0.00036157 | 0.00036157 |   0.0 |  0.00
Modify  | 0.3575     | 0.3575     | 0.3575     |   0.0 |  0.65
Other   |            | 0.06879    |            |       |  0.13

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:        406368.0 ave      406368 max      406368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406368
Ave neighs/atom = 101.59200
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   -22648.874   -22648.874    -22817.18    -22817.18    325.59858    325.59858    55303.357    55303.357   -356.70508   -356.70508 
    4000   -22651.313   -22651.313   -22823.138   -22823.138    332.40535    332.40535     55302.42     55302.42   -647.82114   -647.82114 
Loop time of 49.889 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.732 ns/day, 13.858 hours/ns, 20.045 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    | 49.442     | 49.442     | 49.442     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071022   | 0.071022   | 0.071022   |   0.0 |  0.14
Output  | 0.00016827 | 0.00016827 | 0.00016827 |   0.0 |  0.00
Modify  | 0.32269    | 0.32269    | 0.32269    |   0.0 |  0.65
Other   |            | 0.05357    |            |       |  0.11

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:        406730.0 ave      406730 max      406730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406730
Ave neighs/atom = 101.68250
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   -22651.313   -22651.313   -22823.138   -22823.138    332.40535    332.40535     55302.42     55302.42   -647.82114   -647.82114 
    5000   -22651.211   -22651.211   -22824.121   -22824.121    334.50732    334.50732    55267.839    55267.839    725.47116    725.47116 
Loop time of 49.4948 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.746 ns/day, 13.749 hours/ns, 20.204 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    | 49.05      | 49.05      | 49.05      |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06948    | 0.06948    | 0.06948    |   0.0 |  0.14
Output  | 0.0001157  | 0.0001157  | 0.0001157  |   0.0 |  0.00
Modify  | 0.32288    | 0.32288    | 0.32288    |   0.0 |  0.65
Other   |            | 0.0526     |            |       |  0.11

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:        406312.0 ave      406312 max      406312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406312
Ave neighs/atom = 101.57800
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 = 334.050523064743, Press = 223.030585836786
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   -22651.211   -22651.211   -22824.121   -22824.121    334.50732    334.50732    55267.839    55267.839    725.47116    725.47116 
    6000   -22649.537   -22649.537   -22820.853   -22820.853    331.42385    331.42385     55319.49     55319.49   -1462.8284   -1462.8284 
Loop time of 51.7305 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.670 ns/day, 14.370 hours/ns, 19.331 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.243     | 51.243     | 51.243     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073737   | 0.073737   | 0.073737   |   0.0 |  0.14
Output  | 0.00014179 | 0.00014179 | 0.00014179 |   0.0 |  0.00
Modify  | 0.35829    | 0.35829    | 0.35829    |   0.0 |  0.69
Other   |            | 0.05561    |            |       |  0.11

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:        406648.0 ave      406648 max      406648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406648
Ave neighs/atom = 101.66200
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 = 332.610020080165, Press = -63.0268635953067
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   -22649.537   -22649.537   -22820.853   -22820.853    331.42385    331.42385     55319.49     55319.49   -1462.8284   -1462.8284 
    7000   -22652.769   -22652.769   -22826.866   -22826.866    336.80193    336.80193    55266.976    55266.976    574.92335    574.92335 
Loop time of 49.6957 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.739 ns/day, 13.804 hours/ns, 20.122 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.248     | 49.248     | 49.248     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069914   | 0.069914   | 0.069914   |   0.0 |  0.14
Output  | 0.00012158 | 0.00012158 | 0.00012158 |   0.0 |  0.00
Modify  | 0.32582    | 0.32582    | 0.32582    |   0.0 |  0.66
Other   |            | 0.05187    |            |       |  0.10

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:        406475.0 ave      406475 max      406475 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406475
Ave neighs/atom = 101.61875
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 = 333.179184142281, Press = 19.938669331079
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   -22652.769   -22652.769   -22826.866   -22826.866    336.80193    336.80193    55266.976    55266.976    574.92335    574.92335 
    8000   -22648.987   -22648.987   -22822.864   -22822.864    336.37628    336.37628    55305.063    55305.063   -946.37106   -946.37106 
Loop time of 48.8494 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.769 ns/day, 13.569 hours/ns, 20.471 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    | 48.413     | 48.413     | 48.413     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068778   | 0.068778   | 0.068778   |   0.0 |  0.14
Output  | 7.5214e-05 | 7.5214e-05 | 7.5214e-05 |   0.0 |  0.00
Modify  | 0.31707    | 0.31707    | 0.31707    |   0.0 |  0.65
Other   |            | 0.04997    |            |       |  0.10

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:        406648.0 ave      406648 max      406648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406648
Ave neighs/atom = 101.66200
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 = 333.067222579321, Press = -16.6329740760408
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   -22648.987   -22648.987   -22822.864   -22822.864    336.37628    336.37628    55305.063    55305.063   -946.37106   -946.37106 
    9000   -22654.678   -22654.678   -22821.308   -22821.308    322.35746    322.35746    55273.019    55273.019    524.06261    524.06261 
Loop time of 49.0682 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.761 ns/day, 13.630 hours/ns, 20.380 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    | 48.628     | 48.628     | 48.628     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06911    | 0.06911    | 0.06911    |   0.0 |  0.14
Output  | 0.00011158 | 0.00011158 | 0.00011158 |   0.0 |  0.00
Modify  | 0.32174    | 0.32174    | 0.32174    |   0.0 |  0.66
Other   |            | 0.04887    |            |       |  0.10

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:        406501.0 ave      406501 max      406501 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406501
Ave neighs/atom = 101.62525
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 = 333.034539656131, Press = 10.0617546037202
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   -22654.678   -22654.678   -22821.308   -22821.308    322.35746    322.35746    55273.019    55273.019    524.06261    524.06261 
   10000   -22646.632   -22646.632   -22820.934   -22820.934    337.19988    337.19988    55297.503    55297.503   -411.01398   -411.01398 
Loop time of 48.8631 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.768 ns/day, 13.573 hours/ns, 20.465 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.438     | 48.438     | 48.438     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068167   | 0.068167   | 0.068167   |   0.0 |  0.14
Output  | 0.00012359 | 0.00012359 | 0.00012359 |   0.0 |  0.00
Modify  | 0.31097    | 0.31097    | 0.31097    |   0.0 |  0.64
Other   |            | 0.04626    |            |       |  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:        406795.0 ave      406795 max      406795 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406795
Ave neighs/atom = 101.69875
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 = 333.024253326794, Press = -8.1366105226509
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   -22646.632   -22646.632   -22820.934   -22820.934    337.19988    337.19988    55297.503    55297.503   -411.01398   -411.01398 
   11000   -22657.301   -22657.301   -22827.918   -22827.918    330.07055    330.07055    55280.803    55280.803   -331.53308   -331.53308 
Loop time of 47.2694 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.828 ns/day, 13.130 hours/ns, 21.155 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    | 46.863     | 46.863     | 46.863     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065061   | 0.065061   | 0.065061   |   0.0 |  0.14
Output  | 0.00011879 | 0.00011879 | 0.00011879 |   0.0 |  0.00
Modify  | 0.29648    | 0.29648    | 0.29648    |   0.0 |  0.63
Other   |            | 0.0444     |            |       |  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:        406709.0 ave      406709 max      406709 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406709
Ave neighs/atom = 101.67725
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 = 332.93896454404, Press = -2.03700906349069
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   -22657.301   -22657.301   -22827.918   -22827.918    330.07055    330.07055    55280.803    55280.803   -331.53308   -331.53308 
   12000   -22651.549   -22651.549   -22822.708   -22822.708    331.11808    331.11808    55308.165    55308.165   -1140.8077   -1140.8077 
Loop time of 46.9104 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.842 ns/day, 13.031 hours/ns, 21.317 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    | 46.509     | 46.509     | 46.509     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06431    | 0.06431    | 0.06431    |   0.0 |  0.14
Output  | 7.4588e-05 | 7.4588e-05 | 7.4588e-05 |   0.0 |  0.00
Modify  | 0.29371    | 0.29371    | 0.29371    |   0.0 |  0.63
Other   |            | 0.04363    |            |       |  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:        406293.0 ave      406293 max      406293 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406293
Ave neighs/atom = 101.57325
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 = 332.80774557184, Press = 2.01171597212369
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   -22651.549   -22651.549   -22822.708   -22822.708    331.11808    331.11808    55308.165    55308.165   -1140.8077   -1140.8077 
   13000   -22649.105   -22649.105   -22819.779   -22819.779    330.18048    330.18048    55208.266    55208.266    3804.9644    3804.9644 
Loop time of 46.7683 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.847 ns/day, 12.991 hours/ns, 21.382 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    | 46.367     | 46.367     | 46.367     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064458   | 0.064458   | 0.064458   |   0.0 |  0.14
Output  | 7.5811e-05 | 7.5811e-05 | 7.5811e-05 |   0.0 |  0.00
Modify  | 0.29338    | 0.29338    | 0.29338    |   0.0 |  0.63
Other   |            | 0.04351    |            |       |  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:        406478.0 ave      406478 max      406478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406478
Ave neighs/atom = 101.61950
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 = 332.77842258026, Press = -9.20856346412282
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   -22649.105   -22649.105   -22819.779   -22819.779    330.18048    330.18048    55208.266    55208.266    3804.9644    3804.9644 
   14000     -22651.6     -22651.6   -22823.125   -22823.125    331.82797    331.82797    55342.638    55342.638   -2629.0974   -2629.0974 
Loop time of 47.0183 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.838 ns/day, 13.061 hours/ns, 21.268 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    | 46.614     | 46.614     | 46.614     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064593   | 0.064593   | 0.064593   |   0.0 |  0.14
Output  | 0.00011454 | 0.00011454 | 0.00011454 |   0.0 |  0.00
Modify  | 0.29523    | 0.29523    | 0.29523    |   0.0 |  0.63
Other   |            | 0.04442    |            |       |  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:        407217.0 ave      407217 max      407217 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 407217
Ave neighs/atom = 101.80425
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 = 332.931238462263, Press = 1.09674781686253
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     -22651.6     -22651.6   -22823.125   -22823.125    331.82797    331.82797    55342.638    55342.638   -2629.0974   -2629.0974 
   15000   -22645.819   -22645.819   -22820.017   -22820.017    336.99648    336.99648    55238.544    55238.544    2550.2501    2550.2501 
Loop time of 46.955 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.840 ns/day, 13.043 hours/ns, 21.297 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    | 46.553     | 46.553     | 46.553     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064533   | 0.064533   | 0.064533   |   0.0 |  0.14
Output  | 7.4033e-05 | 7.4033e-05 | 7.4033e-05 |   0.0 |  0.00
Modify  | 0.29385    | 0.29385    | 0.29385    |   0.0 |  0.63
Other   |            | 0.04372    |            |       |  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:        406109.0 ave      406109 max      406109 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406109
Ave neighs/atom = 101.52725
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 = 333.139638970501, Press = 2.96881359796287
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   -22645.819   -22645.819   -22820.017   -22820.017    336.99648    336.99648    55238.544    55238.544    2550.2501    2550.2501 
   16000   -22651.853   -22651.853   -22824.962   -22824.962    334.89039    334.89039    55310.153    55310.153   -1285.2765   -1285.2765 
Loop time of 46.8275 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.845 ns/day, 13.008 hours/ns, 21.355 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    | 46.424     | 46.424     | 46.424     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064753   | 0.064753   | 0.064753   |   0.0 |  0.14
Output  | 0.00010831 | 0.00010831 | 0.00010831 |   0.0 |  0.00
Modify  | 0.29462    | 0.29462    | 0.29462    |   0.0 |  0.63
Other   |            | 0.04385    |            |       |  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:        407106.0 ave      407106 max      407106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 407106
Ave neighs/atom = 101.77650
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 = 333.343614830941, Press = -1.57293804139859
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   -22651.853   -22651.853   -22824.962   -22824.962    334.89039    334.89039    55310.153    55310.153   -1285.2765   -1285.2765 
   17000   -22648.712   -22648.712   -22822.698   -22822.698    336.58882    336.58882    55300.325    55300.325   -618.51416   -618.51416 
Loop time of 47.0669 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.836 ns/day, 13.074 hours/ns, 21.246 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    | 46.663     | 46.663     | 46.663     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065127   | 0.065127   | 0.065127   |   0.0 |  0.14
Output  | 7.5856e-05 | 7.5856e-05 | 7.5856e-05 |   0.0 |  0.00
Modify  | 0.29526    | 0.29526    | 0.29526    |   0.0 |  0.63
Other   |            | 0.0438     |            |       |  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:        406397.0 ave      406397 max      406397 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406397
Ave neighs/atom = 101.59925
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 = 333.320206439536, Press = -0.319851632281501
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 
   17000   -22648.712   -22648.712   -22822.698   -22822.698    336.58882    336.58882    55300.325    55300.325   -618.51416   -618.51416 
   18000   -22654.323   -22654.323   -22824.445   -22824.445    329.11328    329.11328    55262.629    55262.629    870.42495    870.42495 
Loop time of 45.4356 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.902 ns/day, 12.621 hours/ns, 22.009 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    | 45.024     | 45.024     | 45.024     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065175   | 0.065175   | 0.065175   |   0.0 |  0.14
Output  | 7.3032e-05 | 7.3032e-05 | 7.3032e-05 |   0.0 |  0.00
Modify  | 0.30173    | 0.30173    | 0.30173    |   0.0 |  0.66
Other   |            | 0.04438    |            |       |  0.10

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:        406496.0 ave      406496 max      406496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406496
Ave neighs/atom = 101.62400
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
55284.84696769

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0