# 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-XXXXXXxb2Heg/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 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_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   -22858.806   -22858.806       -23000       -23000       273.15       273.15    54872.021    54872.021    2748.5245    2748.5245 
    1000    -22705.57    -22705.57   -22852.073   -22852.073    283.42067    283.42067     55267.77     55267.77   -2698.8439   -2698.8439 
Loop time of 72.2863 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.195 ns/day, 20.080 hours/ns, 13.834 timesteps/s
70.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.664     | 71.664     | 71.664     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10784    | 0.10784    | 0.10784    |   0.0 |  0.15
Output  | 0.00029737 | 0.00029737 | 0.00029737 |   0.0 |  0.00
Modify  | 0.44306    | 0.44306    | 0.44306    |   0.0 |  0.61
Other   |            | 0.07096    |            |       |  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:        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    -22705.57    -22705.57   -22852.073   -22852.073    283.42067    283.42067     55267.77     55267.77   -2698.8439   -2698.8439 
    2000   -22717.105   -22717.105   -22860.449   -22860.449    277.30776    277.30776     55191.52     55191.52    225.72615    225.72615 
Loop time of 67.0552 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.288 ns/day, 18.626 hours/ns, 14.913 timesteps/s
75.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.347     | 66.347     | 66.347     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12278    | 0.12278    | 0.12278    |   0.0 |  0.18
Output  | 0.00017433 | 0.00017433 | 0.00017433 |   0.0 |  0.00
Modify  | 0.47751    | 0.47751    | 0.47751    |   0.0 |  0.71
Other   |            | 0.1082     |            |       |  0.16

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:        406037.0 ave      406037 max      406037 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406037
Ave neighs/atom = 101.50925
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   -22717.105   -22717.105   -22860.449   -22860.449    277.30776    277.30776     55191.52     55191.52    225.72615    225.72615 
    3000   -22712.847   -22712.847   -22859.042   -22859.042     282.8245     282.8245    55249.616    55249.616   -2311.0844   -2311.0844 
Loop time of 63.9725 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.351 ns/day, 17.770 hours/ns, 15.632 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.405     | 63.405     | 63.405     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083696   | 0.083696   | 0.083696   |   0.0 |  0.13
Output  | 0.00016108 | 0.00016108 | 0.00016108 |   0.0 |  0.00
Modify  | 0.41482    | 0.41482    | 0.41482    |   0.0 |  0.65
Other   |            | 0.06875    |            |       |  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:        405925.0 ave      405925 max      405925 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405925
Ave neighs/atom = 101.48125
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   -22712.847   -22712.847   -22859.042   -22859.042     282.8245     282.8245    55249.616    55249.616   -2311.0844   -2311.0844 
    4000   -22714.029   -22714.029   -22860.557   -22860.557    283.46889    283.46889     55176.38     55176.38    1052.0171    1052.0171 
Loop time of 48.8301 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.769 ns/day, 13.564 hours/ns, 20.479 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    | 48.399     | 48.399     | 48.399     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069156   | 0.069156   | 0.069156   |   0.0 |  0.14
Output  | 0.0001663  | 0.0001663  | 0.0001663  |   0.0 |  0.00
Modify  | 0.3094     | 0.3094     | 0.3094     |   0.0 |  0.63
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:        405553.0 ave      405553 max      405553 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405553
Ave neighs/atom = 101.38825
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   -22714.029   -22714.029   -22860.557   -22860.557    283.46889    283.46889     55176.38     55176.38    1052.0171    1052.0171 
    5000   -22715.289   -22715.289   -22859.313   -22859.313    278.62384    278.62384     55197.01     55197.01   -45.012208   -45.012208 
Loop time of 50.3724 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.715 ns/day, 13.992 hours/ns, 19.852 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    | 49.908     | 49.908     | 49.908     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073308   | 0.073308   | 0.073308   |   0.0 |  0.15
Output  | 0.00011602 | 0.00011602 | 0.00011602 |   0.0 |  0.00
Modify  | 0.33463    | 0.33463    | 0.33463    |   0.0 |  0.66
Other   |            | 0.05591    |            |       |  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:        405799.0 ave      405799 max      405799 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405799
Ave neighs/atom = 101.44975
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 = 274.545017423426, Press = -50.7868072137905
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   -22715.289   -22715.289   -22859.313   -22859.313    278.62384    278.62384     55197.01     55197.01   -45.012208   -45.012208 
    6000   -22712.209   -22712.209   -22854.359   -22854.359    274.99817    274.99817    55195.194    55195.194    634.49268    634.49268 
Loop time of 48.8955 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.767 ns/day, 13.582 hours/ns, 20.452 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    | 48.453     | 48.453     | 48.453     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069382   | 0.069382   | 0.069382   |   0.0 |  0.14
Output  | 0.00011582 | 0.00011582 | 0.00011582 |   0.0 |  0.00
Modify  | 0.31965    | 0.31965    | 0.31965    |   0.0 |  0.65
Other   |            | 0.053      |            |       |  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:        406042.0 ave      406042 max      406042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406042
Ave neighs/atom = 101.51050
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 = 272.748675919137, Press = 11.8452535657694
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   -22712.209   -22712.209   -22854.359   -22854.359    274.99817    274.99817    55195.194    55195.194    634.49268    634.49268 
    7000   -22716.497   -22716.497   -22854.149   -22854.149    266.29709    266.29709    55177.258    55177.258    1330.6062    1330.6062 
Loop time of 50.6261 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.707 ns/day, 14.063 hours/ns, 19.753 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.172     | 50.172     | 50.172     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071322   | 0.071322   | 0.071322   |   0.0 |  0.14
Output  | 0.0001374  | 0.0001374  | 0.0001374  |   0.0 |  0.00
Modify  | 0.32979    | 0.32979    | 0.32979    |   0.0 |  0.65
Other   |            | 0.05275    |            |       |  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:        405976.0 ave      405976 max      405976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405976
Ave neighs/atom = 101.49400
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 = 273.090410826254, Press = -23.2860606822115
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   -22716.497   -22716.497   -22854.149   -22854.149    266.29709    266.29709    55177.258    55177.258    1330.6062    1330.6062 
    8000   -22713.049   -22713.049   -22855.941   -22855.941    276.43544    276.43544    55194.757    55194.757    554.42581    554.42581 
Loop time of 48.8777 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.768 ns/day, 13.577 hours/ns, 20.459 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    | 48.442     | 48.442     | 48.442     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068778   | 0.068778   | 0.068778   |   0.0 |  0.14
Output  | 0.00011556 | 0.00011556 | 0.00011556 |   0.0 |  0.00
Modify  | 0.3154     | 0.3154     | 0.3154     |   0.0 |  0.65
Other   |            | 0.05094    |            |       |  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:        406411.0 ave      406411 max      406411 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406411
Ave neighs/atom = 101.60275
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 = 273.088767870027, Press = -2.47377102738161
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   -22713.049   -22713.049   -22855.941   -22855.941    276.43544    276.43544    55194.757    55194.757    554.42581    554.42581 
    9000   -22714.821   -22714.821   -22855.547   -22855.547    272.24482    272.24482    55238.968    55238.968   -1621.5664   -1621.5664 
Loop time of 47.5044 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.819 ns/day, 13.196 hours/ns, 21.051 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    | 47.09      | 47.09      | 47.09      |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066568   | 0.066568   | 0.066568   |   0.0 |  0.14
Output  | 7.378e-05  | 7.378e-05  | 7.378e-05  |   0.0 |  0.00
Modify  | 0.30042    | 0.30042    | 0.30042    |   0.0 |  0.63
Other   |            | 0.0468     |            |       |  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:        405978.0 ave      405978 max      405978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405978
Ave neighs/atom = 101.49450
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 = 273.299449342918, Press = -5.17669460074369
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   -22714.821   -22714.821   -22855.547   -22855.547    272.24482    272.24482    55238.968    55238.968   -1621.5664   -1621.5664 
   10000   -22714.656   -22714.656   -22858.521   -22858.521    278.31649    278.31649    55196.376    55196.376    239.24843    239.24843 
Loop time of 48.1637 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.794 ns/day, 13.379 hours/ns, 20.763 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    | 47.741     | 47.741     | 47.741     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067477   | 0.067477   | 0.067477   |   0.0 |  0.14
Output  | 7.4791e-05 | 7.4791e-05 | 7.4791e-05 |   0.0 |  0.00
Modify  | 0.30786    | 0.30786    | 0.30786    |   0.0 |  0.64
Other   |            | 0.04734    |            |       |  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:        405697.0 ave      405697 max      405697 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405697
Ave neighs/atom = 101.42425
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 = 273.664046206025, Press = -6.70783063617786
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   -22714.656   -22714.656   -22858.521   -22858.521    278.31649    278.31649    55196.376    55196.376    239.24843    239.24843 
   11000   -22712.248   -22712.248   -22854.191   -22854.191    274.59745    274.59745    55211.976    55211.976    -313.0834    -313.0834 
Loop time of 48.4171 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.784 ns/day, 13.449 hours/ns, 20.654 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    | 47.993     | 47.993     | 47.993     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067713   | 0.067713   | 0.067713   |   0.0 |  0.14
Output  | 0.00011242 | 0.00011242 | 0.00011242 |   0.0 |  0.00
Modify  | 0.30868    | 0.30868    | 0.30868    |   0.0 |  0.64
Other   |            | 0.04723    |            |       |  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:        405852.0 ave      405852 max      405852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405852
Ave neighs/atom = 101.46300
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 = 273.656975478654, Press = 1.33216171460827
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   -22712.248   -22712.248   -22854.191   -22854.191    274.59745    274.59745    55211.976    55211.976    -313.0834    -313.0834 
   12000   -22715.762   -22715.762   -22859.094   -22859.094    277.28665    277.28665    55248.135    55248.135   -2380.9554   -2380.9554 
Loop time of 47.7889 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.808 ns/day, 13.275 hours/ns, 20.925 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    | 47.369     | 47.369     | 47.369     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067236   | 0.067236   | 0.067236   |   0.0 |  0.14
Output  | 0.00012064 | 0.00012064 | 0.00012064 |   0.0 |  0.00
Modify  | 0.30518    | 0.30518    | 0.30518    |   0.0 |  0.64
Other   |            | 0.04703    |            |       |  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:        406116.0 ave      406116 max      406116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406116
Ave neighs/atom = 101.52900
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 = 273.561107566201, Press = -9.92561128101447
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   -22715.762   -22715.762   -22859.094   -22859.094    277.28665    277.28665    55248.135    55248.135   -2380.9554   -2380.9554 
   13000   -22715.003   -22715.003   -22858.553   -22858.553    277.70697    277.70697    55193.928    55193.928    254.06415    254.06415 
Loop time of 47.6284 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.814 ns/day, 13.230 hours/ns, 20.996 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    | 47.211     | 47.211     | 47.211     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066782   | 0.066782   | 0.066782   |   0.0 |  0.14
Output  | 0.0001087  | 0.0001087  | 0.0001087  |   0.0 |  0.00
Modify  | 0.30371    | 0.30371    | 0.30371    |   0.0 |  0.64
Other   |            | 0.04649    |            |       |  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:        405574.0 ave      405574 max      405574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405574
Ave neighs/atom = 101.39350
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 = 273.497795257471, Press = -1.76207994336342
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   -22715.003   -22715.003   -22858.553   -22858.553    277.70697    277.70697    55193.928    55193.928    254.06415    254.06415 
   14000   -22712.941   -22712.941   -22856.664   -22856.664    278.04231    278.04231    55231.232    55231.232   -1323.4424   -1323.4424 
Loop time of 48.385 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.786 ns/day, 13.440 hours/ns, 20.668 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    | 47.959     | 47.959     | 47.959     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067927   | 0.067927   | 0.067927   |   0.0 |  0.14
Output  | 0.00012093 | 0.00012093 | 0.00012093 |   0.0 |  0.00
Modify  | 0.31013    | 0.31013    | 0.31013    |   0.0 |  0.64
Other   |            | 0.04749    |            |       |  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:        406027.0 ave      406027 max      406027 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406027
Ave neighs/atom = 101.50675
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 = 273.300749963549, Press = -3.72050819231438
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   -22712.941   -22712.941   -22856.664   -22856.664    278.04231    278.04231    55231.232    55231.232   -1323.4424   -1323.4424 
   15000   -22713.218   -22713.218   -22855.169   -22855.169     274.6134     274.6134    55186.576    55186.576    867.27805    867.27805 
Loop time of 47.727 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.810 ns/day, 13.258 hours/ns, 20.953 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    | 47.312     | 47.312     | 47.312     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066576   | 0.066576   | 0.066576   |   0.0 |  0.14
Output  | 0.00010686 | 0.00010686 | 0.00010686 |   0.0 |  0.00
Modify  | 0.30285    | 0.30285    | 0.30285    |   0.0 |  0.63
Other   |            | 0.04583    |            |       |  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:        405764.0 ave      405764 max      405764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405764
Ave neighs/atom = 101.44100
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 = 273.335685356011, Press = 1.32437609821381
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   -22713.218   -22713.218   -22855.169   -22855.169     274.6134     274.6134    55186.576    55186.576    867.27805    867.27805 
   16000   -22713.981   -22713.981   -22855.713   -22855.713    274.19052    274.19052    55245.085    55245.085   -1855.5321   -1855.5321 
Loop time of 47.8691 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.805 ns/day, 13.297 hours/ns, 20.890 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    | 47.449     | 47.449     | 47.449     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067131   | 0.067131   | 0.067131   |   0.0 |  0.14
Output  | 0.00011852 | 0.00011852 | 0.00011852 |   0.0 |  0.00
Modify  | 0.30626    | 0.30626    | 0.30626    |   0.0 |  0.64
Other   |            | 0.04662    |            |       |  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:        406232.0 ave      406232 max      406232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406232
Ave neighs/atom = 101.55800
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 = 273.321725434341, Press = -1.8579493319461
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   -22713.981   -22713.981   -22855.713   -22855.713    274.19052    274.19052    55245.085    55245.085   -1855.5321   -1855.5321 
   17000   -22710.863   -22710.863   -22854.333   -22854.333    277.55425    277.55425     55205.43     55205.43    82.041226    82.041226 
Loop time of 45.4947 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.899 ns/day, 12.637 hours/ns, 21.981 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    | 45.082     | 45.082     | 45.082     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065959   | 0.065959   | 0.065959   |   0.0 |  0.14
Output  | 0.00011437 | 0.00011437 | 0.00011437 |   0.0 |  0.00
Modify  | 0.30068    | 0.30068    | 0.30068    |   0.0 |  0.66
Other   |            | 0.04584    |            |       |  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:        405704.0 ave      405704 max      405704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405704
Ave neighs/atom = 101.42600
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 = 273.455491214364, Press = -6.75036589013072
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   -22710.863   -22710.863   -22854.333   -22854.333    277.55425    277.55425     55205.43     55205.43    82.041226    82.041226 
   18000   -22713.853   -22713.853    -22856.51    -22856.51    275.97995    275.97995    55180.452    55180.452    1035.9449    1035.9449 
Loop time of 43.7521 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.975 ns/day, 12.153 hours/ns, 22.856 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    | 43.352     | 43.352     | 43.352     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064227   | 0.064227   | 0.064227   |   0.0 |  0.15
Output  | 7.5439e-05 | 7.5439e-05 | 7.5439e-05 |   0.0 |  0.00
Modify  | 0.2913     | 0.2913     | 0.2913     |   0.0 |  0.67
Other   |            | 0.04457    |            |       |  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:        406096.0 ave      406096 max      406096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406096
Ave neighs/atom = 101.52400
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 = 273.451980016229, Press = -0.660270635906002
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 
   18000   -22713.853   -22713.853    -22856.51    -22856.51    275.97995    275.97995    55180.452    55180.452    1035.9449    1035.9449 
   19000   -22718.937   -22718.937   -22858.829   -22858.829    270.63029    270.63029    55168.059    55168.059    1398.2847    1398.2847 
Loop time of 43.5012 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.986 ns/day, 12.084 hours/ns, 22.988 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    | 43.106     | 43.106     | 43.106     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063403   | 0.063403   | 0.063403   |   0.0 |  0.15
Output  | 7.3908e-05 | 7.3908e-05 | 7.3908e-05 |   0.0 |  0.00
Modify  | 0.28836    | 0.28836    | 0.28836    |   0.0 |  0.66
Other   |            | 0.04349    |            |       |  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:        406014.0 ave      406014 max      406014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406014
Ave neighs/atom = 101.50350
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 = 273.399038321024, Press = -0.78742331141672
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 
   19000   -22718.937   -22718.937   -22858.829   -22858.829    270.63029    270.63029    55168.059    55168.059    1398.2847    1398.2847 
   20000    -22713.27    -22713.27   -22856.878   -22856.878    277.82122    277.82122    55233.987    55233.987   -1409.1289   -1409.1289 
Loop time of 43.731 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.976 ns/day, 12.148 hours/ns, 22.867 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    | 43.337     | 43.337     | 43.337     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063288   | 0.063288   | 0.063288   |   0.0 |  0.14
Output  | 0.00010059 | 0.00010059 | 0.00010059 |   0.0 |  0.00
Modify  | 0.28822    | 0.28822    | 0.28822    |   0.0 |  0.66
Other   |            | 0.0428     |            |       |  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:        406112.0 ave      406112 max      406112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406112
Ave neighs/atom = 101.52800
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
55204.7036347916

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0