# 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-XXXXXXfpfFzu/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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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   -22869.144   -22869.144       -23000       -23000       253.15       253.15    54872.021    54872.021    2547.2845    2547.2845 
    1000   -22727.421   -22727.421   -22863.695   -22863.695    263.63168    263.63168    55211.009    55211.009   -1357.1882   -1357.1882 
Loop time of 68.6049 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.259 ns/day, 19.057 hours/ns, 14.576 timesteps/s
74.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.015     | 68.015     | 68.015     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089187   | 0.089187   | 0.089187   |   0.0 |  0.13
Output  | 0.0004132  | 0.0004132  | 0.0004132  |   0.0 |  0.00
Modify  | 0.41206    | 0.41206    | 0.41206    |   0.0 |  0.60
Other   |            | 0.08867    |            |       |  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:        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   -22727.421   -22727.421   -22863.695   -22863.695    263.63168    263.63168    55211.009    55211.009   -1357.1882   -1357.1882 
    2000   -22738.018   -22738.018   -22870.113   -22870.113    255.54604    255.54604    55160.599    55160.599     560.2636     560.2636 
Loop time of 63.1621 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.368 ns/day, 17.545 hours/ns, 15.832 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.584     | 62.584     | 62.584     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090785   | 0.090785   | 0.090785   |   0.0 |  0.14
Output  | 0.0001568  | 0.0001568  | 0.0001568  |   0.0 |  0.00
Modify  | 0.40888    | 0.40888    | 0.40888    |   0.0 |  0.65
Other   |            | 0.07798    |            |       |  0.12

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:        405974.0 ave      405974 max      405974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405974
Ave neighs/atom = 101.49350
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   -22738.018   -22738.018   -22870.113   -22870.113    255.54604    255.54604    55160.599    55160.599     560.2636     560.2636 
    3000   -22734.104   -22734.104   -22871.754   -22871.754    266.29391    266.29391    55212.862    55212.862    -1957.762    -1957.762 
Loop time of 60.0091 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.440 ns/day, 16.669 hours/ns, 16.664 timesteps/s
85.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.451     | 59.451     | 59.451     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10804    | 0.10804    | 0.10804    |   0.0 |  0.18
Output  | 0.00015196 | 0.00015196 | 0.00015196 |   0.0 |  0.00
Modify  | 0.38547    | 0.38547    | 0.38547    |   0.0 |  0.64
Other   |            | 0.06462    |            |       |  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:        405690.0 ave      405690 max      405690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405690
Ave neighs/atom = 101.42250
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   -22734.104   -22734.104   -22871.754   -22871.754    266.29391    266.29391    55212.862    55212.862    -1957.762    -1957.762 
    4000   -22734.996   -22734.996   -22872.176   -22872.176    265.38489    265.38489    55130.925    55130.925    1862.9456    1862.9456 
Loop time of 49.8689 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.733 ns/day, 13.852 hours/ns, 20.053 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.439     | 49.439     | 49.439     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069874   | 0.069874   | 0.069874   |   0.0 |  0.14
Output  | 0.00016312 | 0.00016312 | 0.00016312 |   0.0 |  0.00
Modify  | 0.31056    | 0.31056    | 0.31056    |   0.0 |  0.62
Other   |            | 0.04939    |            |       |  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:        405267.0 ave      405267 max      405267 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405267
Ave neighs/atom = 101.31675
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   -22734.996   -22734.996   -22872.176   -22872.176    265.38489    265.38489    55130.925    55130.925    1862.9456    1862.9456 
    5000   -22736.573   -22736.573    -22869.28    -22869.28    256.72981    256.72981    55196.435    55196.435   -1195.1269   -1195.1269 
Loop time of 53.142 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.626 ns/day, 14.762 hours/ns, 18.817 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    | 52.663     | 52.663     | 52.663     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077347   | 0.077347   | 0.077347   |   0.0 |  0.15
Output  | 0.00010778 | 0.00010778 | 0.00010778 |   0.0 |  0.00
Modify  | 0.34581    | 0.34581    | 0.34581    |   0.0 |  0.65
Other   |            | 0.05606    |            |       |  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:        405715.0 ave      405715 max      405715 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405715
Ave neighs/atom = 101.42875
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 = 254.259234947856, Press = -31.618569715386
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   -22736.573   -22736.573    -22869.28    -22869.28    256.72981    256.72981    55196.435    55196.435   -1195.1269   -1195.1269 
    6000   -22733.261   -22733.261   -22865.169   -22865.169     255.1859     255.1859    55204.718    55204.718   -1034.8396   -1034.8396 
Loop time of 55.5665 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.555 ns/day, 15.435 hours/ns, 17.996 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    | 55.042     | 55.042     | 55.042     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08276    | 0.08276    | 0.08276    |   0.0 |  0.15
Output  | 0.00012033 | 0.00012033 | 0.00012033 |   0.0 |  0.00
Modify  | 0.38134    | 0.38134    | 0.38134    |   0.0 |  0.69
Other   |            | 0.05992    |            |       |  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:        405688.0 ave      405688 max      405688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405688
Ave neighs/atom = 101.42200
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 = 252.787024421779, Press = 40.6176538248637
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   -22733.261   -22733.261   -22865.169   -22865.169     255.1859     255.1859    55204.718    55204.718   -1034.8396   -1034.8396 
    7000    -22737.47    -22737.47   -22865.888   -22865.888    248.43257    248.43257    55144.614    55144.614    1566.6567    1566.6567 
Loop time of 51.7828 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.669 ns/day, 14.384 hours/ns, 19.311 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    | 51.307     | 51.307     | 51.307     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073788   | 0.073788   | 0.073788   |   0.0 |  0.14
Output  | 9.4244e-05 | 9.4244e-05 | 9.4244e-05 |   0.0 |  0.00
Modify  | 0.34624    | 0.34624    | 0.34624    |   0.0 |  0.67
Other   |            | 0.0558     |            |       |  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:        405462.0 ave      405462 max      405462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405462
Ave neighs/atom = 101.36550
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 = 253.061357620721, Press = 38.9495421699852
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    -22737.47    -22737.47   -22865.888   -22865.888    248.43257    248.43257    55144.614    55144.614    1566.6567    1566.6567 
    8000   -22734.273   -22734.273   -22869.434   -22869.434    261.47689    261.47689    55139.228    55139.228    1667.4692    1667.4692 
Loop time of 49.8327 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.734 ns/day, 13.842 hours/ns, 20.067 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    | 49.367     | 49.367     | 49.367     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069896   | 0.069896   | 0.069896   |   0.0 |  0.14
Output  | 0.00023142 | 0.00023142 | 0.00023142 |   0.0 |  0.00
Modify  | 0.33831    | 0.33831    | 0.33831    |   0.0 |  0.68
Other   |            | 0.05739    |            |       |  0.12

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:        406103.0 ave      406103 max      406103 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406103
Ave neighs/atom = 101.52575
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 = 253.107233415116, Press = 11.3446632382168
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   -22734.273   -22734.273   -22869.434   -22869.434    261.47689    261.47689    55139.228    55139.228    1667.4692    1667.4692 
    9000   -22735.965   -22735.965    -22865.67    -22865.67    250.92376    250.92376    55171.844    55171.844    424.75892    424.75892 
Loop time of 49.3031 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.752 ns/day, 13.695 hours/ns, 20.283 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    | 48.857     | 48.857     | 48.857     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070044   | 0.070044   | 0.070044   |   0.0 |  0.14
Output  | 0.00014588 | 0.00014588 | 0.00014588 |   0.0 |  0.00
Modify  | 0.32518    | 0.32518    | 0.32518    |   0.0 |  0.66
Other   |            | 0.05033    |            |       |  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:        405873.0 ave      405873 max      405873 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405873
Ave neighs/atom = 101.46825
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 = 253.095578199827, Press = -2.15552999182441
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   -22735.965   -22735.965    -22865.67    -22865.67    250.92376    250.92376    55171.844    55171.844    424.75892    424.75892 
   10000   -22736.754   -22736.754   -22865.904   -22865.904    249.84909    249.84909     55184.94     55184.94   -232.36691   -232.36691 
Loop time of 50.0712 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.726 ns/day, 13.909 hours/ns, 19.972 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    | 49.614     | 49.614     | 49.614     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071175   | 0.071175   | 0.071175   |   0.0 |  0.14
Output  | 0.00021082 | 0.00021082 | 0.00021082 |   0.0 |  0.00
Modify  | 0.33449    | 0.33449    | 0.33449    |   0.0 |  0.67
Other   |            | 0.05148    |            |       |  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:        405742.0 ave      405742 max      405742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405742
Ave neighs/atom = 101.43550
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 = 253.173540637758, Press = 0.956620633378352
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   -22736.754   -22736.754   -22865.904   -22865.904    249.84909    249.84909     55184.94     55184.94   -232.36691   -232.36691 
   11000   -22733.807   -22733.807   -22868.023   -22868.023    259.65033    259.65033    55228.329    55228.329   -2527.1683   -2527.1683 
Loop time of 47.6505 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.813 ns/day, 13.236 hours/ns, 20.986 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    | 47.227     | 47.227     | 47.227     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066805   | 0.066805   | 0.066805   |   0.0 |  0.14
Output  | 0.00010725 | 0.00010725 | 0.00010725 |   0.0 |  0.00
Modify  | 0.30772    | 0.30772    | 0.30772    |   0.0 |  0.65
Other   |            | 0.04844    |            |       |  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:        405508.0 ave      405508 max      405508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405508
Ave neighs/atom = 101.37700
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 = 253.074292537614, Press = 4.47858831797873
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   -22733.807   -22733.807   -22868.023   -22868.023    259.65033    259.65033    55228.329    55228.329   -2527.1683   -2527.1683 
   12000   -22737.239   -22737.239   -22868.137   -22868.137    253.23007    253.23007    55135.342    55135.342    1926.5729    1926.5729 
Loop time of 47.1904 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.831 ns/day, 13.108 hours/ns, 21.191 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    | 46.773     | 46.773     | 46.773     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06622    | 0.06622    | 0.06622    |   0.0 |  0.14
Output  | 0.00012545 | 0.00012545 | 0.00012545 |   0.0 |  0.00
Modify  | 0.30454    | 0.30454    | 0.30454    |   0.0 |  0.65
Other   |            | 0.04667    |            |       |  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:        405375.0 ave      405375 max      405375 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405375
Ave neighs/atom = 101.34375
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 = 253.082258366541, Press = 6.96453251098593
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   -22737.239   -22737.239   -22868.137   -22868.137    253.23007    253.23007    55135.342    55135.342    1926.5729    1926.5729 
   13000    -22733.46    -22733.46     -22866.7     -22866.7    257.76134    257.76134     55166.28     55166.28    666.62679    666.62679 
Loop time of 46.7596 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.848 ns/day, 12.989 hours/ns, 21.386 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    | 46.349     | 46.349     | 46.349     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065166   | 0.065166   | 0.065166   |   0.0 |  0.14
Output  | 0.00011225 | 0.00011225 | 0.00011225 |   0.0 |  0.00
Modify  | 0.29891    | 0.29891    | 0.29891    |   0.0 |  0.64
Other   |            | 0.04632    |            |       |  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:        405928.0 ave      405928 max      405928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405928
Ave neighs/atom = 101.48200
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 = 253.043964512932, Press = -2.98188867649651
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    -22733.46    -22733.46     -22866.7     -22866.7    257.76134    257.76134     55166.28     55166.28    666.62679    666.62679 
   14000   -22736.231   -22736.231   -22862.887   -22862.887    245.02462    245.02462    55174.479    55174.479    371.42272    371.42272 
Loop time of 47.0643 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.836 ns/day, 13.073 hours/ns, 21.248 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    | 46.65      | 46.65      | 46.65      |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065345   | 0.065345   | 0.065345   |   0.0 |  0.14
Output  | 0.00011256 | 0.00011256 | 0.00011256 |   0.0 |  0.00
Modify  | 0.30147    | 0.30147    | 0.30147    |   0.0 |  0.64
Other   |            | 0.0471     |            |       |  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:        405647.0 ave      405647 max      405647 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405647
Ave neighs/atom = 101.41175
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 = 252.888748853265, Press = 2.88204965000909
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   -22736.231   -22736.231   -22862.887   -22862.887    245.02462    245.02462    55174.479    55174.479    371.42272    371.42272 
   15000   -22732.433   -22732.433   -22865.212   -22865.212    256.87141    256.87141    55151.676    55151.676    1361.6537    1361.6537 
Loop time of 46.8798 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.843 ns/day, 13.022 hours/ns, 21.331 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    | 46.465     | 46.465     | 46.465     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065558   | 0.065558   | 0.065558   |   0.0 |  0.14
Output  | 0.00011011 | 0.00011011 | 0.00011011 |   0.0 |  0.00
Modify  | 0.30175    | 0.30175    | 0.30175    |   0.0 |  0.64
Other   |            | 0.047      |            |       |  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:        405949.0 ave      405949 max      405949 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405949
Ave neighs/atom = 101.48725
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 = 252.863363881484, Press = 0.54630651567669
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   -22732.433   -22732.433   -22865.212   -22865.212    256.87141    256.87141    55151.676    55151.676    1361.6537    1361.6537 
   16000   -22735.024   -22735.024    -22863.83    -22863.83    249.18549    249.18549    55210.637    55210.637   -1196.1658   -1196.1658 
Loop time of 46.8012 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.846 ns/day, 13.000 hours/ns, 21.367 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    | 46.387     | 46.387     | 46.387     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065272   | 0.065272   | 0.065272   |   0.0 |  0.14
Output  | 0.00011506 | 0.00011506 | 0.00011506 |   0.0 |  0.00
Modify  | 0.30138    | 0.30138    | 0.30138    |   0.0 |  0.64
Other   |            | 0.04701    |            |       |  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:        406082.0 ave      406082 max      406082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406082
Ave neighs/atom = 101.52050
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 = 253.01072544669, Press = -0.653475680248543
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   -22735.024   -22735.024    -22863.83    -22863.83    249.18549    249.18549    55210.637    55210.637   -1196.1658   -1196.1658 
   17000   -22734.471   -22734.471   -22864.734   -22864.734     252.0029     252.0029    55179.247    55179.247    118.22541    118.22541 
Loop time of 46.6747 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.851 ns/day, 12.965 hours/ns, 21.425 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    | 46.261     | 46.261     | 46.261     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065481   | 0.065481   | 0.065481   |   0.0 |  0.14
Output  | 0.00010461 | 0.00010461 | 0.00010461 |   0.0 |  0.00
Modify  | 0.30106    | 0.30106    | 0.30106    |   0.0 |  0.65
Other   |            | 0.04709    |            |       |  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:        405531.0 ave      405531 max      405531 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405531
Ave neighs/atom = 101.38275
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 = 253.050112352746, Press = 6.05380126676672
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   -22734.471   -22734.471   -22864.734   -22864.734     252.0029     252.0029    55179.247    55179.247    118.22541    118.22541 
   18000   -22735.532   -22735.532   -22867.151   -22867.151     254.6269     254.6269    55150.027    55150.027    1268.1774    1268.1774 
Loop time of 44.1582 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.957 ns/day, 12.266 hours/ns, 22.646 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    | 43.752     | 43.752     | 43.752     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064098   | 0.064098   | 0.064098   |   0.0 |  0.15
Output  | 0.00010386 | 0.00010386 | 0.00010386 |   0.0 |  0.00
Modify  | 0.29615    | 0.29615    | 0.29615    |   0.0 |  0.67
Other   |            | 0.04567    |            |       |  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:        405711.0 ave      405711 max      405711 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405711
Ave neighs/atom = 101.42775
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 = 253.125447141982, Press = 4.33337255710226
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   -22735.532   -22735.532   -22867.151   -22867.151     254.6269     254.6269    55150.027    55150.027    1268.1774    1268.1774 
   19000   -22738.778   -22738.778   -22869.385   -22869.385    252.66657    252.66657    55206.952    55206.952   -1577.8142   -1577.8142 
Loop time of 43.7321 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.976 ns/day, 12.148 hours/ns, 22.866 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    | 43.338     | 43.338     | 43.338     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063142   | 0.063142   | 0.063142   |   0.0 |  0.14
Output  | 0.00010494 | 0.00010494 | 0.00010494 |   0.0 |  0.00
Modify  | 0.28779    | 0.28779    | 0.28779    |   0.0 |  0.66
Other   |            | 0.04279    |            |       |  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:        405817.0 ave      405817 max      405817 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405817
Ave neighs/atom = 101.45425
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 = 253.004974148485, Press = 1.11268111931325
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   -22738.778   -22738.778   -22869.385   -22869.385    252.66657    252.66657    55206.952    55206.952   -1577.8142   -1577.8142 
   20000   -22731.729   -22731.729     -22865.8     -22865.8    259.37003    259.37003    55213.839    55213.839    -1523.545    -1523.545 
Loop time of 44.0213 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.963 ns/day, 12.228 hours/ns, 22.716 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    | 43.626     | 43.626     | 43.626     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062932   | 0.062932   | 0.062932   |   0.0 |  0.14
Output  | 7.7425e-05 | 7.7425e-05 | 7.7425e-05 |   0.0 |  0.00
Modify  | 0.28972    | 0.28972    | 0.28972    |   0.0 |  0.66
Other   |            | 0.04293    |            |       |  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:        405467.0 ave      405467 max      405467 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405467
Ave neighs/atom = 101.36675
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 = 253.0084052477, Press = 2.12328559716455
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 
   20000   -22731.729   -22731.729     -22865.8     -22865.8    259.37003    259.37003    55213.839    55213.839    -1523.545    -1523.545 
   21000   -22736.854   -22736.854   -22867.577   -22867.577    252.89221    252.89221    55204.951    55204.951   -1365.9393   -1365.9393 
Loop time of 43.9485 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.966 ns/day, 12.208 hours/ns, 22.754 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    | 43.558     | 43.558     | 43.558     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062657   | 0.062657   | 0.062657   |   0.0 |  0.14
Output  | 7.6036e-05 | 7.6036e-05 | 7.6036e-05 |   0.0 |  0.00
Modify  | 0.28689    | 0.28689    | 0.28689    |   0.0 |  0.65
Other   |            | 0.04093    |            |       |  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:        405457.0 ave      405457 max      405457 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405457
Ave neighs/atom = 101.36425
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 = 253.036194699264, Press = 3.10442984111766
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 
   21000   -22736.854   -22736.854   -22867.577   -22867.577    252.89221    252.89221    55204.951    55204.951   -1365.9393   -1365.9393 
   22000   -22734.643   -22734.643    -22869.14    -22869.14    260.19371    260.19371    55124.201    55124.201    2307.6266    2307.6266 
Loop time of 43.8655 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.970 ns/day, 12.185 hours/ns, 22.797 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    | 43.472     | 43.472     | 43.472     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062817   | 0.062817   | 0.062817   |   0.0 |  0.14
Output  | 0.00010448 | 0.00010448 | 0.00010448 |   0.0 |  0.00
Modify  | 0.28863    | 0.28863    | 0.28863    |   0.0 |  0.66
Other   |            | 0.0423     |            |       |  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:        405576.0 ave      405576 max      405576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405576
Ave neighs/atom = 101.39400
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 = 253.101631527862, Press = 3.36781806523946
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 
   22000   -22734.643   -22734.643    -22869.14    -22869.14    260.19371    260.19371    55124.201    55124.201    2307.6266    2307.6266 
   23000   -22738.051   -22738.051   -22867.579   -22867.579    250.58081    250.58081    55147.869    55147.869    1288.0009    1288.0009 
Loop time of 43.8246 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.971 ns/day, 12.174 hours/ns, 22.818 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    | 43.431     | 43.431     | 43.431     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062537   | 0.062537   | 0.062537   |   0.0 |  0.14
Output  | 7.8468e-05 | 7.8468e-05 | 7.8468e-05 |   0.0 |  0.00
Modify  | 0.28907    | 0.28907    | 0.28907    |   0.0 |  0.66
Other   |            | 0.04198    |            |       |  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:        406082.0 ave      406082 max      406082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 406082
Ave neighs/atom = 101.52050
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
55178.5086234552

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0