# 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 3.8733648657798767*${_u_distance}
variable latticeconst_converted equal 3.8733648657798767*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.87336486577988
Lattice spacing in x,y,z = 3.8733649 3.8733649 3.8733649
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 (38.733649 38.733649 38.733649)
  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 (38.733649 38.733649 38.733649)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

kim_interactions Pd

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

kim interactions Pd
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_SamolyukBelandStocks_2016_NiPd__MO_532072268679_000
pair_coeff * * Pd
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58111.9202651493    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58111.9202651493/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58111.9202651493/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58111.9202651493/(1*1*${_u_distance})
variable      V0_metal equal 58111.9202651493/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58111.9202651493*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58111.9202651493 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_532072268679_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 = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15479.715   -15479.715   -15651.924   -15651.924       333.15       333.15     58111.92     58111.92    3165.3563    3165.3563 
    1000   -15284.605   -15284.605   -15470.528   -15470.528    359.68125    359.68125    58988.464    58988.464   -3475.9665   -3475.9665 
Loop time of 31.995 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.700 ns/day, 8.887 hours/ns, 31.255 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.537     | 31.537     | 31.537     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071419   | 0.071419   | 0.071419   |   0.0 |  0.22
Output  | 0.00028104 | 0.00028104 | 0.00028104 |   0.0 |  0.00
Modify  | 0.33541    | 0.33541    | 0.33541    |   0.0 |  1.05
Other   |            | 0.05105    |            |       |  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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      704000.0 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176.00000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15284.605   -15284.605   -15470.528   -15470.528    359.68125    359.68125    58988.464    58988.464   -3475.9665   -3475.9665 
    2000   -15306.686   -15306.686   -15472.956   -15472.956    321.66207    321.66207    58863.576    58863.576   -123.97837   -123.97837 
Loop time of 33.1347 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.608 ns/day, 9.204 hours/ns, 30.180 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    | 32.665     | 32.665     | 32.665     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074068   | 0.074068   | 0.074068   |   0.0 |  0.22
Output  | 0.00015791 | 0.00015791 | 0.00015791 |   0.0 |  0.00
Modify  | 0.34352    | 0.34352    | 0.34352    |   0.0 |  1.04
Other   |            | 0.05243    |            |       |  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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      689916.0 ave      689916 max      689916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 689916
Ave neighs/atom = 172.47900
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15306.686   -15306.686   -15472.956   -15472.956    321.66207    321.66207    58863.576    58863.576   -123.97837   -123.97837 
    3000   -15293.302   -15293.302   -15467.894   -15467.894    337.76049    337.76049    58901.493    58901.493   -598.49831   -598.49831 
Loop time of 32.1398 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.688 ns/day, 8.928 hours/ns, 31.114 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    | 31.697     | 31.697     | 31.697     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069976   | 0.069976   | 0.069976   |   0.0 |  0.22
Output  | 0.00014134 | 0.00014134 | 0.00014134 |   0.0 |  0.00
Modify  | 0.32156    | 0.32156    | 0.32156    |   0.0 |  1.00
Other   |            | 0.05099    |            |       |  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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      691132.0 ave      691132 max      691132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 691132
Ave neighs/atom = 172.78300
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15293.302   -15293.302   -15467.894   -15467.894    337.76049    337.76049    58901.493    58901.493   -598.49831   -598.49831 
    4000   -15306.899   -15306.899   -15471.988   -15471.988    319.37753    319.37753    58838.337    58838.337    867.10447    867.10447 
Loop time of 31.2197 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.767 ns/day, 8.672 hours/ns, 32.031 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    | 30.791     | 30.791     | 30.791     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067824   | 0.067824   | 0.067824   |   0.0 |  0.22
Output  | 0.00010854 | 0.00010854 | 0.00010854 |   0.0 |  0.00
Modify  | 0.30894    | 0.30894    | 0.30894    |   0.0 |  0.99
Other   |            | 0.05225    |            |       |  0.17

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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      690658.0 ave      690658 max      690658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 690658
Ave neighs/atom = 172.66450
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15306.899   -15306.899   -15471.988   -15471.988    319.37753    319.37753    58838.337    58838.337    867.10447    867.10447 
    5000   -15295.196   -15295.196   -15467.924   -15467.924    334.15489    334.15489    58875.183    58875.183    328.64579    328.64579 
Loop time of 30.3259 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.849 ns/day, 8.424 hours/ns, 32.975 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    | 29.923     | 29.923     | 29.923     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063507   | 0.063507   | 0.063507   |   0.0 |  0.21
Output  | 0.00010257 | 0.00010257 | 0.00010257 |   0.0 |  0.00
Modify  | 0.29188    | 0.29188    | 0.29188    |   0.0 |  0.96
Other   |            | 0.04775    |            |       |  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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      690770.0 ave      690770 max      690770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 690770
Ave neighs/atom = 172.69250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 334.1896874516, Press = -578.586916699378
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15295.196   -15295.196   -15467.924   -15467.924    334.15489    334.15489    58875.183    58875.183    328.64579    328.64579 
    6000   -15303.281   -15303.281   -15473.582   -15473.582    329.45959    329.45959    58803.663    58803.663    1878.5974    1878.5974 
Loop time of 29.9472 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.885 ns/day, 8.319 hours/ns, 33.392 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    | 29.555     | 29.555     | 29.555     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062494   | 0.062494   | 0.062494   |   0.0 |  0.21
Output  | 7.3496e-05 | 7.3496e-05 | 7.3496e-05 |   0.0 |  0.00
Modify  | 0.28703    | 0.28703    | 0.28703    |   0.0 |  0.96
Other   |            | 0.04228    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      690068.0 ave      690068 max      690068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 690068
Ave neighs/atom = 172.51700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.164713863403, Press = -31.6886363770899
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15303.281   -15303.281   -15473.582   -15473.582    329.45959    329.45959    58803.663    58803.663    1878.5974    1878.5974 
    7000   -15298.662   -15298.662   -15468.334   -15468.334    328.24236    328.24236    58911.483    58911.483   -1035.2749   -1035.2749 
Loop time of 29.9791 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.882 ns/day, 8.328 hours/ns, 33.357 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    | 29.585     | 29.585     | 29.585     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0626     | 0.0626     | 0.0626     |   0.0 |  0.21
Output  | 0.00010226 | 0.00010226 | 0.00010226 |   0.0 |  0.00
Modify  | 0.2889     | 0.2889     | 0.2889     |   0.0 |  0.96
Other   |            | 0.04297    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      691354.0 ave      691354 max      691354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 691354
Ave neighs/atom = 172.83850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.098822600806, Press = -17.7359656804462
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15298.662   -15298.662   -15468.334   -15468.334    328.24236    328.24236    58911.483    58911.483   -1035.2749   -1035.2749 
    8000   -15301.046   -15301.046   -15473.175   -15473.175    332.99522    332.99522    58852.577    58852.577    112.77633    112.77633 
Loop time of 29.9787 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.882 ns/day, 8.327 hours/ns, 33.357 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    | 29.584     | 29.584     | 29.584     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06259    | 0.06259    | 0.06259    |   0.0 |  0.21
Output  | 0.00010186 | 0.00010186 | 0.00010186 |   0.0 |  0.00
Modify  | 0.28886    | 0.28886    | 0.28886    |   0.0 |  0.96
Other   |            | 0.04316    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      689784.0 ave      689784 max      689784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 689784
Ave neighs/atom = 172.44600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.03185870699, Press = -16.7658744737474
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15301.046   -15301.046   -15473.175   -15473.175    332.99522    332.99522    58852.577    58852.577    112.77633    112.77633 
    9000   -15296.123   -15296.123    -15470.68    -15470.68    337.69198    337.69198    58910.164    58910.164   -1248.7764   -1248.7764 
Loop time of 29.9881 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.881 ns/day, 8.330 hours/ns, 33.347 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    | 29.593     | 29.593     | 29.593     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062644   | 0.062644   | 0.062644   |   0.0 |  0.21
Output  | 0.00010201 | 0.00010201 | 0.00010201 |   0.0 |  0.00
Modify  | 0.28887    | 0.28887    | 0.28887    |   0.0 |  0.96
Other   |            | 0.04302    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      691676.0 ave      691676 max      691676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 691676
Ave neighs/atom = 172.91900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.345130819851, Press = -10.5733900250417
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15296.123   -15296.123    -15470.68    -15470.68    337.69198    337.69198    58910.164    58910.164   -1248.7764   -1248.7764 
   10000   -15305.519   -15305.519   -15476.999   -15476.999    331.73988    331.73988    58857.516    58857.516   -334.40438   -334.40438 
Loop time of 29.9519 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.885 ns/day, 8.320 hours/ns, 33.387 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    | 29.558     | 29.558     | 29.558     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062783   | 0.062783   | 0.062783   |   0.0 |  0.21
Output  | 0.00010375 | 0.00010375 | 0.00010375 |   0.0 |  0.00
Modify  | 0.28867    | 0.28867    | 0.28867    |   0.0 |  0.96
Other   |            | 0.04276    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      690542.0 ave      690542 max      690542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 690542
Ave neighs/atom = 172.63550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
58870.8219078416

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0