# 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 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/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    -15510.73    -15510.73   -15651.924   -15651.924       273.15       273.15     58111.92     58111.92    2595.2955    2595.2955 
    1000    -15352.95    -15352.95   -15505.424   -15505.424     294.9717     294.9717     58780.55     58780.55   -1685.0682   -1685.0682 
Loop time of 29.1636 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.963 ns/day, 8.101 hours/ns, 34.289 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.78      | 28.78      | 28.78      |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061602   | 0.061602   | 0.061602   |   0.0 |  0.21
Output  | 0.00018466 | 0.00018466 | 0.00018466 |   0.0 |  0.00
Modify  | 0.27988    | 0.27988    | 0.27988    |   0.0 |  0.96
Other   |            | 0.0418     |            |       |  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:      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    -15352.95    -15352.95   -15505.424   -15505.424     294.9717     294.9717     58780.55     58780.55   -1685.0682   -1685.0682 
    2000   -15369.789   -15369.789   -15504.062   -15504.062    259.75967    259.75967    58726.108    58726.108   -22.826471   -22.826471 
Loop time of 31.1028 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.778 ns/day, 8.640 hours/ns, 32.151 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    | 30.66      | 30.66      | 30.66      |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067634   | 0.067634   | 0.067634   |   0.0 |  0.22
Output  | 0.00013021 | 0.00013021 | 0.00013021 |   0.0 |  0.00
Modify  | 0.32716    | 0.32716    | 0.32716    |   0.0 |  1.05
Other   |            | 0.04833    |            |       |  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:      695072.0 ave      695072 max      695072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695072
Ave neighs/atom = 173.76800
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   -15369.789   -15369.789   -15504.062   -15504.062    259.75967    259.75967    58726.108    58726.108   -22.826471   -22.826471 
    3000   -15360.379   -15360.379   -15503.904   -15503.904    277.65815    277.65815    58750.883    58750.883   -674.80503   -674.80503 
Loop time of 32.1508 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.687 ns/day, 8.931 hours/ns, 31.103 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    | 31.703     | 31.703     | 31.703     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071275   | 0.071275   | 0.071275   |   0.0 |  0.22
Output  | 0.00013788 | 0.00013788 | 0.00013788 |   0.0 |  0.00
Modify  | 0.32234    | 0.32234    | 0.32234    |   0.0 |  1.00
Other   |            | 0.05404    |            |       |  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:      695352.0 ave      695352 max      695352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695352
Ave neighs/atom = 173.83800
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   -15360.379   -15360.379   -15503.904   -15503.904    277.65815    277.65815    58750.883    58750.883   -674.80503   -674.80503 
    4000   -15368.766   -15368.766   -15506.706   -15506.706     266.8542     266.8542    58675.365    58675.365    1324.8958    1324.8958 
Loop time of 31.2127 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.768 ns/day, 8.670 hours/ns, 32.038 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    | 30.789     | 30.789     | 30.789     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067696   | 0.067696   | 0.067696   |   0.0 |  0.22
Output  | 0.00014579 | 0.00014579 | 0.00014579 |   0.0 |  0.00
Modify  | 0.30683    | 0.30683    | 0.30683    |   0.0 |  0.98
Other   |            | 0.04936    |            |       |  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:      695206.0 ave      695206 max      695206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695206
Ave neighs/atom = 173.80150
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   -15368.766   -15368.766   -15506.706   -15506.706     266.8542     266.8542    58675.365    58675.365    1324.8958    1324.8958 
    5000   -15361.809   -15361.809   -15505.565   -15505.565    278.10637    278.10637      58759.6      58759.6   -1142.3331   -1142.3331 
Loop time of 30.4695 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.836 ns/day, 8.464 hours/ns, 32.820 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    | 30.071     | 30.071     | 30.071     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064196   | 0.064196   | 0.064196   |   0.0 |  0.21
Output  | 6.642e-05  | 6.642e-05  | 6.642e-05  |   0.0 |  0.00
Modify  | 0.29146    | 0.29146    | 0.29146    |   0.0 |  0.96
Other   |            | 0.04306    |            |       |  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:      695554.0 ave      695554 max      695554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695554
Ave neighs/atom = 173.88850
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 = 274.844323004739, Press = 58.1910811023885
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   -15361.809   -15361.809   -15505.565   -15505.565    278.10637    278.10637      58759.6      58759.6   -1142.3331   -1142.3331 
    6000   -15367.249   -15367.249   -15506.804   -15506.804     269.9783     269.9783    58711.194    58711.194    231.87285    231.87285 
Loop time of 30.4653 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.836 ns/day, 8.463 hours/ns, 32.824 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    | 30.059     | 30.059     | 30.059     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063935   | 0.063935   | 0.063935   |   0.0 |  0.21
Output  | 0.00010336 | 0.00010336 | 0.00010336 |   0.0 |  0.00
Modify  | 0.29927    | 0.29927    | 0.29927    |   0.0 |  0.98
Other   |            | 0.04275    |            |       |  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:      694858.0 ave      694858 max      694858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694858
Ave neighs/atom = 173.71450
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 = 272.864071241986, Press = 7.01268972708266
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   -15367.249   -15367.249   -15506.804   -15506.804     269.9783     269.9783    58711.194    58711.194    231.87285    231.87285 
    7000   -15361.931   -15361.931   -15505.199   -15505.199    277.16166    277.16166    58738.952    58738.952   -461.97982   -461.97982 
Loop time of 30.4209 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.840 ns/day, 8.450 hours/ns, 32.872 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    | 30.014     | 30.014     | 30.014     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06402    | 0.06402    | 0.06402    |   0.0 |  0.21
Output  | 7.4788e-05 | 7.4788e-05 | 7.4788e-05 |   0.0 |  0.00
Modify  | 0.29965    | 0.29965    | 0.29965    |   0.0 |  0.99
Other   |            | 0.04298    |            |       |  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:      695232.0 ave      695232 max      695232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695232
Ave neighs/atom = 173.80800
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 = 272.970018838591, Press = 21.3854601700286
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   -15361.931   -15361.931   -15505.199   -15505.199    277.16166    277.16166    58738.952    58738.952   -461.97982   -461.97982 
    8000   -15365.489   -15365.489   -15508.797   -15508.797    277.23888    277.23888    58716.939    58716.939   -233.02856   -233.02856 
Loop time of 30.4306 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.839 ns/day, 8.453 hours/ns, 32.862 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    | 30.026     | 30.026     | 30.026     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064036   | 0.064036   | 0.064036   |   0.0 |  0.21
Output  | 0.00011605 | 0.00011605 | 0.00011605 |   0.0 |  0.00
Modify  | 0.29817    | 0.29817    | 0.29817    |   0.0 |  0.98
Other   |            | 0.04266    |            |       |  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:      695144.0 ave      695144 max      695144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695144
Ave neighs/atom = 173.78600
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 = 272.962022948715, Press = 2.46957378480242
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   -15365.489   -15365.489   -15508.797   -15508.797    277.23888    277.23888    58716.939    58716.939   -233.02856   -233.02856 
    9000   -15363.157   -15363.157   -15503.695   -15503.695    271.88005    271.88005    58687.228    58687.228    1369.8101    1369.8101 
Loop time of 30.3721 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.845 ns/day, 8.437 hours/ns, 32.925 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    | 29.967     | 29.967     | 29.967     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064063   | 0.064063   | 0.064063   |   0.0 |  0.21
Output  | 7.5625e-05 | 7.5625e-05 | 7.5625e-05 |   0.0 |  0.00
Modify  | 0.29807    | 0.29807    | 0.29807    |   0.0 |  0.98
Other   |            | 0.04254    |            |       |  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:      696024.0 ave      696024 max      696024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696024
Ave neighs/atom = 174.00600
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 = 273.409796675078, Press = 10.8199878647046
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   -15363.157   -15363.157   -15503.695   -15503.695    271.88005    271.88005    58687.228    58687.228    1369.8101    1369.8101 
   10000   -15361.384   -15361.384   -15504.381   -15504.381    276.63625    276.63625    58768.082    58768.082   -1239.0643   -1239.0643 
Loop time of 30.481 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.835 ns/day, 8.467 hours/ns, 32.807 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    | 30.075     | 30.075     | 30.075     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064147   | 0.064147   | 0.064147   |   0.0 |  0.21
Output  | 0.00010281 | 0.00010281 | 0.00010281 |   0.0 |  0.00
Modify  | 0.29939    | 0.29939    | 0.29939    |   0.0 |  0.98
Other   |            | 0.04281    |            |       |  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:      695532.0 ave      695532 max      695532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695532
Ave neighs/atom = 173.88300
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 = 273.442631689009, Press = 3.42256508646676
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 
   10000   -15361.384   -15361.384   -15504.381   -15504.381    276.63625    276.63625    58768.082    58768.082   -1239.0643   -1239.0643 
   11000   -15359.428   -15359.428   -15502.104   -15502.104    276.01639    276.01639    58701.624    58701.624    1018.7674    1018.7674 
Loop time of 29.7275 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.906 ns/day, 8.258 hours/ns, 33.639 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    | 29.342     | 29.342     | 29.342     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061625   | 0.061625   | 0.061625   |   0.0 |  0.21
Output  | 7.734e-05  | 7.734e-05  | 7.734e-05  |   0.0 |  0.00
Modify  | 0.284      | 0.284      | 0.284      |   0.0 |  0.96
Other   |            | 0.03947    |            |       |  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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      694856.0 ave      694856 max      694856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694856
Ave neighs/atom = 173.71400
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 = 273.373692372192, Press = 6.93465840982974
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 
   11000   -15359.428   -15359.428   -15502.104   -15502.104    276.01639    276.01639    58701.624    58701.624    1018.7674    1018.7674 
   12000   -15366.125   -15366.125   -15506.356   -15506.356    271.28613    271.28613    58778.281    58778.281   -1793.1462   -1793.1462 
Loop time of 29.6834 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.911 ns/day, 8.245 hours/ns, 33.689 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    | 29.3       | 29.3       | 29.3       |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061245   | 0.061245   | 0.061245   |   0.0 |  0.21
Output  | 0.00010256 | 0.00010256 | 0.00010256 |   0.0 |  0.00
Modify  | 0.28286    | 0.28286    | 0.28286    |   0.0 |  0.95
Other   |            | 0.03897    |            |       |  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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      695438.0 ave      695438 max      695438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695438
Ave neighs/atom = 173.85950
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 = 273.520875163668, Press = 2.23241178495508
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 
   12000   -15366.125   -15366.125   -15506.356   -15506.356    271.28613    271.28613    58778.281    58778.281   -1793.1462   -1793.1462 
   13000   -15363.227   -15363.227   -15502.154   -15502.154    268.76446    268.76446    58700.376    58700.376    1075.2673    1075.2673 
Loop time of 29.66 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.913 ns/day, 8.239 hours/ns, 33.715 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    | 29.277     | 29.277     | 29.277     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061118   | 0.061118   | 0.061118   |   0.0 |  0.21
Output  | 7.496e-05  | 7.496e-05  | 7.496e-05  |   0.0 |  0.00
Modify  | 0.28233    | 0.28233    | 0.28233    |   0.0 |  0.95
Other   |            | 0.03916    |            |       |  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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      694650.0 ave      694650 max      694650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694650
Ave neighs/atom = 173.66250
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 = 273.524390235575, Press = 3.64930725471472
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 
   13000   -15363.227   -15363.227   -15502.154   -15502.154    268.76446    268.76446    58700.376    58700.376    1075.2673    1075.2673 
   14000   -15361.554   -15361.554   -15503.298   -15503.298    274.21316    274.21316    58731.507    58731.507   -61.938575   -61.938575 
Loop time of 29.6749 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.912 ns/day, 8.243 hours/ns, 33.699 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    | 29.291     | 29.291     | 29.291     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062029   | 0.062029   | 0.062029   |   0.0 |  0.21
Output  | 0.0001055  | 0.0001055  | 0.0001055  |   0.0 |  0.00
Modify  | 0.28225    | 0.28225    | 0.28225    |   0.0 |  0.95
Other   |            | 0.03927    |            |       |  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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      695376.0 ave      695376 max      695376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695376
Ave neighs/atom = 173.84400
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 = 273.509009751273, Press = 0.279388789027459
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 
   14000   -15361.554   -15361.554   -15503.298   -15503.298    274.21316    274.21316    58731.507    58731.507   -61.938575   -61.938575 
   15000   -15360.683   -15360.683   -15502.904   -15502.904    275.13636    275.13636    58718.638    58718.638    536.69912    536.69912 
Loop time of 29.6835 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.911 ns/day, 8.245 hours/ns, 33.689 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    | 29.299     | 29.299     | 29.299     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06191    | 0.06191    | 0.06191    |   0.0 |  0.21
Output  | 9.736e-05  | 9.736e-05  | 9.736e-05  |   0.0 |  0.00
Modify  | 0.28331    | 0.28331    | 0.28331    |   0.0 |  0.95
Other   |            | 0.0392     |            |       |  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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      695110.0 ave      695110 max      695110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695110
Ave neighs/atom = 173.77750
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 = 273.678920978739, Press = 0.256684904759817
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 
   15000   -15360.683   -15360.683   -15502.904   -15502.904    275.13636    275.13636    58718.638    58718.638    536.69912    536.69912 
   16000   -15364.454   -15364.454   -15505.304   -15505.304    272.48219    272.48219    58710.319    58710.319    412.42212    412.42212 
Loop time of 29.9522 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    | 29.562     | 29.562     | 29.562     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062264   | 0.062264   | 0.062264   |   0.0 |  0.21
Output  | 0.00010024 | 0.00010024 | 0.00010024 |   0.0 |  0.00
Modify  | 0.28836    | 0.28836    | 0.28836    |   0.0 |  0.96
Other   |            | 0.03912    |            |       |  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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      695124.0 ave      695124 max      695124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695124
Ave neighs/atom = 173.78100
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 = 273.530439852064, Press = 2.53315259988865
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 
   16000   -15364.454   -15364.454   -15505.304   -15505.304    272.48219    272.48219    58710.319    58710.319    412.42212    412.42212 
   17000   -15365.682   -15365.682   -15507.653   -15507.653    274.65231    274.65231    58714.322    58714.322    62.093111    62.093111 
Loop time of 29.8089 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.898 ns/day, 8.280 hours/ns, 33.547 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    | 29.425     | 29.425     | 29.425     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061494   | 0.061494   | 0.061494   |   0.0 |  0.21
Output  | 7.4976e-05 | 7.4976e-05 | 7.4976e-05 |   0.0 |  0.00
Modify  | 0.28391    | 0.28391    | 0.28391    |   0.0 |  0.95
Other   |            | 0.03858    |            |       |  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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      695398.0 ave      695398 max      695398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695398
Ave neighs/atom = 173.84950
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 = 273.477100180403, Press = 5.41811913844081
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 
   17000   -15365.682   -15365.682   -15507.653   -15507.653    274.65231    274.65231    58714.322    58714.322    62.093111    62.093111 
   18000   -15365.433   -15365.433   -15503.808   -15503.808    267.69638    267.69638    58741.697    58741.697   -433.26451   -433.26451 
Loop time of 29.802 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.899 ns/day, 8.278 hours/ns, 33.555 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    | 29.418     | 29.418     | 29.418     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061411   | 0.061411   | 0.061411   |   0.0 |  0.21
Output  | 0.00010071 | 0.00010071 | 0.00010071 |   0.0 |  0.00
Modify  | 0.28364    | 0.28364    | 0.28364    |   0.0 |  0.95
Other   |            | 0.03854    |            |       |  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:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      695452.0 ave      695452 max      695452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695452
Ave neighs/atom = 173.86300
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
58726.0972179101

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0