# 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 2.866965785622597*${_u_distance}
variable latticeconst_converted equal 2.866965785622597*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8669657856226
Lattice spacing in x,y,z = 2.8669658 2.8669658 2.8669658
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 (28.669658 28.669658 28.669658)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.669658 28.669658 28.669658)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_BonnyTerentyevPasianot_2011_FeNiCr__MO_677715648236_000
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23565.0046784438    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23565.0046784438/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23565.0046784438/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23565.0046784438/(1*1*${_u_distance})
variable      V0_metal equal 23565.0046784438/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23565.0046784438*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23565.0046784438 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_677715648236_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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7933.3252   -7933.3252   -8009.0725   -8009.0725       293.15       293.15    23565.005    23565.005    3433.3618    3433.3618 
    1000   -7986.8151   -7986.8151   -8060.9599   -8060.9599    286.94783    286.94783    21649.467    21649.467    215.60653    215.60653 
Loop time of 31.8517 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.713 ns/day, 8.848 hours/ns, 31.396 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    | 31.15      | 31.15      | 31.15      |   0.0 | 97.80
Neigh   | 0.14448    | 0.14448    | 0.14448    |   0.0 |  0.45
Comm    | 0.13094    | 0.13094    | 0.13094    |   0.0 |  0.41
Output  | 0.00023472 | 0.00023472 | 0.00023472 |   0.0 |  0.00
Modify  | 0.36006    | 0.36006    | 0.36006    |   0.0 |  1.13
Other   |            | 0.06569    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5466.00 ave        5466 max        5466 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:      332826.0 ave      332826 max      332826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332826
Ave neighs/atom = 166.41300
Neighbor list builds = 3
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7986.8151   -7986.8151   -8060.9599   -8060.9599    286.94783    286.94783    21649.467    21649.467    215.60653    215.60653 
    2000   -8022.8266   -8022.8266   -8100.8221   -8100.8221    301.85093    301.85093     21640.99     21640.99   -1036.4428   -1036.4428 
Loop time of 31.7727 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.719 ns/day, 8.826 hours/ns, 31.474 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    | 31.089     | 31.089     | 31.089     |   0.0 | 97.85
Neigh   | 0.14306    | 0.14306    | 0.14306    |   0.0 |  0.45
Comm    | 0.12609    | 0.12609    | 0.12609    |   0.0 |  0.40
Output  | 0.00018814 | 0.00018814 | 0.00018814 |   0.0 |  0.00
Modify  | 0.34896    | 0.34896    | 0.34896    |   0.0 |  1.10
Other   |            | 0.06506    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5440.00 ave        5440 max        5440 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:      331332.0 ave      331332 max      331332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331332
Ave neighs/atom = 165.66600
Neighbor list builds = 3
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8022.8266   -8022.8266   -8100.8221   -8100.8221    301.85093    301.85093     21640.99     21640.99   -1036.4428   -1036.4428 
    3000   -8026.9297   -8026.9297    -8103.162    -8103.162    295.02719    295.02719    21661.213    21661.213   -2071.1654   -2071.1654 
Loop time of 31.4512 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.747 ns/day, 8.736 hours/ns, 31.795 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    | 30.911     | 30.911     | 30.911     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12442    | 0.12442    | 0.12442    |   0.0 |  0.40
Output  | 0.00018793 | 0.00018793 | 0.00018793 |   0.0 |  0.00
Modify  | 0.35015    | 0.35015    | 0.35015    |   0.0 |  1.11
Other   |            | 0.06562    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5438.00 ave        5438 max        5438 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:      330972.0 ave      330972 max      330972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330972
Ave neighs/atom = 165.48600
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8026.9297   -8026.9297    -8103.162    -8103.162    295.02719    295.02719    21661.213    21661.213   -2071.1654   -2071.1654 
    4000   -8028.1719   -8028.1719   -8105.3104   -8105.3104    298.53414    298.53414    21635.285    21635.285   -1793.8832   -1793.8832 
Loop time of 32.6833 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.644 ns/day, 9.079 hours/ns, 30.597 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    | 32.125     | 32.125     | 32.125     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12774    | 0.12774    | 0.12774    |   0.0 |  0.39
Output  | 0.00023391 | 0.00023391 | 0.00023391 |   0.0 |  0.00
Modify  | 0.36368    | 0.36368    | 0.36368    |   0.0 |  1.11
Other   |            | 0.06621    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5438.00 ave        5438 max        5438 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:      330914.0 ave      330914 max      330914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330914
Ave neighs/atom = 165.45700
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8028.1719   -8028.1719   -8105.3104   -8105.3104    298.53414    298.53414    21635.285    21635.285   -1793.8832   -1793.8832 
    5000   -8026.6809   -8026.6809   -8104.0879   -8104.0879    299.57326    299.57326    21623.904    21623.904    86.797215    86.797215 
Loop time of 32.2487 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.679 ns/day, 8.958 hours/ns, 31.009 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    | 31.689     | 31.689     | 31.689     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12789    | 0.12789    | 0.12789    |   0.0 |  0.40
Output  | 0.00015286 | 0.00015286 | 0.00015286 |   0.0 |  0.00
Modify  | 0.36458    | 0.36458    | 0.36458    |   0.0 |  1.13
Other   |            | 0.06708    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5448.00 ave        5448 max        5448 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:      331430.0 ave      331430 max      331430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331430
Ave neighs/atom = 165.71500
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 = 294.964309579329, Press = -303.182228522349
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8026.6809   -8026.6809   -8104.0879   -8104.0879    299.57326    299.57326    21623.904    21623.904    86.797215    86.797215 
    6000   -8029.1063   -8029.1063    -8104.446    -8104.446     291.5722     291.5722    21627.817    21627.817   -1315.1028   -1315.1028 
Loop time of 32.4801 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.660 ns/day, 9.022 hours/ns, 30.788 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    | 31.913     | 31.913     | 31.913     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12677    | 0.12677    | 0.12677    |   0.0 |  0.39
Output  | 0.00019375 | 0.00019375 | 0.00019375 |   0.0 |  0.00
Modify  | 0.37527    | 0.37527    | 0.37527    |   0.0 |  1.16
Other   |            | 0.06465    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5430.00 ave        5430 max        5430 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:      331424.0 ave      331424 max      331424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331424
Ave neighs/atom = 165.71200
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 = 293.441190591474, Press = 53.2324258260156
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8029.1063   -8029.1063    -8104.446    -8104.446     291.5722     291.5722    21627.817    21627.817   -1315.1028   -1315.1028 
    7000   -8026.2022   -8026.2022    -8103.055    -8103.055     297.4282     297.4282    21597.994    21597.994     1548.332     1548.332 
Loop time of 31.6434 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.730 ns/day, 8.790 hours/ns, 31.602 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    | 31.082     | 31.082     | 31.082     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12532    | 0.12532    | 0.12532    |   0.0 |  0.40
Output  | 0.0001993  | 0.0001993  | 0.0001993  |   0.0 |  0.00
Modify  | 0.37016    | 0.37016    | 0.37016    |   0.0 |  1.17
Other   |            | 0.06528    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5429.00 ave        5429 max        5429 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:      331024.0 ave      331024 max      331024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331024
Ave neighs/atom = 165.51200
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 = 294.361914434038, Press = -36.1613358657566
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8026.2022   -8026.2022    -8103.055    -8103.055     297.4282     297.4282    21597.994    21597.994     1548.332     1548.332 
    8000    -8033.024    -8033.024   -8105.8041   -8105.8041    281.66678    281.66678    21590.373    21590.373     552.2606     552.2606 
Loop time of 31.9361 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.705 ns/day, 8.871 hours/ns, 31.313 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    | 31.37      | 31.37      | 31.37      |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12518    | 0.12518    | 0.12518    |   0.0 |  0.39
Output  | 0.00015326 | 0.00015326 | 0.00015326 |   0.0 |  0.00
Modify  | 0.37523    | 0.37523    | 0.37523    |   0.0 |  1.17
Other   |            | 0.06587    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5443.00 ave        5443 max        5443 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:      331830.0 ave      331830 max      331830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331830
Ave neighs/atom = 165.91500
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 = 293.577945987855, Press = 6.79289762396768
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -8033.024    -8033.024   -8105.8041   -8105.8041    281.66678    281.66678    21590.373    21590.373     552.2606     552.2606 
    9000    -8031.293    -8031.293   -8104.9052   -8104.9052    284.88688    284.88688    21611.616    21611.616   -496.57774   -496.57774 
Loop time of 32.9157 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.625 ns/day, 9.143 hours/ns, 30.381 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    | 32.342     | 32.342     | 32.342     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12713    | 0.12713    | 0.12713    |   0.0 |  0.39
Output  | 0.00015421 | 0.00015421 | 0.00015421 |   0.0 |  0.00
Modify  | 0.38161    | 0.38161    | 0.38161    |   0.0 |  1.16
Other   |            | 0.06493    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5431.00 ave        5431 max        5431 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:      331918.0 ave      331918 max      331918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331918
Ave neighs/atom = 165.95900
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 = 293.191645204352, Press = -4.54248270462499
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -8031.293    -8031.293   -8104.9052   -8104.9052    284.88688    284.88688    21611.616    21611.616   -496.57774   -496.57774 
   10000   -8027.2247   -8027.2247   -8102.6964   -8102.6964    292.08332    292.08332    21599.604    21599.604    1173.0795    1173.0795 
Loop time of 31.6263 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.732 ns/day, 8.785 hours/ns, 31.619 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    | 31.064     | 31.064     | 31.064     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12575    | 0.12575    | 0.12575    |   0.0 |  0.40
Output  | 0.00019314 | 0.00019314 | 0.00019314 |   0.0 |  0.00
Modify  | 0.37131    | 0.37131    | 0.37131    |   0.0 |  1.17
Other   |            | 0.06513    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5450.00 ave        5450 max        5450 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:      331730.0 ave      331730 max      331730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331730
Ave neighs/atom = 165.86500
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 = 293.323656772011, Press = -5.40179680536315
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8027.2247   -8027.2247   -8102.6964   -8102.6964    292.08332    292.08332    21599.604    21599.604    1173.0795    1173.0795 
   11000   -8029.2111   -8029.2111   -8103.1871   -8103.1871    286.29467    286.29467    21594.224    21594.224    657.95951    657.95951 
Loop time of 32.2962 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.675 ns/day, 8.971 hours/ns, 30.963 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    | 31.724     | 31.724     | 31.724     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12696    | 0.12696    | 0.12696    |   0.0 |  0.39
Output  | 0.00015526 | 0.00015526 | 0.00015526 |   0.0 |  0.00
Modify  | 0.37895    | 0.37895    | 0.37895    |   0.0 |  1.17
Other   |            | 0.06606    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5417.00 ave        5417 max        5417 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:      331706.0 ave      331706 max      331706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331706
Ave neighs/atom = 165.85300
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 = 293.324546483036, Press = -4.63722119474252
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8029.2111   -8029.2111   -8103.1871   -8103.1871    286.29467    286.29467    21594.224    21594.224    657.95951    657.95951 
   12000   -8028.6007   -8028.6007   -8104.5827   -8104.5827     294.0579     294.0579    21572.865    21572.865    2385.1493    2385.1493 
Loop time of 32.4495 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.663 ns/day, 9.014 hours/ns, 30.817 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    | 31.879     | 31.879     | 31.879     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12747    | 0.12747    | 0.12747    |   0.0 |  0.39
Output  | 0.00016163 | 0.00016163 | 0.00016163 |   0.0 |  0.00
Modify  | 0.37785    | 0.37785    | 0.37785    |   0.0 |  1.16
Other   |            | 0.0648     |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5425.00 ave        5425 max        5425 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:      331774.0 ave      331774 max      331774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331774
Ave neighs/atom = 165.88700
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 = 292.925587750318, Press = 8.37548383944685
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8028.6007   -8028.6007   -8104.5827   -8104.5827     294.0579     294.0579    21572.865    21572.865    2385.1493    2385.1493 
   13000   -8029.7871   -8029.7871   -8106.4215   -8106.4215     296.5832     296.5832    21601.952    21601.952   -146.93546   -146.93546 
Loop time of 32.0262 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.698 ns/day, 8.896 hours/ns, 31.224 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    | 31.451     | 31.451     | 31.451     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1284     | 0.1284     | 0.1284     |   0.0 |  0.40
Output  | 0.00015443 | 0.00015443 | 0.00015443 |   0.0 |  0.00
Modify  | 0.38047    | 0.38047    | 0.38047    |   0.0 |  1.19
Other   |            | 0.06609    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5443.00 ave        5443 max        5443 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:      332198.0 ave      332198 max      332198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332198
Ave neighs/atom = 166.09900
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 = 292.771215741997, Press = -1.44376710500253
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8029.7871   -8029.7871   -8106.4215   -8106.4215     296.5832     296.5832    21601.952    21601.952   -146.93546   -146.93546 
   14000    -8026.735    -8026.735   -8105.5857   -8105.5857    305.16025    305.16025    21663.172    21663.172   -3582.0965   -3582.0965 
Loop time of 32.063 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.695 ns/day, 8.906 hours/ns, 31.189 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    | 31.498     | 31.498     | 31.498     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12656    | 0.12656    | 0.12656    |   0.0 |  0.39
Output  | 0.00019814 | 0.00019814 | 0.00019814 |   0.0 |  0.00
Modify  | 0.37319    | 0.37319    | 0.37319    |   0.0 |  1.16
Other   |            | 0.06475    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5446.00 ave        5446 max        5446 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:      331606.0 ave      331606 max      331606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331606
Ave neighs/atom = 165.80300
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 = 292.674415018816, Press = -6.02377076439147
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -8026.735    -8026.735   -8105.5857   -8105.5857    305.16025    305.16025    21663.172    21663.172   -3582.0965   -3582.0965 
   15000   -8031.8767   -8031.8767   -8106.1933   -8106.1933    287.61271    287.61271    21591.219    21591.219    969.92924    969.92924 
Loop time of 31.742 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.722 ns/day, 8.817 hours/ns, 31.504 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    | 31.178     | 31.178     | 31.178     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12516    | 0.12516    | 0.12516    |   0.0 |  0.39
Output  | 0.00015515 | 0.00015515 | 0.00015515 |   0.0 |  0.00
Modify  | 0.37313    | 0.37313    | 0.37313    |   0.0 |  1.18
Other   |            | 0.06546    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5430.00 ave        5430 max        5430 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:      330592.0 ave      330592 max      330592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330592
Ave neighs/atom = 165.29600
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 = 292.617007890795, Press = 5.70229269357512
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8031.8767   -8031.8767   -8106.1933   -8106.1933    287.61271    287.61271    21591.219    21591.219    969.92924    969.92924 
   16000   -8028.9436   -8028.9436   -8105.3964   -8105.3964    295.88023    295.88023    21622.219    21622.219   -1692.5493   -1692.5493 
Loop time of 32.2986 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.675 ns/day, 8.972 hours/ns, 30.961 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    | 31.734     | 31.734     | 31.734     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12632    | 0.12632    | 0.12632    |   0.0 |  0.39
Output  | 0.00015247 | 0.00015247 | 0.00015247 |   0.0 |  0.00
Modify  | 0.37317    | 0.37317    | 0.37317    |   0.0 |  1.16
Other   |            | 0.06503    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5432.00 ave        5432 max        5432 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:      331820.0 ave      331820 max      331820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331820
Ave neighs/atom = 165.91000
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 = 292.704649314741, Press = -3.98512548269244
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8028.9436   -8028.9436   -8105.3964   -8105.3964    295.88023    295.88023    21622.219    21622.219   -1692.5493   -1692.5493 
   17000   -8027.6887   -8027.6887   -8104.3424   -8104.3424    296.65785    296.65785    21583.321    21583.321    2112.8107    2112.8107 
Loop time of 32.0465 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.696 ns/day, 8.902 hours/ns, 31.205 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    | 31.481     | 31.481     | 31.481     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12628    | 0.12628    | 0.12628    |   0.0 |  0.39
Output  | 0.00015214 | 0.00015214 | 0.00015214 |   0.0 |  0.00
Modify  | 0.37428    | 0.37428    | 0.37428    |   0.0 |  1.17
Other   |            | 0.06526    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5443.00 ave        5443 max        5443 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:      331724.0 ave      331724 max      331724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331724
Ave neighs/atom = 165.86200
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 = 292.771312452821, Press = 4.39939518064648
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8027.6887   -8027.6887   -8104.3424   -8104.3424    296.65785    296.65785    21583.321    21583.321    2112.8107    2112.8107 
   18000   -8029.5169   -8029.5169   -8106.3976   -8106.3976     297.5365     297.5365    21591.483    21591.483   -36.829512   -36.829512 
Loop time of 32.9946 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.619 ns/day, 9.165 hours/ns, 30.308 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    | 32.421     | 32.421     | 32.421     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1282     | 0.1282     | 0.1282     |   0.0 |  0.39
Output  | 0.00014986 | 0.00014986 | 0.00014986 |   0.0 |  0.00
Modify  | 0.37998    | 0.37998    | 0.37998    |   0.0 |  1.15
Other   |            | 0.06527    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5439.00 ave        5439 max        5439 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:      332056.0 ave      332056 max      332056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332056
Ave neighs/atom = 166.02800
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 = 293.004347274548, Press = -1.82643236677982
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8029.5169   -8029.5169   -8106.3976   -8106.3976     297.5365     297.5365    21591.483    21591.483   -36.829512   -36.829512 
   19000   -8026.9074   -8026.9074   -8105.7205   -8105.7205    305.01469    305.01469    21610.435    21610.435   -933.51841   -933.51841 
Loop time of 31.8515 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.713 ns/day, 8.848 hours/ns, 31.396 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    | 31.287     | 31.287     | 31.287     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12553    | 0.12553    | 0.12553    |   0.0 |  0.39
Output  | 0.0002076  | 0.0002076  | 0.0002076  |   0.0 |  0.00
Modify  | 0.37333    | 0.37333    | 0.37333    |   0.0 |  1.17
Other   |            | 0.06566    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5439.00 ave        5439 max        5439 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:      331894.0 ave      331894 max      331894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331894
Ave neighs/atom = 165.94700
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 = 293.119567534241, Press = -3.6005151793714
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8026.9074   -8026.9074   -8105.7205   -8105.7205    305.01469    305.01469    21610.435    21610.435   -933.51841   -933.51841 
   20000   -8032.8667   -8032.8667   -8107.7413   -8107.7413     289.7723     289.7723     21608.88     21608.88   -1636.5245   -1636.5245 
Loop time of 32.169 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.686 ns/day, 8.936 hours/ns, 31.086 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    | 31.597     | 31.597     | 31.597     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12701    | 0.12701    | 0.12701    |   0.0 |  0.39
Output  | 0.00015585 | 0.00015585 | 0.00015585 |   0.0 |  0.00
Modify  | 0.37876    | 0.37876    | 0.37876    |   0.0 |  1.18
Other   |            | 0.06578    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5438.00 ave        5438 max        5438 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:      331518.0 ave      331518 max      331518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331518
Ave neighs/atom = 165.75900
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 = 293.115892418766, Press = 1.21112455180695
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8032.8667   -8032.8667   -8107.7413   -8107.7413     289.7723     289.7723     21608.88     21608.88   -1636.5245   -1636.5245 
   21000   -8028.0081   -8028.0081   -8103.8614   -8103.8614    293.56003    293.56003    21609.275    21609.275    693.01743    693.01743 
Loop time of 31.4686 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.746 ns/day, 8.741 hours/ns, 31.778 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    | 30.91      | 30.91      | 30.91      |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12565    | 0.12565    | 0.12565    |   0.0 |  0.40
Output  | 0.00015359 | 0.00015359 | 0.00015359 |   0.0 |  0.00
Modify  | 0.36724    | 0.36724    | 0.36724    |   0.0 |  1.17
Other   |            | 0.06544    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 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:      331288.0 ave      331288 max      331288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331288
Ave neighs/atom = 165.64400
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 = 293.059353849145, Press = -9.77987823647021
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8028.0081   -8028.0081   -8103.8614   -8103.8614    293.56003    293.56003    21609.275    21609.275    693.01743    693.01743 
   22000   -8028.7005   -8028.7005   -8104.2917   -8104.2917    292.54563    292.54563     21642.11     21642.11   -1350.5772   -1350.5772 
Loop time of 32.6611 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.645 ns/day, 9.073 hours/ns, 30.617 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    | 32.086     | 32.086     | 32.086     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12859    | 0.12859    | 0.12859    |   0.0 |  0.39
Output  | 0.00019796 | 0.00019796 | 0.00019796 |   0.0 |  0.00
Modify  | 0.38123    | 0.38123    | 0.38123    |   0.0 |  1.17
Other   |            | 0.06501    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5444.00 ave        5444 max        5444 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:      331548.0 ave      331548 max      331548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331548
Ave neighs/atom = 165.77400
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 = 292.957160437641, Press = -0.208885488006479
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8028.7005   -8028.7005   -8104.2917   -8104.2917    292.54563    292.54563     21642.11     21642.11   -1350.5772   -1350.5772 
   23000   -8028.8679   -8028.8679   -8106.1736   -8106.1736    299.18102    299.18102    21601.986    21601.986    204.27262    204.27262 
Loop time of 32.6643 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.645 ns/day, 9.073 hours/ns, 30.614 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    | 32.094     | 32.094     | 32.094     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12649    | 0.12649    | 0.12649    |   0.0 |  0.39
Output  | 0.00019448 | 0.00019448 | 0.00019448 |   0.0 |  0.00
Modify  | 0.379      | 0.379      | 0.379      |   0.0 |  1.16
Other   |            | 0.06478    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5421.00 ave        5421 max        5421 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:      330970.0 ave      330970 max      330970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330970
Ave neighs/atom = 165.48500
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 = 293.097313408952, Press = 0.752890701999327
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8028.8679   -8028.8679   -8106.1736   -8106.1736    299.18102    299.18102    21601.986    21601.986    204.27262    204.27262 
   24000   -8030.3755   -8030.3755   -8106.5949   -8106.5949     294.9768     294.9768    21602.827    21602.827    588.40886    588.40886 
Loop time of 32.3862 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.668 ns/day, 8.996 hours/ns, 30.877 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    | 31.812     | 31.812     | 31.812     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12704    | 0.12704    | 0.12704    |   0.0 |  0.39
Output  | 0.00015434 | 0.00015434 | 0.00015434 |   0.0 |  0.00
Modify  | 0.38187    | 0.38187    | 0.38187    |   0.0 |  1.18
Other   |            | 0.06509    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5430.00 ave        5430 max        5430 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:      331760.0 ave      331760 max      331760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331760
Ave neighs/atom = 165.88000
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 = 293.043958715861, Press = -3.1837728636991
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8030.3755   -8030.3755   -8106.5949   -8106.5949     294.9768     294.9768    21602.827    21602.827    588.40886    588.40886 
   25000   -8030.6428   -8030.6428    -8105.256    -8105.256    288.76062    288.76062    21631.769    21631.769   -1811.8922   -1811.8922 
Loop time of 32.1021 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.691 ns/day, 8.917 hours/ns, 31.151 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    | 31.538     | 31.538     | 31.538     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12578    | 0.12578    | 0.12578    |   0.0 |  0.39
Output  | 0.0001527  | 0.0001527  | 0.0001527  |   0.0 |  0.00
Modify  | 0.37276    | 0.37276    | 0.37276    |   0.0 |  1.16
Other   |            | 0.06516    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5425.00 ave        5425 max        5425 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:      331824.0 ave      331824 max      331824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331824
Ave neighs/atom = 165.91200
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 = 293.111289716825, Press = -4.39245880597318
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8030.6428   -8030.6428    -8105.256    -8105.256    288.76062    288.76062    21631.769    21631.769   -1811.8922   -1811.8922 
   26000   -8028.4274   -8028.4274   -8103.8159   -8103.8159    291.76106    291.76106    21642.788    21642.788   -2004.8748   -2004.8748 
Loop time of 32.1675 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.686 ns/day, 8.935 hours/ns, 31.087 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    | 31.594     | 31.594     | 31.594     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12746    | 0.12746    | 0.12746    |   0.0 |  0.40
Output  | 0.00017299 | 0.00017299 | 0.00017299 |   0.0 |  0.00
Modify  | 0.37988    | 0.37988    | 0.37988    |   0.0 |  1.18
Other   |            | 0.06552    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5436.00 ave        5436 max        5436 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:      331218.0 ave      331218 max      331218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331218
Ave neighs/atom = 165.60900
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 = 293.056685576166, Press = 2.57027341168486
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8028.4274   -8028.4274   -8103.8159   -8103.8159    291.76106    291.76106    21642.788    21642.788   -2004.8748   -2004.8748 
   27000   -8031.1724   -8031.1724   -8105.6199   -8105.6199     288.1193     288.1193    21562.616    21562.616    2348.6966    2348.6966 
Loop time of 31.8614 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.712 ns/day, 8.850 hours/ns, 31.386 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    | 31.295     | 31.295     | 31.295     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12604    | 0.12604    | 0.12604    |   0.0 |  0.40
Output  | 0.00016205 | 0.00016205 | 0.00016205 |   0.0 |  0.00
Modify  | 0.37483    | 0.37483    | 0.37483    |   0.0 |  1.18
Other   |            | 0.0651     |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5433.00 ave        5433 max        5433 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:      331170.0 ave      331170 max      331170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331170
Ave neighs/atom = 165.58500
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 = 292.95061805949, Press = -2.19924874571917
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8031.1724   -8031.1724   -8105.6199   -8105.6199     288.1193     288.1193    21562.616    21562.616    2348.6966    2348.6966 
   28000   -8029.8798   -8029.8798   -8106.5895   -8106.5895    296.87461    296.87461    21653.542    21653.542   -3239.3447   -3239.3447 
Loop time of 32.5213 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.657 ns/day, 9.034 hours/ns, 30.749 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    | 31.946     | 31.946     | 31.946     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12766    | 0.12766    | 0.12766    |   0.0 |  0.39
Output  | 0.00019334 | 0.00019334 | 0.00019334 |   0.0 |  0.00
Modify  | 0.38154    | 0.38154    | 0.38154    |   0.0 |  1.17
Other   |            | 0.06556    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5435.00 ave        5435 max        5435 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:      331970.0 ave      331970 max      331970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331970
Ave neighs/atom = 165.98500
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 = 292.987314072148, Press = 0.821725912345683
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8029.8798   -8029.8798   -8106.5895   -8106.5895    296.87461    296.87461    21653.542    21653.542   -3239.3447   -3239.3447 
   29000   -8027.4154   -8027.4154   -8104.2819   -8104.2819    297.48134    297.48134    21616.398    21616.398   -123.50356   -123.50356 
Loop time of 34.1902 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.527 ns/day, 9.497 hours/ns, 29.248 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    | 33.594     | 33.594     | 33.594     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13202    | 0.13202    | 0.13202    |   0.0 |  0.39
Output  | 0.00015571 | 0.00015571 | 0.00015571 |   0.0 |  0.00
Modify  | 0.39749    | 0.39749    | 0.39749    |   0.0 |  1.16
Other   |            | 0.06606    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5428.00 ave        5428 max        5428 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:      330884.0 ave      330884 max      330884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330884
Ave neighs/atom = 165.44200
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 = 292.929549414816, Press = -2.89753359478019
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8027.4154   -8027.4154   -8104.2819   -8104.2819    297.48134    297.48134    21616.398    21616.398   -123.50356   -123.50356 
   30000   -8030.5927   -8030.5927   -8103.6582   -8103.6582    282.77103    282.77103    21594.368    21594.368     2042.936     2042.936 
Loop time of 32.1152 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.690 ns/day, 8.921 hours/ns, 31.138 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    | 31.55      | 31.55      | 31.55      |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12676    | 0.12676    | 0.12676    |   0.0 |  0.39
Output  | 0.00015183 | 0.00015183 | 0.00015183 |   0.0 |  0.00
Modify  | 0.3729     | 0.3729     | 0.3729     |   0.0 |  1.16
Other   |            | 0.06536    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5448.00 ave        5448 max        5448 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:      331342.0 ave      331342 max      331342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331342
Ave neighs/atom = 165.67100
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 = 292.840620834916, Press = -1.22631229444449
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8030.5927   -8030.5927   -8103.6582   -8103.6582    282.77103    282.77103    21594.368    21594.368     2042.936     2042.936 
   31000   -8025.8531   -8025.8531   -8102.5979   -8102.5979    297.01015    297.01015    21608.538    21608.538    1291.9353    1291.9353 
Loop time of 32.505 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.658 ns/day, 9.029 hours/ns, 30.765 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    | 31.929     | 31.929     | 31.929     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12839    | 0.12839    | 0.12839    |   0.0 |  0.39
Output  | 0.0001514  | 0.0001514  | 0.0001514  |   0.0 |  0.00
Modify  | 0.38239    | 0.38239    | 0.38239    |   0.0 |  1.18
Other   |            | 0.06547    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5449.00 ave        5449 max        5449 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:      331816.0 ave      331816 max      331816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331816
Ave neighs/atom = 165.90800
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 = 292.881093817703, Press = 0.224566910552036
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8025.8531   -8025.8531   -8102.5979   -8102.5979    297.01015    297.01015    21608.538    21608.538    1291.9353    1291.9353 
   32000   -8027.8047   -8027.8047   -8105.2622   -8105.2622    299.76837    299.76837    21606.212    21606.212    642.05581    642.05581 
Loop time of 34.672 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.492 ns/day, 9.631 hours/ns, 28.842 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    | 34.068     | 34.068     | 34.068     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13328    | 0.13328    | 0.13328    |   0.0 |  0.38
Output  | 0.0002546  | 0.0002546  | 0.0002546  |   0.0 |  0.00
Modify  | 0.40386    | 0.40386    | 0.40386    |   0.0 |  1.16
Other   |            | 0.06627    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5427.00 ave        5427 max        5427 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:      331638.0 ave      331638 max      331638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331638
Ave neighs/atom = 165.81900
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 = 292.898914387821, Press = -2.81665566340274
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -8027.8047   -8027.8047   -8105.2622   -8105.2622    299.76837    299.76837    21606.212    21606.212    642.05581    642.05581 
   33000   -8031.0916   -8031.0916   -8106.6095   -8106.6095     292.2621     292.2621    21622.724    21622.724   -2106.1923   -2106.1923 
Loop time of 33.0521 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.614 ns/day, 9.181 hours/ns, 30.255 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    | 32.474     | 32.474     | 32.474     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12844    | 0.12844    | 0.12844    |   0.0 |  0.39
Output  | 0.00015433 | 0.00015433 | 0.00015433 |   0.0 |  0.00
Modify  | 0.38435    | 0.38435    | 0.38435    |   0.0 |  1.16
Other   |            | 0.06523    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5436.00 ave        5436 max        5436 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:      331472.0 ave      331472 max      331472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331472
Ave neighs/atom = 165.73600
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 = 292.973766217999, Press = 1.04736644905268
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8031.0916   -8031.0916   -8106.6095   -8106.6095     292.2621     292.2621    21622.724    21622.724   -2106.1923   -2106.1923 
   34000   -8028.1641   -8028.1641   -8106.0801   -8106.0801    301.54326    301.54326     21568.45     21568.45    2449.8029    2449.8029 
Loop time of 32.4086 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.666 ns/day, 9.002 hours/ns, 30.856 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    | 31.833     | 31.833     | 31.833     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12836    | 0.12836    | 0.12836    |   0.0 |  0.40
Output  | 0.00016192 | 0.00016192 | 0.00016192 |   0.0 |  0.00
Modify  | 0.38178    | 0.38178    | 0.38178    |   0.0 |  1.18
Other   |            | 0.06544    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5433.00 ave        5433 max        5433 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:      331194.0 ave      331194 max      331194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331194
Ave neighs/atom = 165.59700
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 = 293.010830998379, Press = 1.25241368110065
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8028.1641   -8028.1641   -8106.0801   -8106.0801    301.54326    301.54326     21568.45     21568.45    2449.8029    2449.8029 
   35000   -8028.8484   -8028.8484   -8105.4084   -8105.4084    296.29515    296.29515    21619.786    21619.786   -741.91842   -741.91842 
Loop time of 32.6454 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.647 ns/day, 9.068 hours/ns, 30.632 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    | 32.069     | 32.069     | 32.069     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12782    | 0.12782    | 0.12782    |   0.0 |  0.39
Output  | 0.00015358 | 0.00015358 | 0.00015358 |   0.0 |  0.00
Modify  | 0.38275    | 0.38275    | 0.38275    |   0.0 |  1.17
Other   |            | 0.06605    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5434.00 ave        5434 max        5434 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:      332132.0 ave      332132 max      332132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 332132
Ave neighs/atom = 166.06600
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
21611.1590649066

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0