# 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 2.863657340407371*${_u_distance}
variable latticeconst_converted equal 2.863657340407371*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86365734040737
Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573
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 (28.636573 28.636573 28.636573)
  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 (28.636573 28.636573 28.636573)
  create_atoms CPU = 0.003 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 MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_001
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 23483.5175609808    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5175609808/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5175609808/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5175609808/(1*1*${_u_distance})
variable      V0_metal equal 23483.5175609808/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.5175609808*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.5175609808 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_856956178669_001#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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8499.0849   -8499.0849        -8580        -8580       313.15       313.15    23483.518    23483.518    3680.3085    3680.3085 
    1000   -8414.1219   -8414.1219   -8492.0814   -8492.0814    301.71133    301.71133    23712.672    23712.672    2523.2822    2523.2822 
Loop time of 96.2365 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.898 ns/day, 26.732 hours/ns, 10.391 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    | 95.757     | 95.757     | 95.757     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076301   | 0.076301   | 0.076301   |   0.0 |  0.08
Output  | 0.00020207 | 0.00020207 | 0.00020207 |   0.0 |  0.00
Modify  | 0.34681    | 0.34681    | 0.34681    |   0.0 |  0.36
Other   |            | 0.05659    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 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:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8414.1219   -8414.1219   -8492.0814   -8492.0814    301.71133    301.71133    23712.672    23712.672    2523.2822    2523.2822 
    2000   -8414.8534   -8414.8534   -8494.1062   -8494.1062    306.71653    306.71653    23745.579    23745.579   -78.206897   -78.206897 
Loop time of 100.9 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.856 ns/day, 28.028 hours/ns, 9.911 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    | 100.41     | 100.41     | 100.41     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077064   | 0.077064   | 0.077064   |   0.0 |  0.08
Output  | 0.00017879 | 0.00017879 | 0.00017879 |   0.0 |  0.00
Modify  | 0.35401    | 0.35401    | 0.35401    |   0.0 |  0.35
Other   |            | 0.05738    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2965.00 ave        2965 max        2965 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:      116972.0 ave      116972 max      116972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116972
Ave neighs/atom = 58.486000
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8414.8534   -8414.8534   -8494.1062   -8494.1062    306.71653    306.71653    23745.579    23745.579   -78.206897   -78.206897 
    3000   -8416.0672   -8416.0672   -8493.0456   -8493.0456    297.91456    297.91456    23762.447    23762.447   -1170.6209   -1170.6209 
Loop time of 100.253 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.862 ns/day, 27.848 hours/ns, 9.975 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    | 99.766     | 99.766     | 99.766     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075761   | 0.075761   | 0.075761   |   0.0 |  0.08
Output  | 0.00018921 | 0.00018921 | 0.00018921 |   0.0 |  0.00
Modify  | 0.3534     | 0.3534     | 0.3534     |   0.0 |  0.35
Other   |            | 0.05685    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2958.00 ave        2958 max        2958 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:      116838.0 ave      116838 max      116838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116838
Ave neighs/atom = 58.419000
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8416.0672   -8416.0672   -8493.0456   -8493.0456    297.91456    297.91456    23762.447    23762.447   -1170.6209   -1170.6209 
    4000    -8413.353    -8413.353   -8496.8365   -8496.8365    323.08976    323.08976    23761.459    23761.459   -1412.6949   -1412.6949 
Loop time of 99.3801 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.869 ns/day, 27.606 hours/ns, 10.062 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    | 98.897     | 98.897     | 98.897     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076617   | 0.076617   | 0.076617   |   0.0 |  0.08
Output  | 0.00021959 | 0.00021959 | 0.00021959 |   0.0 |  0.00
Modify  | 0.35041    | 0.35041    | 0.35041    |   0.0 |  0.35
Other   |            | 0.05623    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2968.00 ave        2968 max        2968 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:      116784.0 ave      116784 max      116784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116784
Ave neighs/atom = 58.392000
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -8413.353    -8413.353   -8496.8365   -8496.8365    323.08976    323.08976    23761.459    23761.459   -1412.6949   -1412.6949 
    5000   -8416.5576   -8416.5576   -8495.3883   -8495.3883     305.0827     305.0827    23742.993    23742.993   -88.170994   -88.170994 
Loop time of 99.387 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.869 ns/day, 27.608 hours/ns, 10.062 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    | 98.904     | 98.904     | 98.904     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0759     | 0.0759     | 0.0759     |   0.0 |  0.08
Output  | 0.00015251 | 0.00015251 | 0.00015251 |   0.0 |  0.00
Modify  | 0.3501     | 0.3501     | 0.3501     |   0.0 |  0.35
Other   |            | 0.05669    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2951.00 ave        2951 max        2951 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:      116782.0 ave      116782 max      116782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116782
Ave neighs/atom = 58.391000
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 = 314.826563512018, Press = 1065.60938758754
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8416.5576   -8416.5576   -8495.3883   -8495.3883     305.0827     305.0827    23742.993    23742.993   -88.170994   -88.170994 
    6000   -8414.2285   -8414.2285   -8495.7759   -8495.7759    315.59681    315.59681    23712.467    23712.467    1980.5313    1980.5313 
Loop time of 100.276 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.862 ns/day, 27.855 hours/ns, 9.972 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    | 99.772     | 99.772     | 99.772     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076619   | 0.076619   | 0.076619   |   0.0 |  0.08
Output  | 0.00015073 | 0.00015073 | 0.00015073 |   0.0 |  0.00
Modify  | 0.37086    | 0.37086    | 0.37086    |   0.0 |  0.37
Other   |            | 0.05709    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2953.00 ave        2953 max        2953 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:      116752.0 ave      116752 max      116752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116752
Ave neighs/atom = 58.376000
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 = 311.809320417695, Press = 138.897558232812
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8414.2285   -8414.2285   -8495.7759   -8495.7759    315.59681    315.59681    23712.467    23712.467    1980.5313    1980.5313 
    7000   -8416.8172   -8416.8172   -8495.4712   -8495.4712     304.3992     304.3992    23696.018    23696.018    3117.0464    3117.0464 
Loop time of 99.9388 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.865 ns/day, 27.761 hours/ns, 10.006 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    | 99.432     | 99.432     | 99.432     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076315   | 0.076315   | 0.076315   |   0.0 |  0.08
Output  | 0.00015347 | 0.00015347 | 0.00015347 |   0.0 |  0.00
Modify  | 0.3735     | 0.3735     | 0.3735     |   0.0 |  0.37
Other   |            | 0.05718    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2963.00 ave        2963 max        2963 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:      116788.0 ave      116788 max      116788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116788
Ave neighs/atom = 58.394000
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 = 312.475653937474, Press = 41.5205584123773
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8416.8172   -8416.8172   -8495.4712   -8495.4712     304.3992     304.3992    23696.018    23696.018    3117.0464    3117.0464 
    8000   -8411.5449   -8411.5449    -8494.778    -8494.778    322.12072    322.12072    23734.003    23734.003    931.97867    931.97867 
Loop time of 99.3861 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.869 ns/day, 27.607 hours/ns, 10.062 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    | 98.885     | 98.885     | 98.885     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076073   | 0.076073   | 0.076073   |   0.0 |  0.08
Output  | 0.00015804 | 0.00015804 | 0.00015804 |   0.0 |  0.00
Modify  | 0.36745    | 0.36745    | 0.36745    |   0.0 |  0.37
Other   |            | 0.05738    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2957.00 ave        2957 max        2957 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:      116888.0 ave      116888 max      116888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116888
Ave neighs/atom = 58.444000
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 = 313.288139820609, Press = 16.3270364540904
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8411.5449   -8411.5449    -8494.778    -8494.778    322.12072    322.12072    23734.003    23734.003    931.97867    931.97867 
    9000   -8415.9759   -8415.9759   -8496.4591   -8496.4591    311.47823    311.47823     23733.12     23733.12    609.23655    609.23655 
Loop time of 99.6277 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.867 ns/day, 27.674 hours/ns, 10.037 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    | 99.125     | 99.125     | 99.125     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076096   | 0.076096   | 0.076096   |   0.0 |  0.08
Output  | 0.00015253 | 0.00015253 | 0.00015253 |   0.0 |  0.00
Modify  | 0.3693     | 0.3693     | 0.3693     |   0.0 |  0.37
Other   |            | 0.05712    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2949.00 ave        2949 max        2949 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:      116792.0 ave      116792 max      116792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116792
Ave neighs/atom = 58.396000
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 = 313.473848338737, Press = 10.3045192017734
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8415.9759   -8415.9759   -8496.4591   -8496.4591    311.47823    311.47823     23733.12     23733.12    609.23655    609.23655 
   10000   -8415.7979   -8415.7979   -8496.1675   -8496.1675     311.0384     311.0384    23747.534    23747.534   -546.38645   -546.38645 
Loop time of 100.159 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.863 ns/day, 27.822 hours/ns, 9.984 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    | 99.656     | 99.656     | 99.656     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077129   | 0.077129   | 0.077129   |   0.0 |  0.08
Output  | 0.00015325 | 0.00015325 | 0.00015325 |   0.0 |  0.00
Modify  | 0.36876    | 0.36876    | 0.36876    |   0.0 |  0.37
Other   |            | 0.05702    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2970.00 ave        2970 max        2970 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:      116778.0 ave      116778 max      116778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116778
Ave neighs/atom = 58.389000
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 = 313.452840365863, Press = 4.98568676766315
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8415.7979   -8415.7979   -8496.1675   -8496.1675     311.0384     311.0384    23747.534    23747.534   -546.38645   -546.38645 
   11000   -8413.7992   -8413.7992   -8496.1685   -8496.1685    318.77777    318.77777    23775.257    23775.257   -2352.2141   -2352.2141 
Loop time of 99.5749 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.868 ns/day, 27.660 hours/ns, 10.043 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    | 99.079     | 99.079     | 99.079     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075553   | 0.075553   | 0.075553   |   0.0 |  0.08
Output  | 0.00015368 | 0.00015368 | 0.00015368 |   0.0 |  0.00
Modify  | 0.36352    | 0.36352    | 0.36352    |   0.0 |  0.37
Other   |            | 0.05695    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2964.00 ave        2964 max        2964 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:      116808.0 ave      116808 max      116808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116808
Ave neighs/atom = 58.404000
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 = 313.435610724318, Press = 3.55395100323551
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8413.7992   -8413.7992   -8496.1685   -8496.1685    318.77777    318.77777    23775.257    23775.257   -2352.2141   -2352.2141 
   12000    -8415.391    -8415.391   -8495.3817   -8495.3817    309.57243    309.57243    23787.979    23787.979   -3198.9044   -3198.9044 
Loop time of 99.3893 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.869 ns/day, 27.608 hours/ns, 10.061 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    | 98.885     | 98.885     | 98.885     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076641   | 0.076641   | 0.076641   |   0.0 |  0.08
Output  | 0.00015344 | 0.00015344 | 0.00015344 |   0.0 |  0.00
Modify  | 0.36961    | 0.36961    | 0.36961    |   0.0 |  0.37
Other   |            | 0.05743    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2959.00 ave        2959 max        2959 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:      116750.0 ave      116750 max      116750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116750
Ave neighs/atom = 58.375000
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 = 313.31498758307, Press = 10.4477202843568
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -8415.391    -8415.391   -8495.3817   -8495.3817    309.57243    309.57243    23787.979    23787.979   -3198.9044   -3198.9044 
   13000   -8415.8885   -8415.8885   -8495.5755   -8495.5755    308.39684    308.39684    23757.233    23757.233   -972.51208   -972.51208 
Loop time of 98.1307 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.880 ns/day, 27.259 hours/ns, 10.190 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    | 97.641     | 97.641     | 97.641     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075271   | 0.075271   | 0.075271   |   0.0 |  0.08
Output  | 0.00015465 | 0.00015465 | 0.00015465 |   0.0 |  0.00
Modify  | 0.3582     | 0.3582     | 0.3582     |   0.0 |  0.37
Other   |            | 0.05619    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2952.00 ave        2952 max        2952 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:      116742.0 ave      116742 max      116742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116742
Ave neighs/atom = 58.371000
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 = 313.380978115564, Press = 14.1284344583766
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8415.8885   -8415.8885   -8495.5755   -8495.5755    308.39684    308.39684    23757.233    23757.233   -972.51208   -972.51208 
   14000   -8418.2847   -8418.2847   -8497.2702   -8497.2702    305.68227    305.68227    23725.384    23725.384    873.92487    873.92487 
Loop time of 99.2127 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.871 ns/day, 27.559 hours/ns, 10.079 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    | 98.713     | 98.713     | 98.713     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076161   | 0.076161   | 0.076161   |   0.0 |  0.08
Output  | 0.00015535 | 0.00015535 | 0.00015535 |   0.0 |  0.00
Modify  | 0.36729    | 0.36729    | 0.36729    |   0.0 |  0.37
Other   |            | 0.05635    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2961.00 ave        2961 max        2961 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:      116738.0 ave      116738 max      116738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116738
Ave neighs/atom = 58.369000
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 = 313.388264592802, Press = 11.9994908007467
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8418.2847   -8418.2847   -8497.2702   -8497.2702    305.68227    305.68227    23725.384    23725.384    873.92487    873.92487 
   15000   -8415.2986   -8415.2986    -8494.776    -8494.776    307.58576    307.58576    23707.906    23707.906    2693.0856    2693.0856 
Loop time of 99.1848 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.871 ns/day, 27.551 hours/ns, 10.082 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    | 98.685     | 98.685     | 98.685     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077259   | 0.077259   | 0.077259   |   0.0 |  0.08
Output  | 0.00047772 | 0.00047772 | 0.00047772 |   0.0 |  0.00
Modify  | 0.36559    | 0.36559    | 0.36559    |   0.0 |  0.37
Other   |            | 0.05665    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2971.00 ave        2971 max        2971 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:      116758.0 ave      116758 max      116758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116758
Ave neighs/atom = 58.379000
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 = 312.948175734103, Press = 8.62677857399268
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8415.2986   -8415.2986    -8494.776    -8494.776    307.58576    307.58576    23707.906    23707.906    2693.0856    2693.0856 
   16000   -8415.5778   -8415.5778   -8496.2541   -8496.2541    312.22597    312.22597    23687.128    23687.128    3924.0042    3924.0042 
Loop time of 99.5894 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.868 ns/day, 27.664 hours/ns, 10.041 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    | 99.09      | 99.09      | 99.09      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076399   | 0.076399   | 0.076399   |   0.0 |  0.08
Output  | 0.00015323 | 0.00015323 | 0.00015323 |   0.0 |  0.00
Modify  | 0.36499    | 0.36499    | 0.36499    |   0.0 |  0.37
Other   |            | 0.05773    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2964.00 ave        2964 max        2964 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:      116768.0 ave      116768 max      116768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116768
Ave neighs/atom = 58.384000
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 = 312.937521466507, Press = 1.61334744672254
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8415.5778   -8415.5778   -8496.2541   -8496.2541    312.22597    312.22597    23687.128    23687.128    3924.0042    3924.0042 
   17000   -8413.1819   -8413.1819   -8495.6687   -8495.6687    319.23265    319.23265     23721.94     23721.94    1586.6045    1586.6045 
Loop time of 99.33 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.870 ns/day, 27.592 hours/ns, 10.067 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    | 98.832     | 98.832     | 98.832     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075769   | 0.075769   | 0.075769   |   0.0 |  0.08
Output  | 0.00015323 | 0.00015323 | 0.00015323 |   0.0 |  0.00
Modify  | 0.36537    | 0.36537    | 0.36537    |   0.0 |  0.37
Other   |            | 0.05718    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2961.00 ave        2961 max        2961 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:      116914.0 ave      116914 max      116914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116914
Ave neighs/atom = 58.457000
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 = 312.903394269608, Press = -2.38569252839105
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8413.1819   -8413.1819   -8495.6687   -8495.6687    319.23265    319.23265     23721.94     23721.94    1586.6045    1586.6045 
   18000   -8417.2798   -8417.2798   -8496.6084   -8496.6084    307.01007    307.01007    23742.483    23742.483   -267.38517   -267.38517 
Loop time of 99.0072 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.873 ns/day, 27.502 hours/ns, 10.100 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    | 98.51      | 98.51      | 98.51      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075797   | 0.075797   | 0.075797   |   0.0 |  0.08
Output  | 0.00015182 | 0.00015182 | 0.00015182 |   0.0 |  0.00
Modify  | 0.36455    | 0.36455    | 0.36455    |   0.0 |  0.37
Other   |            | 0.05668    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2960.00 ave        2960 max        2960 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:      116838.0 ave      116838 max      116838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116838
Ave neighs/atom = 58.419000
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 = 312.743864912831, Press = 1.04397191550011
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8417.2798   -8417.2798   -8496.6084   -8496.6084    307.01007    307.01007    23742.483    23742.483   -267.38517   -267.38517 
   19000   -8413.3162   -8413.3162   -8495.4683   -8495.4683    317.93743    317.93743    23761.244    23761.244   -1229.9738   -1229.9738 
Loop time of 98.9084 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.874 ns/day, 27.475 hours/ns, 10.110 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    | 98.411     | 98.411     | 98.411     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076117   | 0.076117   | 0.076117   |   0.0 |  0.08
Output  | 0.00015203 | 0.00015203 | 0.00015203 |   0.0 |  0.00
Modify  | 0.36497    | 0.36497    | 0.36497    |   0.0 |  0.37
Other   |            | 0.0566     |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2955.00 ave        2955 max        2955 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:      116792.0 ave      116792 max      116792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116792
Ave neighs/atom = 58.396000
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 = 312.765300625551, Press = 1.57656413268182
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8413.3162   -8413.3162   -8495.4683   -8495.4683    317.93743    317.93743    23761.244    23761.244   -1229.9738   -1229.9738 
   20000   -8415.5727   -8415.5727   -8496.8197   -8496.8197    314.43428    314.43428    23762.285    23762.285   -1628.8766   -1628.8766 
Loop time of 98.2115 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.880 ns/day, 27.281 hours/ns, 10.182 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    | 97.717     | 97.717     | 97.717     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075588   | 0.075588   | 0.075588   |   0.0 |  0.08
Output  | 0.00015461 | 0.00015461 | 0.00015461 |   0.0 |  0.00
Modify  | 0.36252    | 0.36252    | 0.36252    |   0.0 |  0.37
Other   |            | 0.05665    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2958.00 ave        2958 max        2958 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:      116764.0 ave      116764 max      116764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116764
Ave neighs/atom = 58.382000
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 = 312.574451549928, Press = 3.77070007424794
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8415.5727   -8415.5727   -8496.8197   -8496.8197    314.43428    314.43428    23762.285    23762.285   -1628.8766   -1628.8766 
   21000   -8412.6858   -8412.6858   -8495.1729   -8495.1729    319.23367    319.23367     23776.61     23776.61    -2295.243    -2295.243 
Loop time of 98.956 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.873 ns/day, 27.488 hours/ns, 10.105 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    | 98.46      | 98.46      | 98.46      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07593    | 0.07593    | 0.07593    |   0.0 |  0.08
Output  | 0.0001547  | 0.0001547  | 0.0001547  |   0.0 |  0.00
Modify  | 0.36337    | 0.36337    | 0.36337    |   0.0 |  0.37
Other   |            | 0.05676    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2961.00 ave        2961 max        2961 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:      116794.0 ave      116794 max      116794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116794
Ave neighs/atom = 58.397000
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 = 312.66295119504, Press = 5.70658184740793
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8412.6858   -8412.6858   -8495.1729   -8495.1729    319.23367    319.23367     23776.61     23776.61    -2295.243    -2295.243 
   22000   -8414.0842   -8414.0842   -8494.2825   -8494.2825    310.37595    310.37595    23779.985    23779.985   -2499.3985   -2499.3985 
Loop time of 99.078 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.872 ns/day, 27.522 hours/ns, 10.093 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    | 98.578     | 98.578     | 98.578     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076169   | 0.076169   | 0.076169   |   0.0 |  0.08
Output  | 0.00015279 | 0.00015279 | 0.00015279 |   0.0 |  0.00
Modify  | 0.36658    | 0.36658    | 0.36658    |   0.0 |  0.37
Other   |            | 0.05674    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2960.00 ave        2960 max        2960 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:      116772.0 ave      116772 max      116772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116772
Ave neighs/atom = 58.386000
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 = 312.73986353094, Press = 9.15929139282583
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8414.0842   -8414.0842   -8494.2825   -8494.2825    310.37595    310.37595    23779.985    23779.985   -2499.3985   -2499.3985 
   23000   -8415.4423   -8415.4423   -8496.5833   -8496.5833    314.02401    314.02401    23738.237    23738.237    194.48703    194.48703 
Loop time of 98.8645 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.874 ns/day, 27.462 hours/ns, 10.115 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    | 98.368     | 98.368     | 98.368     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07631    | 0.07631    | 0.07631    |   0.0 |  0.08
Output  | 0.00015471 | 0.00015471 | 0.00015471 |   0.0 |  0.00
Modify  | 0.36373    | 0.36373    | 0.36373    |   0.0 |  0.37
Other   |            | 0.05662    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2974.00 ave        2974 max        2974 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:      116784.0 ave      116784 max      116784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116784
Ave neighs/atom = 58.392000
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 = 312.939156244401, Press = 7.20694844008975
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8415.4423   -8415.4423   -8496.5833   -8496.5833    314.02401    314.02401    23738.237    23738.237    194.48703    194.48703 
   24000   -8412.7455   -8412.7455   -8494.1814   -8494.1814     315.1654     315.1654    23739.776    23739.776    512.15768    512.15768 
Loop time of 99.3983 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.869 ns/day, 27.611 hours/ns, 10.061 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    | 98.899     | 98.899     | 98.899     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076058   | 0.076058   | 0.076058   |   0.0 |  0.08
Output  | 0.00019728 | 0.00019728 | 0.00019728 |   0.0 |  0.00
Modify  | 0.36664    | 0.36664    | 0.36664    |   0.0 |  0.37
Other   |            | 0.05682    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2951.00 ave        2951 max        2951 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:      116698.0 ave      116698 max      116698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116698
Ave neighs/atom = 58.349000
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 = 313.033348386652, Press = 4.79019614567677
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8412.7455   -8412.7455   -8494.1814   -8494.1814     315.1654     315.1654    23739.776    23739.776    512.15768    512.15768 
   25000   -8415.0946   -8415.0946   -8496.4965   -8496.4965    315.03376    315.03376    23729.054    23729.054    817.03493    817.03493 
Loop time of 98.6283 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.876 ns/day, 27.397 hours/ns, 10.139 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    | 98.135     | 98.135     | 98.135     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075988   | 0.075988   | 0.075988   |   0.0 |  0.08
Output  | 0.000146   | 0.000146   | 0.000146   |   0.0 |  0.00
Modify  | 0.36019    | 0.36019    | 0.36019    |   0.0 |  0.37
Other   |            | 0.05653    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2957.00 ave        2957 max        2957 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:      116776.0 ave      116776 max      116776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116776
Ave neighs/atom = 58.388000
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 = 313.132864167864, Press = 4.4683920319073
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8415.0946   -8415.0946   -8496.4965   -8496.4965    315.03376    315.03376    23729.054    23729.054    817.03493    817.03493 
   26000    -8411.288    -8411.288   -8495.2533   -8495.2533    324.95426    324.95426    23710.279    23710.279    2511.3892    2511.3892 
Loop time of 100.108 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.863 ns/day, 27.808 hours/ns, 9.989 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    | 99.602     | 99.602     | 99.602     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077009   | 0.077009   | 0.077009   |   0.0 |  0.08
Output  | 0.00015281 | 0.00015281 | 0.00015281 |   0.0 |  0.00
Modify  | 0.3723     | 0.3723     | 0.3723     |   0.0 |  0.37
Other   |            | 0.05667    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2951.00 ave        2951 max        2951 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:      116858.0 ave      116858 max      116858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116858
Ave neighs/atom = 58.429000
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 = 313.168952329448, Press = 3.72302029919308
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -8411.288    -8411.288   -8495.2533   -8495.2533    324.95426    324.95426    23710.279    23710.279    2511.3892    2511.3892 
   27000   -8415.3965   -8415.3965    -8496.498    -8496.498    313.87105    313.87105    23687.361    23687.361    3824.2636    3824.2636 
Loop time of 99.0593 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.872 ns/day, 27.516 hours/ns, 10.095 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    | 98.563     | 98.563     | 98.563     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075709   | 0.075709   | 0.075709   |   0.0 |  0.08
Output  | 0.00018988 | 0.00018988 | 0.00018988 |   0.0 |  0.00
Modify  | 0.36386    | 0.36386    | 0.36386    |   0.0 |  0.37
Other   |            | 0.05679    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2968.00 ave        2968 max        2968 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:      116872.0 ave      116872 max      116872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116872
Ave neighs/atom = 58.436000
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 = 313.186127475459, Press = 1.45068344468856
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8415.3965   -8415.3965    -8496.498    -8496.498    313.87105    313.87105    23687.361    23687.361    3824.2636    3824.2636 
   28000    -8417.096    -8417.096   -8497.6287   -8497.6287    311.66985    311.66985    23727.064    23727.064    840.02744    840.02744 
Loop time of 98.8212 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.874 ns/day, 27.450 hours/ns, 10.119 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    | 98.324     | 98.324     | 98.324     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076242   | 0.076242   | 0.076242   |   0.0 |  0.08
Output  | 0.00015402 | 0.00015402 | 0.00015402 |   0.0 |  0.00
Modify  | 0.36408    | 0.36408    | 0.36408    |   0.0 |  0.37
Other   |            | 0.05674    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2966.00 ave        2966 max        2966 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:      116830.0 ave      116830 max      116830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116830
Ave neighs/atom = 58.415000
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
23742.993397234

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0