# 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 2.863645777106285*${_u_distance}
variable latticeconst_converted equal 2.863645777106285*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86364577710629
Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.636458 28.636458 28.636458)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (28.636458 28.636458 28.636458)
  create_atoms CPU = 0.000 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_KimLee_2006_PtFe__MO_343168101490_002
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 23483.2330864207    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2330864207/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2330864207/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.2330864207/(1*1*${_u_distance})
variable      V0_metal equal 23483.2330864207/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.2330864207*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.2330864207 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_343168101490_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -8499.5042     -8499.5042     -8580.4194     -8580.4194      313.15         313.15         23483.233      23483.233      3680.3928      3680.3928    
      1000  -8414.4401     -8414.4401     -8492.3488     -8492.3488      301.51455      301.51455      23712.062      23712.062      2573.9499      2573.9499    
Loop time of 53.8605 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.604 ns/day, 14.961 hours/ns, 18.566 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.779     | 53.779     | 53.779     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015386   | 0.015386   | 0.015386   |   0.0 |  0.03
Output  | 0.00015589 | 0.00015589 | 0.00015589 |   0.0 |  0.00
Modify  | 0.060115   | 0.060115   | 0.060115   |   0.0 |  0.11
Other   |            | 0.005464   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       176000 ave      176000 max      176000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 176000
Ave neighs/atom = 88
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -8414.4401     -8414.4401     -8492.3488     -8492.3488      301.51455      301.51455      23712.062      23712.062      2573.9499      2573.9499    
      2000  -8415.1636     -8415.1636     -8495.3632     -8495.3632      310.38079      310.38079      23749.582      23749.582     -439.65682     -439.65682    
Loop time of 59.1564 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.461 ns/day, 16.432 hours/ns, 16.904 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.076     | 59.076     | 59.076     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015105   | 0.015105   | 0.015105   |   0.0 |  0.03
Output  | 9.1232e-05 | 9.1232e-05 | 9.1232e-05 |   0.0 |  0.00
Modify  | 0.059496   | 0.059496   | 0.059496   |   0.0 |  0.10
Other   |            | 0.005382   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       191336 ave      191336 max      191336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191336
Ave neighs/atom = 95.668
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -8415.1636     -8415.1636     -8495.3632     -8495.3632      310.38079      310.38079      23749.582      23749.582     -439.65682     -439.65682    
      3000  -8416.3764     -8416.3764     -8491.3622     -8491.3622      290.20289      290.20289      23757.109      23757.109     -576.99104     -576.99104    
Loop time of 59.0841 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.462 ns/day, 16.412 hours/ns, 16.925 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.004     | 59.004     | 59.004     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015104   | 0.015104   | 0.015104   |   0.0 |  0.03
Output  | 5.8701e-05 | 5.8701e-05 | 5.8701e-05 |   0.0 |  0.00
Modify  | 0.059308   | 0.059308   | 0.059308   |   0.0 |  0.10
Other   |            | 0.005375   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190532 ave      190532 max      190532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190532
Ave neighs/atom = 95.266
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -8416.3764     -8416.3764     -8491.3622     -8491.3622      290.20289      290.20289      23757.109      23757.109     -576.99104     -576.99104    
      4000  -8414.0653     -8414.0653     -8496.858      -8496.858       320.41618      320.41618      23747.542      23747.542     -487.9518      -487.9518     
Loop time of 59.1465 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.461 ns/day, 16.430 hours/ns, 16.907 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.066     | 59.066     | 59.066     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015064   | 0.015064   | 0.015064   |   0.0 |  0.03
Output  | 9.6752e-05 | 9.6752e-05 | 9.6752e-05 |   0.0 |  0.00
Modify  | 0.059398   | 0.059398   | 0.059398   |   0.0 |  0.10
Other   |            | 0.005414   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190088 ave      190088 max      190088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190088
Ave neighs/atom = 95.044
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -8414.0653     -8414.0653     -8496.858      -8496.858       320.41618      320.41618      23747.542      23747.542     -487.9518      -487.9518     
      5000  -8416.4043     -8416.4043     -8498.3687     -8498.3687      317.21061      317.21061      23724.255      23724.255      987.54402      987.54402    
Loop time of 59.1928 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.460 ns/day, 16.442 hours/ns, 16.894 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.113     | 59.113     | 59.113     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015093   | 0.015093   | 0.015093   |   0.0 |  0.03
Output  | 4.2149e-05 | 4.2149e-05 | 4.2149e-05 |   0.0 |  0.00
Modify  | 0.059588   | 0.059588   | 0.059588   |   0.0 |  0.10
Other   |            | 0.005362   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190652 ave      190652 max      190652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190652
Ave neighs/atom = 95.326
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 = 312.941974297577, Press = 1154.20459831469
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -8416.4043     -8416.4043     -8498.3687     -8498.3687      317.21061      317.21061      23724.255      23724.255      987.54402      987.54402    
      6000  -8414.1957     -8414.1957     -8498.1848     -8498.1848      325.04629      325.04629      23689.027      23689.027      3654.8725      3654.8725    
Loop time of 59.3709 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.455 ns/day, 16.492 hours/ns, 16.843 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.289     | 59.289     | 59.289     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015129   | 0.015129   | 0.015129   |   0.0 |  0.03
Output  | 6.0044e-05 | 6.0044e-05 | 6.0044e-05 |   0.0 |  0.00
Modify  | 0.061705   | 0.061705   | 0.061705   |   0.0 |  0.10
Other   |            | 0.005457   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       191162 ave      191162 max      191162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191162
Ave neighs/atom = 95.581
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 = 311.986977942631, Press = 89.2235144804827
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -8414.1957     -8414.1957     -8498.1848     -8498.1848      325.04629      325.04629      23689.027      23689.027      3654.8725      3654.8725    
      7000  -8418.9231     -8418.9231     -8499.8807     -8499.8807      313.31435      313.31435      23714.959      23714.959      1315.2425      1315.2425    
Loop time of 59.4 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.455 ns/day, 16.500 hours/ns, 16.835 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.318     | 59.318     | 59.318     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015116   | 0.015116   | 0.015116   |   0.0 |  0.03
Output  | 0.00012847 | 0.00012847 | 0.00012847 |   0.0 |  0.00
Modify  | 0.061781   | 0.061781   | 0.061781   |   0.0 |  0.10
Other   |            | 0.005415   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       192198 ave      192198 max      192198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 192198
Ave neighs/atom = 96.099
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 = 311.540127524809, Press = 13.3028066492845
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -8418.9231     -8418.9231     -8499.8807     -8499.8807      313.31435      313.31435      23714.959      23714.959      1315.2425      1315.2425    
      8000  -8414.7026     -8414.7026     -8495.8415     -8495.8415      314.01585      314.01585      23741.161      23741.161      97.844861      97.844861    
Loop time of 59.2162 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.459 ns/day, 16.449 hours/ns, 16.887 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.134     | 59.134     | 59.134     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015077   | 0.015077   | 0.015077   |   0.0 |  0.03
Output  | 4.4083e-05 | 4.4083e-05 | 4.4083e-05 |   0.0 |  0.00
Modify  | 0.062003   | 0.062003   | 0.062003   |   0.0 |  0.10
Other   |            | 0.005449   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       191460 ave      191460 max      191460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191460
Ave neighs/atom = 95.73
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 = 311.266194960895, Press = 9.31297933257095
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -8414.7026     -8414.7026     -8495.8415     -8495.8415      314.01585      314.01585      23741.161      23741.161      97.844861      97.844861    
      9000  -8415.8971     -8415.8971     -8494.6539     -8494.6539      304.79714      304.79714      23750.181      23750.181     -378.13931     -378.13931    
Loop time of 59.0418 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.463 ns/day, 16.400 hours/ns, 16.937 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.959     | 58.959     | 58.959     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015093   | 0.015093   | 0.015093   |   0.0 |  0.03
Output  | 5.5435e-05 | 5.5435e-05 | 5.5435e-05 |   0.0 |  0.00
Modify  | 0.061859   | 0.061859   | 0.061859   |   0.0 |  0.10
Other   |            | 0.005404   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190942 ave      190942 max      190942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190942
Ave neighs/atom = 95.471
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 = 311.615468399984, Press = 8.53066063899549
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -8415.8971     -8415.8971     -8494.6539     -8494.6539      304.79714      304.79714      23750.181      23750.181     -378.13931     -378.13931    
     10000  -8412.663      -8412.663      -8494.401      -8494.401       316.3345       316.3345       23760.87       23760.87      -1059.3696     -1059.3696    
Loop time of 59.0879 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.462 ns/day, 16.413 hours/ns, 16.924 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.006     | 59.006     | 59.006     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015054   | 0.015054   | 0.015054   |   0.0 |  0.03
Output  | 4.8492e-05 | 4.8492e-05 | 4.8492e-05 |   0.0 |  0.00
Modify  | 0.061847   | 0.061847   | 0.061847   |   0.0 |  0.10
Other   |            | 0.00538    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190438 ave      190438 max      190438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190438
Ave neighs/atom = 95.219
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 = 311.550293536803, Press = 8.08612852881038
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -8412.663      -8412.663      -8494.401      -8494.401       316.3345       316.3345       23760.87       23760.87      -1059.3696     -1059.3696    
     11000  -8416.5707     -8416.5707     -8496.8721     -8496.8721      310.77458      310.77458      23760.426      23760.426     -1408.4129     -1408.4129    
Loop time of 58.8797 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.467 ns/day, 16.355 hours/ns, 16.984 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.798     | 58.798     | 58.798     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01507    | 0.01507    | 0.01507    |   0.0 |  0.03
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.061734   | 0.061734   | 0.061734   |   0.0 |  0.10
Other   |            | 0.005343   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190194 ave      190194 max      190194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190194
Ave neighs/atom = 95.097
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 = 312.064291192238, Press = 6.08296023208282
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -8416.5707     -8416.5707     -8496.8721     -8496.8721      310.77458      310.77458      23760.426      23760.426     -1408.4129     -1408.4129    
     12000  -8410.8674     -8410.8674     -8494.3101     -8494.3101      322.93202      322.93202      23773.011      23773.011     -1617.4018     -1617.4018    
Loop time of 59.1068 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.462 ns/day, 16.419 hours/ns, 16.919 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.025     | 59.025     | 59.025     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015028   | 0.015028   | 0.015028   |   0.0 |  0.03
Output  | 6.4422e-05 | 6.4422e-05 | 6.4422e-05 |   0.0 |  0.00
Modify  | 0.061723   | 0.061723   | 0.061723   |   0.0 |  0.10
Other   |            | 0.005386   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190352 ave      190352 max      190352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190352
Ave neighs/atom = 95.176
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 = 312.397282181261, Press = 10.7077605333326
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -8410.8674     -8410.8674     -8494.3101     -8494.3101      322.93202      322.93202      23773.011      23773.011     -1617.4018     -1617.4018    
     13000  -8416.1796     -8416.1796     -8495.9888     -8495.9888      308.86965      308.86965      23752.612      23752.612     -825.31364     -825.31364    
Loop time of 58.8974 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.467 ns/day, 16.360 hours/ns, 16.979 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.815     | 58.815     | 58.815     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015202   | 0.015202   | 0.015202   |   0.0 |  0.03
Output  | 6.7537e-05 | 6.7537e-05 | 6.7537e-05 |   0.0 |  0.00
Modify  | 0.061755   | 0.061755   | 0.061755   |   0.0 |  0.10
Other   |            | 0.005374   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       189914 ave      189914 max      189914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 189914
Ave neighs/atom = 94.957
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 = 312.746973018808, Press = 13.1425445228266
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -8416.1796     -8416.1796     -8495.9888     -8495.9888      308.86965      308.86965      23752.612      23752.612     -825.31364     -825.31364    
     14000  -8410.9644     -8410.9644     -8495.0057     -8495.0057      325.24834      325.24834      23729.965      23729.965      1127.9115      1127.9115    
Loop time of 59.0661 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.463 ns/day, 16.407 hours/ns, 16.930 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    | 58.984     | 58.984     | 58.984     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015106   | 0.015106   | 0.015106   |   0.0 |  0.03
Output  | 4.1258e-05 | 4.1258e-05 | 4.1258e-05 |   0.0 |  0.00
Modify  | 0.061728   | 0.061728   | 0.061728   |   0.0 |  0.10
Other   |            | 0.005432   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190648 ave      190648 max      190648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190648
Ave neighs/atom = 95.324
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 = 313.050727530905, Press = 14.969169396795
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -8410.9644     -8410.9644     -8495.0057     -8495.0057      325.24834      325.24834      23729.965      23729.965      1127.9115      1127.9115    
     15000  -8414.6145     -8414.6145     -8495.9573     -8495.9573      314.80507      314.80507      23701.987      23701.987      2868.7492      2868.7492    
Loop time of 59.2306 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.459 ns/day, 16.453 hours/ns, 16.883 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.148     | 59.148     | 59.148     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01501    | 0.01501    | 0.01501    |   0.0 |  0.03
Output  | 6.1606e-05 | 6.1606e-05 | 6.1606e-05 |   0.0 |  0.00
Modify  | 0.061624   | 0.061624   | 0.061624   |   0.0 |  0.10
Other   |            | 0.005444   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190914 ave      190914 max      190914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190914
Ave neighs/atom = 95.457
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 = 313.152328873937, Press = 9.63259402717927
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -8414.6145     -8414.6145     -8495.9573     -8495.9573      314.80507      314.80507      23701.987      23701.987      2868.7492      2868.7492    
     16000  -8414.9028     -8414.9028     -8495.2503     -8495.2503      310.95301      310.95301      23721.307      23721.307      1655.9348      1655.9348    
Loop time of 59.306 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.457 ns/day, 16.474 hours/ns, 16.862 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.224     | 59.224     | 59.224     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015035   | 0.015035   | 0.015035   |   0.0 |  0.03
Output  | 6.4281e-05 | 6.4281e-05 | 6.4281e-05 |   0.0 |  0.00
Modify  | 0.061658   | 0.061658   | 0.061658   |   0.0 |  0.10
Other   |            | 0.005419   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       191826 ave      191826 max      191826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191826
Ave neighs/atom = 95.913
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 = 313.209736595909, Press = 3.74620222726196
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -8414.9028     -8414.9028     -8495.2503     -8495.2503      310.95301      310.95301      23721.307      23721.307      1655.9348      1655.9348    
     17000  -8416.5706     -8416.5706     -8496.8817     -8496.8817      310.81226      310.81226      23728.57       23728.57       909.48774      909.48774    
Loop time of 59.2251 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.459 ns/day, 16.451 hours/ns, 16.885 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.143     | 59.143     | 59.143     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015051   | 0.015051   | 0.015051   |   0.0 |  0.03
Output  | 3.8292e-05 | 3.8292e-05 | 3.8292e-05 |   0.0 |  0.00
Modify  | 0.06166    | 0.06166    | 0.06166    |   0.0 |  0.10
Other   |            | 0.005447   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       191330 ave      191330 max      191330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191330
Ave neighs/atom = 95.665
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 = 313.165902800502, Press = 2.47197679264291
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -8416.5706     -8416.5706     -8496.8817     -8496.8817      310.81226      310.81226      23728.57       23728.57       909.48774      909.48774    
     18000  -8416.1016     -8416.1016     -8496.4951     -8496.4951      311.13124      311.13124      23738.167      23738.167      219.69813      219.69813    
Loop time of 59.2033 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.459 ns/day, 16.445 hours/ns, 16.891 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.121     | 59.121     | 59.121     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015157   | 0.015157   | 0.015157   |   0.0 |  0.03
Output  | 5.9742e-05 | 5.9742e-05 | 5.9742e-05 |   0.0 |  0.00
Modify  | 0.061653   | 0.061653   | 0.061653   |   0.0 |  0.10
Other   |            | 0.005446   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       191206 ave      191206 max      191206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191206
Ave neighs/atom = 95.603
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 = 313.180593631747, Press = 2.12125287945694
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -8416.1016     -8416.1016     -8496.4951     -8496.4951      311.13124      311.13124      23738.167      23738.167      219.69813      219.69813    
     19000  -8415.0177     -8415.0177     -8494.1761     -8494.1761      306.35102      306.35102      23750.609      23750.609     -288.52182     -288.52182    
Loop time of 59.2056 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.459 ns/day, 16.446 hours/ns, 16.890 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.123     | 59.123     | 59.123     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015162   | 0.015162   | 0.015162   |   0.0 |  0.03
Output  | 6.364e-05  | 6.364e-05  | 6.364e-05  |   0.0 |  0.00
Modify  | 0.061688   | 0.061688   | 0.061688   |   0.0 |  0.10
Other   |            | 0.005467   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190874 ave      190874 max      190874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190874
Ave neighs/atom = 95.437
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 = 312.962799546492, Press = 1.02452459472502
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -8415.0177     -8415.0177     -8494.1761     -8494.1761      306.35102      306.35102      23750.609      23750.609     -288.52182     -288.52182    
     20000  -8411.9501     -8411.9501     -8495.484      -8495.484       323.28487      323.28487      23774.014      23774.014     -2155.3063     -2155.3063    
Loop time of 59.1468 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.461 ns/day, 16.430 hours/ns, 16.907 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.064     | 59.064     | 59.064     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015082   | 0.015082   | 0.015082   |   0.0 |  0.03
Output  | 5.9933e-05 | 5.9933e-05 | 5.9933e-05 |   0.0 |  0.00
Modify  | 0.061696   | 0.061696   | 0.061696   |   0.0 |  0.10
Other   |            | 0.00549    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190486 ave      190486 max      190486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190486
Ave neighs/atom = 95.243
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 = 313.004316749205, Press = -0.342754665987375
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -8411.9501     -8411.9501     -8495.484      -8495.484       323.28487      323.28487      23774.014      23774.014     -2155.3063     -2155.3063    
     21000  -8417.1402     -8417.1402     -8496.3664     -8496.3664      306.61378      306.61378      23781.271      23781.271     -2947.7582     -2947.7582    
Loop time of 59.0719 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.463 ns/day, 16.409 hours/ns, 16.929 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    | 58.99      | 58.99      | 58.99      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015045   | 0.015045   | 0.015045   |   0.0 |  0.03
Output  | 5.6747e-05 | 5.6747e-05 | 5.6747e-05 |   0.0 |  0.00
Modify  | 0.06166    | 0.06166    | 0.06166    |   0.0 |  0.10
Other   |            | 0.005419   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       189846 ave      189846 max      189846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 189846
Ave neighs/atom = 94.923
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 = 313.095496669171, Press = 1.79709063953727
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -8417.1402     -8417.1402     -8496.3664     -8496.3664      306.61378      306.61378      23781.271      23781.271     -2947.7582     -2947.7582    
     22000  -8410.2564     -8410.2564     -8492.315      -8492.315       317.5753       317.5753       23780.129      23780.129     -1947.8861     -1947.8861    
Loop time of 58.9413 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.466 ns/day, 16.373 hours/ns, 16.966 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.859     | 58.859     | 58.859     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01513    | 0.01513    | 0.01513    |   0.0 |  0.03
Output  | 6.353e-05  | 6.353e-05  | 6.353e-05  |   0.0 |  0.00
Modify  | 0.061711   | 0.061711   | 0.061711   |   0.0 |  0.10
Other   |            | 0.005478   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       189820 ave      189820 max      189820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 189820
Ave neighs/atom = 94.91
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 = 313.24860651928, Press = 4.25940287153194
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -8410.2564     -8410.2564     -8492.315      -8492.315       317.5753       317.5753       23780.129      23780.129     -1947.8861     -1947.8861    
     23000  -8415.5416     -8415.5416     -8497.8918     -8497.8918      318.7037       318.7037       23751.7        23751.7       -970.81909     -970.81909    
Loop time of 59.0248 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.464 ns/day, 16.396 hours/ns, 16.942 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    | 58.943     | 58.943     | 58.943     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015003   | 0.015003   | 0.015003   |   0.0 |  0.03
Output  | 4.1388e-05 | 4.1388e-05 | 4.1388e-05 |   0.0 |  0.00
Modify  | 0.061721   | 0.061721   | 0.061721   |   0.0 |  0.10
Other   |            | 0.005441   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       189922 ave      189922 max      189922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 189922
Ave neighs/atom = 94.961
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 = 313.32161938073, Press = 5.21459192614378
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -8415.5416     -8415.5416     -8497.8918     -8497.8918      318.7037       318.7037       23751.7        23751.7       -970.81909     -970.81909    
     24000  -8415.5536     -8415.5536     -8495.9801     -8495.9801      311.25893      311.25893      23736.056      23736.056      479.02636      479.02636    
Loop time of 59.1677 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.460 ns/day, 16.435 hours/ns, 16.901 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.086     | 59.086     | 59.086     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015045   | 0.015045   | 0.015045   |   0.0 |  0.03
Output  | 5.9162e-05 | 5.9162e-05 | 5.9162e-05 |   0.0 |  0.00
Modify  | 0.061657   | 0.061657   | 0.061657   |   0.0 |  0.10
Other   |            | 0.005463   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190706 ave      190706 max      190706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190706
Ave neighs/atom = 95.353
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 = 313.423285236967, Press = 3.39364302467208
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -8415.5536     -8415.5536     -8495.9801     -8495.9801      311.25893      311.25893      23736.056      23736.056      479.02636      479.02636    
     25000  -8413.6392     -8413.6392     -8495.563      -8495.563       317.05359      317.05359      23738.84       23738.84       477.14668      477.14668    
Loop time of 59.2597 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.458 ns/day, 16.461 hours/ns, 16.875 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.178     | 59.178     | 59.178     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015048   | 0.015048   | 0.015048   |   0.0 |  0.03
Output  | 6.404e-05  | 6.404e-05  | 6.404e-05  |   0.0 |  0.00
Modify  | 0.061668   | 0.061668   | 0.061668   |   0.0 |  0.10
Other   |            | 0.00546    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       191206 ave      191206 max      191206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191206
Ave neighs/atom = 95.603
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 = 313.338626981427, Press = 3.47779676214966
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -8413.6392     -8413.6392     -8495.563      -8495.563       317.05359      317.05359      23738.84       23738.84       477.14668      477.14668    
     26000  -8419.3418     -8419.3418     -8497.5349     -8497.5349      302.61535      302.61535      23727.807      23727.807      694.95654      694.95654    
Loop time of 59.2015 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.459 ns/day, 16.445 hours/ns, 16.891 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    | 59.119     | 59.119     | 59.119     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015029   | 0.015029   | 0.015029   |   0.0 |  0.03
Output  | 3.9014e-05 | 3.9014e-05 | 3.9014e-05 |   0.0 |  0.00
Modify  | 0.061651   | 0.061651   | 0.061651   |   0.0 |  0.10
Other   |            | 0.005465   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       191036 ave      191036 max      191036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191036
Ave neighs/atom = 95.518
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 = 313.224706128718, Press = 2.70741749274905
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -8419.3418     -8419.3418     -8497.5349     -8497.5349      302.61535      302.61535      23727.807      23727.807      694.95654      694.95654    
     27000  -8414.175      -8414.175      -8495.7472     -8495.7472      315.69282      315.69282      23731.524      23731.524      935.20105      935.20105    
Loop time of 59.2441 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.458 ns/day, 16.457 hours/ns, 16.879 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    | 59.162     | 59.162     | 59.162     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01498    | 0.01498    | 0.01498    |   0.0 |  0.03
Output  | 6.0545e-05 | 6.0545e-05 | 6.0545e-05 |   0.0 |  0.00
Modify  | 0.061718   | 0.061718   | 0.061718   |   0.0 |  0.10
Other   |            | 0.005476   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       191076 ave      191076 max      191076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191076
Ave neighs/atom = 95.538
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 = 313.169691391239, Press = 2.13583667282271
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -8414.175      -8414.175      -8495.7472     -8495.7472      315.69282      315.69282      23731.524      23731.524      935.20105      935.20105    
     28000  -8410.9622     -8410.9622     -8493.5115     -8493.5115      319.47463      319.47463      23714.871      23714.871      2579.27        2579.27      
Loop time of 59.1565 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.461 ns/day, 16.432 hours/ns, 16.904 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    | 59.074     | 59.074     | 59.074     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015021   | 0.015021   | 0.015021   |   0.0 |  0.03
Output  | 6.6576e-05 | 6.6576e-05 | 6.6576e-05 |   0.0 |  0.00
Modify  | 0.061642   | 0.061642   | 0.061642   |   0.0 |  0.10
Other   |            | 0.005475   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       191062 ave      191062 max      191062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191062
Ave neighs/atom = 95.531
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 = 313.194334279267, Press = 0.756777201975921
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -8410.9622     -8410.9622     -8493.5115     -8493.5115      319.47463      319.47463      23714.871      23714.871      2579.27        2579.27      
     29000  -8416.8172     -8416.8172     -8497.3879     -8497.3879      311.81688      311.81688      23718.406      23718.406      1487.2624      1487.2624    
Loop time of 59.2169 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.459 ns/day, 16.449 hours/ns, 16.887 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    | 59.135     | 59.135     | 59.135     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015277   | 0.015277   | 0.015277   |   0.0 |  0.03
Output  | 3.4475e-05 | 3.4475e-05 | 3.4475e-05 |   0.0 |  0.00
Modify  | 0.061599   | 0.061599   | 0.061599   |   0.0 |  0.10
Other   |            | 0.005478   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       191406 ave      191406 max      191406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191406
Ave neighs/atom = 95.703
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 = 313.256342369247, Press = -1.74353616376697
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -8416.8172     -8416.8172     -8497.3879     -8497.3879      311.81688      311.81688      23718.406      23718.406      1487.2624      1487.2624    
     30000  -8414.1266     -8414.1266     -8493.9449     -8493.9449      308.90496      308.90496      23753.089      23753.089     -390.32114     -390.32114    
Loop time of 59.2088 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.459 ns/day, 16.447 hours/ns, 16.889 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    | 59.127     | 59.127     | 59.127     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015083   | 0.015083   | 0.015083   |   0.0 |  0.03
Output  | 4.2901e-05 | 4.2901e-05 | 4.2901e-05 |   0.0 |  0.00
Modify  | 0.061609   | 0.061609   | 0.061609   |   0.0 |  0.10
Other   |            | 0.00546    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       191448 ave      191448 max      191448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191448
Ave neighs/atom = 95.724
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 = 313.315266584029, Press = -1.15931032502399
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -8414.1266     -8414.1266     -8493.9449     -8493.9449      308.90496      308.90496      23753.089      23753.089     -390.32114     -390.32114    
     31000  -8415.5918     -8415.5918     -8496.3124     -8496.3124      312.39691      312.39691      23760.064      23760.064     -1194.2949     -1194.2949    
Loop time of 59.0667 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.463 ns/day, 16.407 hours/ns, 16.930 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    | 58.984     | 58.984     | 58.984     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01508    | 0.01508    | 0.01508    |   0.0 |  0.03
Output  | 6.3871e-05 | 6.3871e-05 | 6.3871e-05 |   0.0 |  0.00
Modify  | 0.061629   | 0.061629   | 0.061629   |   0.0 |  0.10
Other   |            | 0.005483   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190510 ave      190510 max      190510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190510
Ave neighs/atom = 95.255
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 = 313.415548208531, Press = 0.961316040568842
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -8415.5918     -8415.5918     -8496.3124     -8496.3124      312.39691      312.39691      23760.064      23760.064     -1194.2949     -1194.2949    
     32000  -8411.9442     -8411.9442     -8496.3327     -8496.3327      326.59209      326.59209      23764.765      23764.765     -1476.9462     -1476.9462    
Loop time of 59.064 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.463 ns/day, 16.407 hours/ns, 16.931 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    | 58.982     | 58.982     | 58.982     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014982   | 0.014982   | 0.014982   |   0.0 |  0.03
Output  | 3.6078e-05 | 3.6078e-05 | 3.6078e-05 |   0.0 |  0.00
Modify  | 0.061643   | 0.061643   | 0.061643   |   0.0 |  0.10
Other   |            | 0.005479   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190408 ave      190408 max      190408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190408
Ave neighs/atom = 95.204
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 = 313.459225015074, Press = 1.87267533283424
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -8411.9442     -8411.9442     -8496.3327     -8496.3327      326.59209      326.59209      23764.765      23764.765     -1476.9462     -1476.9462    
     33000  -8419.3804     -8419.3804     -8498.8377     -8498.8377      307.50772      307.50772      23742.443      23742.443     -576.82783     -576.82783    
Loop time of 59.0763 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.463 ns/day, 16.410 hours/ns, 16.927 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    | 58.994     | 58.994     | 58.994     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015104   | 0.015104   | 0.015104   |   0.0 |  0.03
Output  | 3.4445e-05 | 3.4445e-05 | 3.4445e-05 |   0.0 |  0.00
Modify  | 0.061717   | 0.061717   | 0.061717   |   0.0 |  0.10
Other   |            | 0.005473   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190368 ave      190368 max      190368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190368
Ave neighs/atom = 95.184
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 = 313.347960982092, Press = 2.14495369336061
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -8419.3804     -8419.3804     -8498.8377     -8498.8377      307.50772      307.50772      23742.443      23742.443     -576.82783     -576.82783    
     34000  -8414.775      -8414.775      -8494.6702     -8494.6702      309.20283      309.20283      23739.064      23739.064      439.50238      439.50238    
Loop time of 59.1837 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.460 ns/day, 16.440 hours/ns, 16.897 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    | 59.101     | 59.101     | 59.101     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015174   | 0.015174   | 0.015174   |   0.0 |  0.03
Output  | 6.4863e-05 | 6.4863e-05 | 6.4863e-05 |   0.0 |  0.00
Modify  | 0.061593   | 0.061593   | 0.061593   |   0.0 |  0.10
Other   |            | 0.005467   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190684 ave      190684 max      190684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190684
Ave neighs/atom = 95.342
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 = 313.286277508759, Press = 1.63724341740434
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -8414.775      -8414.775      -8494.6702     -8494.6702      309.20283      309.20283      23739.064      23739.064      439.50238      439.50238    
     35000  -8415.5625     -8415.5625     -8496.0167     -8496.0167      311.3658       311.3658       23728.076      23728.076      956.05157      956.05157    
Loop time of 59.1737 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.460 ns/day, 16.437 hours/ns, 16.899 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    | 59.092     | 59.092     | 59.092     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015003   | 0.015003   | 0.015003   |   0.0 |  0.03
Output  | 5.3612e-05 | 5.3612e-05 | 5.3612e-05 |   0.0 |  0.00
Modify  | 0.06167    | 0.06167    | 0.06167    |   0.0 |  0.10
Other   |            | 0.005453   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190776 ave      190776 max      190776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190776
Ave neighs/atom = 95.388
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 = 313.302986097072, Press = 1.54230398643204
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -8415.5625     -8415.5625     -8496.0167     -8496.0167      311.3658       311.3658       23728.076      23728.076      956.05157      956.05157    
     36000  -8411.5713     -8411.5713     -8493.2049     -8493.2049      315.93052      315.93052      23714.09       23714.09       2775.2932      2775.2932    
Loop time of 59.2153 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.459 ns/day, 16.449 hours/ns, 16.888 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    | 59.133     | 59.133     | 59.133     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015174   | 0.015174   | 0.015174   |   0.0 |  0.03
Output  | 4.0806e-05 | 4.0806e-05 | 4.0806e-05 |   0.0 |  0.00
Modify  | 0.061662   | 0.061662   | 0.061662   |   0.0 |  0.10
Other   |            | 0.005489   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       191232 ave      191232 max      191232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191232
Ave neighs/atom = 95.616
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 = 313.343694173853, Press = 0.700511265611472
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -8411.5713     -8411.5713     -8493.2049     -8493.2049      315.93052      315.93052      23714.09       23714.09       2775.2932      2775.2932    
     37000  -8416.3833     -8416.3833     -8497.244      -8497.244       312.9392       312.9392       23714.81       23714.81       1820.3887      1820.3887    
Loop time of 59.1702 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.460 ns/day, 16.436 hours/ns, 16.900 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    | 59.088     | 59.088     | 59.088     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015083   | 0.015083   | 0.015083   |   0.0 |  0.03
Output  | 3.2973e-05 | 3.2973e-05 | 3.2973e-05 |   0.0 |  0.00
Modify  | 0.061609   | 0.061609   | 0.061609   |   0.0 |  0.10
Other   |            | 0.005459   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       191370 ave      191370 max      191370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191370
Ave neighs/atom = 95.685
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 = 313.346987573218, Press = -0.725619575062816
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -8416.3833     -8416.3833     -8497.244      -8497.244       312.9392       312.9392       23714.81       23714.81       1820.3887      1820.3887    
     38000  -8412.5336     -8412.5336     -8494.0273     -8494.0273      315.38901      315.38901      23748.547      23748.547     -0.87049338    -0.87049338   
Loop time of 59.1897 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.460 ns/day, 16.442 hours/ns, 16.895 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    | 59.107     | 59.107     | 59.107     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015039   | 0.015039   | 0.015039   |   0.0 |  0.03
Output  | 5.4302e-05 | 5.4302e-05 | 5.4302e-05 |   0.0 |  0.00
Modify  | 0.061689   | 0.061689   | 0.061689   |   0.0 |  0.10
Other   |            | 0.005476   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       191544 ave      191544 max      191544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191544
Ave neighs/atom = 95.772
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 = 313.393597022371, Press = -1.29190060322195
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -8412.5336     -8412.5336     -8494.0273     -8494.0273      315.38901      315.38901      23748.547      23748.547     -0.87049338    -0.87049338   
     39000  -8417.6148     -8417.6148     -8496.5363     -8496.5363      305.43433      305.43433      23757.59       23757.59      -1181.5083     -1181.5083    
Loop time of 59.1295 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.461 ns/day, 16.425 hours/ns, 16.912 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    | 59.047     | 59.047     | 59.047     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01506    | 0.01506    | 0.01506    |   0.0 |  0.03
Output  | 3.4865e-05 | 3.4865e-05 | 3.4865e-05 |   0.0 |  0.00
Modify  | 0.06157    | 0.06157    | 0.06157    |   0.0 |  0.10
Other   |            | 0.005468   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190574 ave      190574 max      190574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190574
Ave neighs/atom = 95.287
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 = 313.359984205825, Press = 0.015630795520942
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -8417.6148     -8417.6148     -8496.5363     -8496.5363      305.43433      305.43433      23757.59       23757.59      -1181.5083     -1181.5083    
     40000  -8413.9578     -8413.9578     -8494.9843     -8494.9843      313.58076      313.58076      23753.829      23753.829     -402.90766     -402.90766    
Loop time of 59.1726 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.460 ns/day, 16.437 hours/ns, 16.900 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    | 59.09      | 59.09      | 59.09      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015096   | 0.015096   | 0.015096   |   0.0 |  0.03
Output  | 3.685e-05  | 3.685e-05  | 3.685e-05  |   0.0 |  0.00
Modify  | 0.061659   | 0.061659   | 0.061659   |   0.0 |  0.10
Other   |            | 0.00547    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190300 ave      190300 max      190300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190300
Ave neighs/atom = 95.15
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 = 313.290356343266, Press = 1.19248136872086
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -8413.9578     -8413.9578     -8494.9843     -8494.9843      313.58076      313.58076      23753.829      23753.829     -402.90766     -402.90766    
     41000  -8413.9403     -8413.9403     -8495.1747     -8495.1747      314.38555      314.38555      23755.56       23755.56      -519.5862      -519.5862     
Loop time of 59.1719 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.460 ns/day, 16.437 hours/ns, 16.900 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    | 59.09      | 59.09      | 59.09      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015134   | 0.015134   | 0.015134   |   0.0 |  0.03
Output  | 4.9554e-05 | 4.9554e-05 | 4.9554e-05 |   0.0 |  0.00
Modify  | 0.061656   | 0.061656   | 0.061656   |   0.0 |  0.10
Other   |            | 0.005472   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190330 ave      190330 max      190330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190330
Ave neighs/atom = 95.165
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 = 313.240983326895, Press = 1.18406890521655
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -8413.9403     -8413.9403     -8495.1747     -8495.1747      314.38555      314.38555      23755.56       23755.56      -519.5862      -519.5862     
     42000  -8417.034      -8417.034      -8497.2008     -8497.2008      310.25373      310.25373      23752.256      23752.256     -780.38162     -780.38162    
Loop time of 59.2068 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.459 ns/day, 16.446 hours/ns, 16.890 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    | 59.124     | 59.124     | 59.124     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015076   | 0.015076   | 0.015076   |   0.0 |  0.03
Output  | 5.6366e-05 | 5.6366e-05 | 5.6366e-05 |   0.0 |  0.00
Modify  | 0.061727   | 0.061727   | 0.061727   |   0.0 |  0.10
Other   |            | 0.005491   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190536 ave      190536 max      190536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190536
Ave neighs/atom = 95.268
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 = 313.17370364489, Press = 1.4037993425467
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -8417.034      -8417.034      -8497.2008     -8497.2008      310.25373      310.25373      23752.256      23752.256     -780.38162     -780.38162    
     43000  -8415.2257     -8415.2257     -8495.8184     -8495.8184      311.90192      311.90192      23752.455      23752.455     -672.48864     -672.48864    
Loop time of 59.0429 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.463 ns/day, 16.401 hours/ns, 16.937 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    | 58.961     | 58.961     | 58.961     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014993   | 0.014993   | 0.014993   |   0.0 |  0.03
Output  | 6.0624e-05 | 6.0624e-05 | 6.0624e-05 |   0.0 |  0.00
Modify  | 0.061657   | 0.061657   | 0.061657   |   0.0 |  0.10
Other   |            | 0.005461   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190600 ave      190600 max      190600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190600
Ave neighs/atom = 95.3
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 = 313.150763755562, Press = 2.2153793102934
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -8415.2257     -8415.2257     -8495.8184     -8495.8184      311.90192      311.90192      23752.455      23752.455     -672.48864     -672.48864    
     44000  -8415.3725     -8415.3725     -8495.9898     -8495.9898      311.99702      311.99702      23732.984      23732.984      635.33402      635.33402    
Loop time of 59.1066 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.462 ns/day, 16.419 hours/ns, 16.919 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    | 59.024     | 59.024     | 59.024     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015013   | 0.015013   | 0.015013   |   0.0 |  0.03
Output  | 5.8741e-05 | 5.8741e-05 | 5.8741e-05 |   0.0 |  0.00
Modify  | 0.061711   | 0.061711   | 0.061711   |   0.0 |  0.10
Other   |            | 0.005473   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190464 ave      190464 max      190464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190464
Ave neighs/atom = 95.232
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 = 313.070648594536, Press = 2.65011873298643
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -8415.3725     -8415.3725     -8495.9898     -8495.9898      311.99702      311.99702      23732.984      23732.984      635.33402      635.33402    
     45000  -8415.6179     -8415.6179     -8494.0006     -8494.0006      303.34915      303.34915      23709.18       23709.18       2692.5142      2692.5142    
Loop time of 59.2242 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.459 ns/day, 16.451 hours/ns, 16.885 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    | 59.142     | 59.142     | 59.142     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015119   | 0.015119   | 0.015119   |   0.0 |  0.03
Output  | 7.6845e-05 | 7.6845e-05 | 7.6845e-05 |   0.0 |  0.00
Modify  | 0.061681   | 0.061681   | 0.061681   |   0.0 |  0.10
Other   |            | 0.005449   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       190898 ave      190898 max      190898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 190898
Ave neighs/atom = 95.449
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 = 313.061657826176, Press = 2.23278003053722
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -8415.6179     -8415.6179     -8494.0006     -8494.0006      303.34915      303.34915      23709.18       23709.18       2692.5142      2692.5142    
     46000  -8411.7638     -8411.7638     -8494.9023     -8494.9023      321.75466      321.75466      23713.689      23713.689      2253.7546      2253.7546    
Loop time of 59.2557 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.458 ns/day, 16.460 hours/ns, 16.876 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    | 59.174     | 59.174     | 59.174     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015095   | 0.015095   | 0.015095   |   0.0 |  0.03
Output  | 3.3663e-05 | 3.3663e-05 | 3.3663e-05 |   0.0 |  0.00
Modify  | 0.061604   | 0.061604   | 0.061604   |   0.0 |  0.10
Other   |            | 0.005447   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       191304 ave      191304 max      191304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191304
Ave neighs/atom = 95.652
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 = 313.040666595054, Press = 1.05418036152881
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     46000  -8411.7638     -8411.7638     -8494.9023     -8494.9023      321.75466      321.75466      23713.689      23713.689      2253.7546      2253.7546    
     47000  -8416.1619     -8416.1619     -8496.6461     -8496.6461      311.48239      311.48239      23723.649      23723.649      1184.9703      1184.9703    
Loop time of 59.1186 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.461 ns/day, 16.422 hours/ns, 16.915 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    | 59.036     | 59.036     | 59.036     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015076   | 0.015076   | 0.015076   |   0.0 |  0.03
Output  | 5.0165e-05 | 5.0165e-05 | 5.0165e-05 |   0.0 |  0.00
Modify  | 0.061684   | 0.061684   | 0.061684   |   0.0 |  0.10
Other   |            | 0.005473   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       191344 ave      191344 max      191344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191344
Ave neighs/atom = 95.672
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 = 313.083226278681, Press = 0.670486701023838
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.4
  ghost atom cutoff = 6.4
  binsize = 3.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     47000  -8416.1619     -8416.1619     -8496.6461     -8496.6461      311.48239      311.48239      23723.649      23723.649      1184.9703      1184.9703    
     48000  -8415.1442     -8415.1442     -8497.0561     -8497.0561      317.00766      317.00766      23739.313      23739.313     -35.983788     -35.983788    
Loop time of 59.156 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.461 ns/day, 16.432 hours/ns, 16.904 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    | 59.074     | 59.074     | 59.074     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015116   | 0.015116   | 0.015116   |   0.0 |  0.03
Output  | 3.3664e-05 | 3.3664e-05 | 3.3664e-05 |   0.0 |  0.00
Modify  | 0.061697   | 0.061697   | 0.061697   |   0.0 |  0.10
Other   |            | 0.005492   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       191260 ave      191260 max      191260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 191260
Ave neighs/atom = 95.63
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
23743.1835863377

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0