# 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 5.580486714839936*${_u_distance}
variable latticeconst_converted equal 5.580486714839936*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.58048671483994
Lattice spacing in x,y,z = 5.5804867 5.5804867 5.5804867
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (55.804867 55.804867 55.804867)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (55.804867 55.804867 55.804867)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 40.078*${_u_mass}
variable mass_converted equal 40.078*1

kim_interactions Ca

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

kim interactions Ca
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_JangSeolLee_2019_CaZnMg__MO_708495328010_002
pair_coeff * * Ca
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 40.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 173786.579609503    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173786.579609503/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 173786.579609503/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 173786.579609503/(1*1*${_u_distance})
variable      V0_metal equal 173786.579609503/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 173786.579609503*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 173786.579609503 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_708495328010_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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -7187.791      -7187.791      -7360          -7360           333.15         333.15         173786.58      173786.58      1058.4204      1058.4204    
      1000  -7028.7305     -7028.7305     -7205.6838     -7205.6838      342.32816      342.32816      178735.84      178735.84     -374.75799     -374.75799    
Loop time of 198.006 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.436 ns/day, 55.002 hours/ns, 5.050 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.84     | 196.84     | 196.84     |   0.0 | 99.41
Neigh   | 0.31109    | 0.31109    | 0.31109    |   0.0 |  0.16
Comm    | 0.11295    | 0.11295    | 0.11295    |   0.0 |  0.06
Output  | 0.00030114 | 0.00030114 | 0.00030114 |   0.0 |  0.00
Modify  | 0.6529     | 0.6529     | 0.6529     |   0.0 |  0.33
Other   |            | 0.08876    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3818 ave        3818 max        3818 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:       194604 ave      194604 max      194604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 194604
Ave neighs/atom = 48.651
Neighbor list builds = 9
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -7028.7305     -7028.7305     -7205.6838     -7205.6838      342.32816      342.32816      178735.84      178735.84     -374.75799     -374.75799    
      2000  -7031.4309     -7031.4309     -7199.6964     -7199.6964      325.52104      325.52104      178262.26      178262.26      114.35475      114.35475    
Loop time of 195.637 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.442 ns/day, 54.344 hours/ns, 5.112 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.49     | 194.49     | 194.49     |   0.0 | 99.41
Neigh   | 0.30731    | 0.30731    | 0.30731    |   0.0 |  0.16
Comm    | 0.11046    | 0.11046    | 0.11046    |   0.0 |  0.06
Output  | 0.00026732 | 0.00026732 | 0.00026732 |   0.0 |  0.00
Modify  | 0.64213    | 0.64213    | 0.64213    |   0.0 |  0.33
Other   |            | 0.08766    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3820 ave        3820 max        3820 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:       195286 ave      195286 max      195286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195286
Ave neighs/atom = 48.8215
Neighbor list builds = 9
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -7031.4309     -7031.4309     -7199.6964     -7199.6964      325.52104      325.52104      178262.26      178262.26      114.35475      114.35475    
      3000  -7038.2988     -7038.2988     -7204.7164     -7204.7164      321.94613      321.94613      178202.33      178202.33      95.635871      95.635871    
Loop time of 195.67 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.442 ns/day, 54.353 hours/ns, 5.111 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.52     | 194.52     | 194.52     |   0.0 | 99.41
Neigh   | 0.30676    | 0.30676    | 0.30676    |   0.0 |  0.16
Comm    | 0.11011    | 0.11011    | 0.11011    |   0.0 |  0.06
Output  | 0.00023412 | 0.00023412 | 0.00023412 |   0.0 |  0.00
Modify  | 0.64309    | 0.64309    | 0.64309    |   0.0 |  0.33
Other   |            | 0.08793    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3820 ave        3820 max        3820 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:       195438 ave      195438 max      195438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195438
Ave neighs/atom = 48.8595
Neighbor list builds = 9
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -7038.2988     -7038.2988     -7204.7164     -7204.7164      321.94613      321.94613      178202.33      178202.33      95.635871      95.635871    
      4000  -7025.6077     -7025.6077     -7202.7864     -7202.7864      342.76422      342.76422      178469.74      178469.74     -59.21596      -59.21596     
Loop time of 196.017 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.441 ns/day, 54.449 hours/ns, 5.102 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.87     | 194.87     | 194.87     |   0.0 | 99.41
Neigh   | 0.30733    | 0.30733    | 0.30733    |   0.0 |  0.16
Comm    | 0.1102     | 0.1102     | 0.1102     |   0.0 |  0.06
Output  | 0.00023325 | 0.00023325 | 0.00023325 |   0.0 |  0.00
Modify  | 0.64511    | 0.64511    | 0.64511    |   0.0 |  0.33
Other   |            | 0.08902    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3824 ave        3824 max        3824 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:       195218 ave      195218 max      195218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195218
Ave neighs/atom = 48.8045
Neighbor list builds = 9
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -7025.6077     -7025.6077     -7202.7864     -7202.7864      342.76422      342.76422      178469.74      178469.74     -59.21596      -59.21596     
      5000  -7036.1796     -7036.1796     -7210.5369     -7210.5369      337.30601      337.30601      178097.12      178097.12      93.253223      93.253223    
Loop time of 195.809 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.441 ns/day, 54.391 hours/ns, 5.107 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.65     | 194.65     | 194.65     |   0.0 | 99.41
Neigh   | 0.30679    | 0.30679    | 0.30679    |   0.0 |  0.16
Comm    | 0.11025    | 0.11025    | 0.11025    |   0.0 |  0.06
Output  | 0.00019102 | 0.00019102 | 0.00019102 |   0.0 |  0.00
Modify  | 0.64851    | 0.64851    | 0.64851    |   0.0 |  0.33
Other   |            | 0.08878    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3813 ave        3813 max        3813 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:       195466 ave      195466 max      195466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195466
Ave neighs/atom = 48.8665
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.809550976981, Press = -69.6311010401874
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -7036.1796     -7036.1796     -7210.5369     -7210.5369      337.30601      337.30601      178097.12      178097.12      93.253223      93.253223    
      6000  -7028.2234     -7028.2234     -7205.2011     -7205.2011      342.37536      342.37536      178693.01      178693.01     -331.95941     -331.95941    
Loop time of 195.755 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.441 ns/day, 54.376 hours/ns, 5.108 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.54     | 194.54     | 194.54     |   0.0 | 99.38
Neigh   | 0.34108    | 0.34108    | 0.34108    |   0.0 |  0.17
Comm    | 0.11168    | 0.11168    | 0.11168    |   0.0 |  0.06
Output  | 0.00019334 | 0.00019334 | 0.00019334 |   0.0 |  0.00
Modify  | 0.67143    | 0.67143    | 0.67143    |   0.0 |  0.34
Other   |            | 0.08908    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3816 ave        3816 max        3816 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:       194792 ave      194792 max      194792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 194792
Ave neighs/atom = 48.698
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.13546456137, Press = 9.74218671807795
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -7028.2234     -7028.2234     -7205.2011     -7205.2011      342.37536      342.37536      178693.01      178693.01     -331.95941     -331.95941    
      7000  -7031.8786     -7031.8786     -7206.4371     -7206.4371      337.69521      337.69521      177849.56      177849.56      414.57641      414.57641    
Loop time of 195.91 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.441 ns/day, 54.419 hours/ns, 5.104 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.7      | 194.7      | 194.7      |   0.0 | 99.38
Neigh   | 0.34119    | 0.34119    | 0.34119    |   0.0 |  0.17
Comm    | 0.112      | 0.112      | 0.112      |   0.0 |  0.06
Output  | 0.00019015 | 0.00019015 | 0.00019015 |   0.0 |  0.00
Modify  | 0.67194    | 0.67194    | 0.67194    |   0.0 |  0.34
Other   |            | 0.08752    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3817 ave        3817 max        3817 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:       195566 ave      195566 max      195566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195566
Ave neighs/atom = 48.8915
Neighbor list builds = 10
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 = 332.816655138088, Press = -2.60345304892943
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -7031.8786     -7031.8786     -7206.4371     -7206.4371      337.69521      337.69521      177849.56      177849.56      414.57641      414.57641    
      8000  -7031.0166     -7031.0166     -7201.8595     -7201.8595      330.50725      330.50725      178581.67      178581.67     -252.1631      -252.1631     
Loop time of 196.164 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.490 hours/ns, 5.098 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.95     | 194.95     | 194.95     |   0.0 | 99.38
Neigh   | 0.34086    | 0.34086    | 0.34086    |   0.0 |  0.17
Comm    | 0.11121    | 0.11121    | 0.11121    |   0.0 |  0.06
Output  | 0.00019113 | 0.00019113 | 0.00019113 |   0.0 |  0.00
Modify  | 0.67032    | 0.67032    | 0.67032    |   0.0 |  0.34
Other   |            | 0.0885     |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3815 ave        3815 max        3815 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:       195238 ave      195238 max      195238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195238
Ave neighs/atom = 48.8095
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.155022980794, Press = 1.49563085418385
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -7031.0166     -7031.0166     -7201.8595     -7201.8595      330.50725      330.50725      178581.67      178581.67     -252.1631      -252.1631     
      9000  -7035.3788     -7035.3788     -7205.7774     -7205.7774      329.64755      329.64755      178001.51      178001.51      237.93503      237.93503    
Loop time of 195.893 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.441 ns/day, 54.415 hours/ns, 5.105 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.72     | 194.72     | 194.72     |   0.0 | 99.40
Neigh   | 0.30653    | 0.30653    | 0.30653    |   0.0 |  0.16
Comm    | 0.11051    | 0.11051    | 0.11051    |   0.0 |  0.06
Output  | 0.00023227 | 0.00023227 | 0.00023227 |   0.0 |  0.00
Modify  | 0.67016    | 0.67016    | 0.67016    |   0.0 |  0.34
Other   |            | 0.08888    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3814 ave        3814 max        3814 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:       195298 ave      195298 max      195298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195298
Ave neighs/atom = 48.8245
Neighbor list builds = 9
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 = 332.645504773411, Press = 0.965398931285617
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -7035.3788     -7035.3788     -7205.7774     -7205.7774      329.64755      329.64755      178001.51      178001.51      237.93503      237.93503    
     10000  -7038.8093     -7038.8093     -7207.5587     -7207.5587      326.45709      326.45709      178324.17      178324.17     -90.520105     -90.520105    
Loop time of 228.155 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.379 ns/day, 63.376 hours/ns, 4.383 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 226.76     | 226.76     | 226.76     |   0.0 | 99.39
Neigh   | 0.33212    | 0.33212    | 0.33212    |   0.0 |  0.15
Comm    | 0.12453    | 0.12453    | 0.12453    |   0.0 |  0.05
Output  | 0.00019066 | 0.00019066 | 0.00019066 |   0.0 |  0.00
Modify  | 0.83676    | 0.83676    | 0.83676    |   0.0 |  0.37
Other   |            | 0.09917    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3818 ave        3818 max        3818 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:       195686 ave      195686 max      195686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195686
Ave neighs/atom = 48.9215
Neighbor list builds = 9
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 = 332.534075998095, Press = 0.654652841684128
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -7038.8093     -7038.8093     -7207.5587     -7207.5587      326.45709      326.45709      178324.17      178324.17     -90.520105     -90.520105    
     11000  -7031.645      -7031.645      -7202.8671     -7202.8671      331.24075      331.24075      178202.49      178202.49      120.92021      120.92021    
Loop time of 228.425 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.378 ns/day, 63.451 hours/ns, 4.378 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 226.99     | 226.99     | 226.99     |   0.0 | 99.37
Neigh   | 0.36836    | 0.36836    | 0.36836    |   0.0 |  0.16
Comm    | 0.12566    | 0.12566    | 0.12566    |   0.0 |  0.06
Output  | 0.00019411 | 0.00019411 | 0.00019411 |   0.0 |  0.00
Modify  | 0.83907    | 0.83907    | 0.83907    |   0.0 |  0.37
Other   |            | 0.09892    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3821 ave        3821 max        3821 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:       195472 ave      195472 max      195472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195472
Ave neighs/atom = 48.868
Neighbor list builds = 10
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 = 332.461945067229, Press = 1.30145884235213
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -7031.645      -7031.645      -7202.8671     -7202.8671      331.24075      331.24075      178202.49      178202.49      120.92021      120.92021    
     12000  -7035.3114     -7035.3114     -7206.9462     -7206.9462      332.03918      332.03918      178481.49      178481.49     -205.66065     -205.66065    
Loop time of 198.858 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.434 ns/day, 55.238 hours/ns, 5.029 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 197.64     | 197.64     | 197.64     |   0.0 | 99.39
Neigh   | 0.34191    | 0.34191    | 0.34191    |   0.0 |  0.17
Comm    | 0.11322    | 0.11322    | 0.11322    |   0.0 |  0.06
Output  | 0.00019227 | 0.00019227 | 0.00019227 |   0.0 |  0.00
Modify  | 0.68028    | 0.68028    | 0.68028    |   0.0 |  0.34
Other   |            | 0.08725    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3815 ave        3815 max        3815 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:       195076 ave      195076 max      195076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195076
Ave neighs/atom = 48.769
Neighbor list builds = 10
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 = 332.221913072581, Press = -0.367874659310874
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -7035.3114     -7035.3114     -7206.9462     -7206.9462      332.03918      332.03918      178481.49      178481.49     -205.66065     -205.66065    
     13000  -7034.0876     -7034.0876     -7205.9062     -7205.9062      332.39476      332.39476      178022.67      178022.67      276.1822       276.1822     
Loop time of 196.604 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.612 hours/ns, 5.086 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.39     | 195.39     | 195.39     |   0.0 | 99.38
Neigh   | 0.34195    | 0.34195    | 0.34195    |   0.0 |  0.17
Comm    | 0.11186    | 0.11186    | 0.11186    |   0.0 |  0.06
Output  | 0.00019329 | 0.00019329 | 0.00019329 |   0.0 |  0.00
Modify  | 0.67059    | 0.67059    | 0.67059    |   0.0 |  0.34
Other   |            | 0.08617    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3819 ave        3819 max        3819 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:       195834 ave      195834 max      195834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195834
Ave neighs/atom = 48.9585
Neighbor list builds = 10
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 = 332.358489286608, Press = 1.7586699785959
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -7034.0876     -7034.0876     -7205.9062     -7205.9062      332.39476      332.39476      178022.67      178022.67      276.1822       276.1822     
     14000  -7029.674      -7029.674      -7203.8056     -7203.8056      336.86946      336.86946      178511.17      178511.17     -178.38029     -178.38029    
Loop time of 196.777 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.660 hours/ns, 5.082 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.57     | 195.57     | 195.57     |   0.0 | 99.39
Neigh   | 0.34195    | 0.34195    | 0.34195    |   0.0 |  0.17
Comm    | 0.11156    | 0.11156    | 0.11156    |   0.0 |  0.06
Output  | 0.00053297 | 0.00053297 | 0.00053297 |   0.0 |  0.00
Modify  | 0.6674     | 0.6674     | 0.6674     |   0.0 |  0.34
Other   |            | 0.08687    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3818 ave        3818 max        3818 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:       194740 ave      194740 max      194740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 194740
Ave neighs/atom = 48.685
Neighbor list builds = 10
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 = 332.403016263597, Press = -1.97571631206882
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -7029.674      -7029.674      -7203.8056     -7203.8056      336.86946      336.86946      178511.17      178511.17     -178.38029     -178.38029    
     15000  -7034.2763     -7034.2763     -7205.7294     -7205.7294      331.6878       331.6878       178291.03      178291.03     -0.70983602    -0.70983602   
Loop time of 196.611 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.439 ns/day, 54.614 hours/ns, 5.086 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.44     | 195.44     | 195.44     |   0.0 | 99.40
Neigh   | 0.30778    | 0.30778    | 0.30778    |   0.0 |  0.16
Comm    | 0.11104    | 0.11104    | 0.11104    |   0.0 |  0.06
Output  | 0.00019063 | 0.00019063 | 0.00019063 |   0.0 |  0.00
Modify  | 0.66627    | 0.66627    | 0.66627    |   0.0 |  0.34
Other   |            | 0.08703    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3819 ave        3819 max        3819 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:       195704 ave      195704 max      195704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195704
Ave neighs/atom = 48.926
Neighbor list builds = 9
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 = 332.307251490051, Press = 1.50647197486869
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -7034.2763     -7034.2763     -7205.7294     -7205.7294      331.6878       331.6878       178291.03      178291.03     -0.70983602    -0.70983602   
     16000  -7032.214      -7032.214      -7204.8689     -7204.8689      334.01279      334.01279      178290.89      178290.89      5.0952641      5.0952641    
Loop time of 196.499 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.440 ns/day, 54.583 hours/ns, 5.089 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.33     | 195.33     | 195.33     |   0.0 | 99.40
Neigh   | 0.30728    | 0.30728    | 0.30728    |   0.0 |  0.16
Comm    | 0.11004    | 0.11004    | 0.11004    |   0.0 |  0.06
Output  | 0.00019487 | 0.00019487 | 0.00019487 |   0.0 |  0.00
Modify  | 0.6685     | 0.6685     | 0.6685     |   0.0 |  0.34
Other   |            | 0.08667    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3820 ave        3820 max        3820 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:       194740 ave      194740 max      194740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 194740
Ave neighs/atom = 48.685
Neighbor list builds = 9
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 = 332.29738593087, Press = -0.47404265793409
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -7032.214      -7032.214      -7204.8689     -7204.8689      334.01279      334.01279      178290.89      178290.89      5.0952641      5.0952641    
     17000  -7032.0404     -7032.0404     -7203.0357     -7203.0357      330.80191      330.80191      178404         178404        -74.570233     -74.570233    
Loop time of 207.462 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.416 ns/day, 57.628 hours/ns, 4.820 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 206.18     | 206.18     | 206.18     |   0.0 | 99.38
Neigh   | 0.34928    | 0.34928    | 0.34928    |   0.0 |  0.17
Comm    | 0.11485    | 0.11485    | 0.11485    |   0.0 |  0.06
Output  | 0.00029815 | 0.00029815 | 0.00029815 |   0.0 |  0.00
Modify  | 0.72571    | 0.72571    | 0.72571    |   0.0 |  0.35
Other   |            | 0.09132    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3816 ave        3816 max        3816 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:       195320 ave      195320 max      195320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195320
Ave neighs/atom = 48.83
Neighbor list builds = 10
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 = 332.420868076779, Press = 0.704891605838408
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -7032.0404     -7032.0404     -7203.0357     -7203.0357      330.80191      330.80191      178404         178404        -74.570233     -74.570233    
     18000  -7024.1856     -7024.1856     -7199.7566     -7199.7566      339.65416      339.65416      178489.85      178489.85     -67.21659      -67.21659     
Loop time of 228.379 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.378 ns/day, 63.439 hours/ns, 4.379 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 226.94     | 226.94     | 226.94     |   0.0 | 99.37
Neigh   | 0.36805    | 0.36805    | 0.36805    |   0.0 |  0.16
Comm    | 0.12629    | 0.12629    | 0.12629    |   0.0 |  0.06
Output  | 0.00019397 | 0.00019397 | 0.00019397 |   0.0 |  0.00
Modify  | 0.84197    | 0.84197    | 0.84197    |   0.0 |  0.37
Other   |            | 0.1003     |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3817 ave        3817 max        3817 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:       194846 ave      194846 max      194846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 194846
Ave neighs/atom = 48.7115
Neighbor list builds = 10
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 = 332.513166199979, Press = -0.379462033205319
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -7024.1856     -7024.1856     -7199.7566     -7199.7566      339.65416      339.65416      178489.85      178489.85     -67.21659      -67.21659     
     19000  -7032.3867     -7032.3867     -7203.038      -7203.038       330.13646      330.13646      178227         178227         111.14408      111.14408    
Loop time of 228.259 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.379 ns/day, 63.405 hours/ns, 4.381 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 226.83     | 226.83     | 226.83     |   0.0 | 99.37
Neigh   | 0.36852    | 0.36852    | 0.36852    |   0.0 |  0.16
Comm    | 0.12545    | 0.12545    | 0.12545    |   0.0 |  0.05
Output  | 0.00023409 | 0.00023409 | 0.00023409 |   0.0 |  0.00
Modify  | 0.8396     | 0.8396     | 0.8396     |   0.0 |  0.37
Other   |            | 0.09983    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3814 ave        3814 max        3814 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:       195584 ave      195584 max      195584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195584
Ave neighs/atom = 48.896
Neighbor list builds = 10
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 = 332.615039832809, Press = 0.296115009109022
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -7032.3867     -7032.3867     -7203.038      -7203.038       330.13646      330.13646      178227         178227         111.14408      111.14408    
     20000  -7028.8824     -7028.8824     -7202.6481     -7202.6481      336.16141      336.16141      178403.4       178403.4      -44.267043     -44.267043    
Loop time of 225.157 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.384 ns/day, 62.544 hours/ns, 4.441 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 223.78     | 223.78     | 223.78     |   0.0 | 99.39
Neigh   | 0.33139    | 0.33139    | 0.33139    |   0.0 |  0.15
Comm    | 0.12345    | 0.12345    | 0.12345    |   0.0 |  0.05
Output  | 0.0001924  | 0.0001924  | 0.0001924  |   0.0 |  0.00
Modify  | 0.82066    | 0.82066    | 0.82066    |   0.0 |  0.36
Other   |            | 0.09786    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3816 ave        3816 max        3816 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:       195024 ave      195024 max      195024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195024
Ave neighs/atom = 48.756
Neighbor list builds = 9
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 = 332.568520604088, Press = -0.338092423767266
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -7028.8824     -7028.8824     -7202.6481     -7202.6481      336.16141      336.16141      178403.4       178403.4      -44.267043     -44.267043    
     21000  -7032.262      -7032.262      -7203.0181     -7203.0181      330.3394       330.3394       178340.68      178340.68     -10.304893     -10.304893    
Loop time of 229.307 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.377 ns/day, 63.696 hours/ns, 4.361 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    | 227.91     | 227.91     | 227.91     |   0.0 | 99.39
Neigh   | 0.33129    | 0.33129    | 0.33129    |   0.0 |  0.14
Comm    | 0.12493    | 0.12493    | 0.12493    |   0.0 |  0.05
Output  | 0.00024696 | 0.00024696 | 0.00024696 |   0.0 |  0.00
Modify  | 0.83777    | 0.83777    | 0.83777    |   0.0 |  0.37
Other   |            | 0.1        |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3820 ave        3820 max        3820 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:       195258 ave      195258 max      195258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195258
Ave neighs/atom = 48.8145
Neighbor list builds = 9
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 = 332.732689404782, Press = 0.190825393082134
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -7032.262      -7032.262      -7203.0181     -7203.0181      330.3394       330.3394       178340.68      178340.68     -10.304893     -10.304893    
     22000  -7032.6628     -7032.6628     -7204.0381     -7204.0381      331.53721      331.53721      178168.02      178168.02      126.78508      126.78508    
Loop time of 221.907 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.389 ns/day, 61.641 hours/ns, 4.506 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 220.56     | 220.56     | 220.56     |   0.0 | 99.39
Neigh   | 0.32427    | 0.32427    | 0.32427    |   0.0 |  0.15
Comm    | 0.12159    | 0.12159    | 0.12159    |   0.0 |  0.05
Output  | 0.0001931  | 0.0001931  | 0.0001931  |   0.0 |  0.00
Modify  | 0.80437    | 0.80437    | 0.80437    |   0.0 |  0.36
Other   |            | 0.09745    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3814 ave        3814 max        3814 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:       195000 ave      195000 max      195000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195000
Ave neighs/atom = 48.75
Neighbor list builds = 9
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 = 332.818194864945, Press = 0.00350079818968222
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -7032.6628     -7032.6628     -7204.0381     -7204.0381      331.53721      331.53721      178168.02      178168.02      126.78508      126.78508    
     23000  -7030.5417     -7030.5417     -7200.95       -7200.95        329.66649      329.66649      178446.99      178446.99     -99.957529     -99.957529    
Loop time of 229.368 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.377 ns/day, 63.713 hours/ns, 4.360 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    | 227.93     | 227.93     | 227.93     |   0.0 | 99.37
Neigh   | 0.37083    | 0.37083    | 0.37083    |   0.0 |  0.16
Comm    | 0.12601    | 0.12601    | 0.12601    |   0.0 |  0.05
Output  | 0.00024754 | 0.00024754 | 0.00024754 |   0.0 |  0.00
Modify  | 0.84062    | 0.84062    | 0.84062    |   0.0 |  0.37
Other   |            | 0.1003     |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3818 ave        3818 max        3818 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:       194962 ave      194962 max      194962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 194962
Ave neighs/atom = 48.7405
Neighbor list builds = 10
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 = 332.814777948812, Press = -0.0393221962778141
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -7030.5417     -7030.5417     -7200.95       -7200.95        329.66649      329.66649      178446.99      178446.99     -99.957529     -99.957529    
     24000  -7033.5025     -7033.5025     -7203.5769     -7203.5769      329.02051      329.02051      178078.19      178078.19      231.40135      231.40135    
Loop time of 229.405 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.377 ns/day, 63.724 hours/ns, 4.359 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    | 228.01     | 228.01     | 228.01     |   0.0 | 99.39
Neigh   | 0.33462    | 0.33462    | 0.33462    |   0.0 |  0.15
Comm    | 0.1255     | 0.1255     | 0.1255     |   0.0 |  0.05
Output  | 0.00019126 | 0.00019126 | 0.00019126 |   0.0 |  0.00
Modify  | 0.83895    | 0.83895    | 0.83895    |   0.0 |  0.37
Other   |            | 0.1002     |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3822 ave        3822 max        3822 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:       195384 ave      195384 max      195384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195384
Ave neighs/atom = 48.846
Neighbor list builds = 9
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 = 332.743431628004, Press = 0.858829131931671
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -7033.5025     -7033.5025     -7203.5769     -7203.5769      329.02051      329.02051      178078.19      178078.19      231.40135      231.40135    
     25000  -7032.0962     -7032.0962     -7202.6557     -7202.6557      329.95876      329.95876      178472.4       178472.4      -117.13011     -117.13011    
Loop time of 224.89 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.384 ns/day, 62.469 hours/ns, 4.447 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    | 223.52     | 223.52     | 223.52     |   0.0 | 99.39
Neigh   | 0.33096    | 0.33096    | 0.33096    |   0.0 |  0.15
Comm    | 0.12368    | 0.12368    | 0.12368    |   0.0 |  0.05
Output  | 0.00019437 | 0.00019437 | 0.00019437 |   0.0 |  0.00
Modify  | 0.81642    | 0.81642    | 0.81642    |   0.0 |  0.36
Other   |            | 0.09911    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3822 ave        3822 max        3822 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:       195084 ave      195084 max      195084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195084
Ave neighs/atom = 48.771
Neighbor list builds = 9
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 = 332.870381421469, Press = -0.581108154825385
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -7032.0962     -7032.0962     -7202.6557     -7202.6557      329.95876      329.95876      178472.4       178472.4      -117.13011     -117.13011    
     26000  -7027.4912     -7027.4912     -7200.2971     -7200.2971      334.30487      334.30487      178328.12      178328.12      51.954708      51.954708    
Loop time of 228.275 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.378 ns/day, 63.410 hours/ns, 4.381 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 226.83     | 226.83     | 226.83     |   0.0 | 99.37
Neigh   | 0.36975    | 0.36975    | 0.36975    |   0.0 |  0.16
Comm    | 0.13008    | 0.13008    | 0.13008    |   0.0 |  0.06
Output  | 0.00019317 | 0.00019317 | 0.00019317 |   0.0 |  0.00
Modify  | 0.84393    | 0.84393    | 0.84393    |   0.0 |  0.37
Other   |            | 0.09994    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3816 ave        3816 max        3816 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:       195046 ave      195046 max      195046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195046
Ave neighs/atom = 48.7615
Neighbor list builds = 10
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 = 332.915188123483, Press = 0.631624076723267
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -7027.4912     -7027.4912     -7200.2971     -7200.2971      334.30487      334.30487      178328.12      178328.12      51.954708      51.954708    
     27000  -7033.3937     -7033.3937     -7205.3221     -7205.3221      332.60701      332.60701      178180.13      178180.13      111.96904      111.96904    
Loop time of 201.526 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.429 ns/day, 55.979 hours/ns, 4.962 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.27     | 200.27     | 200.27     |   0.0 | 99.38
Neigh   | 0.34595    | 0.34595    | 0.34595    |   0.0 |  0.17
Comm    | 0.11364    | 0.11364    | 0.11364    |   0.0 |  0.06
Output  | 0.00018959 | 0.00018959 | 0.00018959 |   0.0 |  0.00
Modify  | 0.70231    | 0.70231    | 0.70231    |   0.0 |  0.35
Other   |            | 0.0909     |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3813 ave        3813 max        3813 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:       195384 ave      195384 max      195384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195384
Ave neighs/atom = 48.846
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.00785626548, Press = -0.298581017148696
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -7033.3937     -7033.3937     -7205.3221     -7205.3221      332.60701      332.60701      178180.13      178180.13      111.96904      111.96904    
     28000  -7029.0393     -7029.0393     -7201.3968     -7201.3968      333.43727      333.43727      178772.36      178772.36     -400.84196     -400.84196    
Loop time of 195.235 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.443 ns/day, 54.232 hours/ns, 5.122 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 194.03     | 194.03     | 194.03     |   0.0 | 99.38
Neigh   | 0.34041    | 0.34041    | 0.34041    |   0.0 |  0.17
Comm    | 0.11033    | 0.11033    | 0.11033    |   0.0 |  0.06
Output  | 0.00019157 | 0.00019157 | 0.00019157 |   0.0 |  0.00
Modify  | 0.66815    | 0.66815    | 0.66815    |   0.0 |  0.34
Other   |            | 0.08917    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3817 ave        3817 max        3817 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:       195084 ave      195084 max      195084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195084
Ave neighs/atom = 48.771
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.056761422419, Press = 0.924957388041641
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -7029.0393     -7029.0393     -7201.3968     -7201.3968      333.43727      333.43727      178772.36      178772.36     -400.84196     -400.84196    
     29000  -7032.864      -7032.864      -7205.9186     -7205.9186      334.78583      334.78583      177945.29      177945.29      306.59586      306.59586    
Loop time of 195.143 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.443 ns/day, 54.206 hours/ns, 5.124 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.93     | 193.93     | 193.93     |   0.0 | 99.38
Neigh   | 0.34077    | 0.34077    | 0.34077    |   0.0 |  0.17
Comm    | 0.11018    | 0.11018    | 0.11018    |   0.0 |  0.06
Output  | 0.00019017 | 0.00019017 | 0.00019017 |   0.0 |  0.00
Modify  | 0.66919    | 0.66919    | 0.66919    |   0.0 |  0.34
Other   |            | 0.08924    |            |       |  0.05

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3820 ave        3820 max        3820 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:       195222 ave      195222 max      195222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195222
Ave neighs/atom = 48.8055
Neighbor list builds = 10
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.090334535324, Press = -0.387949291995675
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -7032.864      -7032.864      -7205.9186     -7205.9186      334.78583      334.78583      177945.29      177945.29      306.59586      306.59586    
     30000  -7035.4422     -7035.4422     -7206.3016     -7206.3016      330.53914      330.53914      178403.97      178403.97     -134.236       -134.236      
Loop time of 219.732 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.393 ns/day, 61.037 hours/ns, 4.551 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    | 218.4      | 218.4      | 218.4      |   0.0 | 99.39
Neigh   | 0.32809    | 0.32809    | 0.32809    |   0.0 |  0.15
Comm    | 0.12068    | 0.12068    | 0.12068    |   0.0 |  0.05
Output  | 0.00031504 | 0.00031504 | 0.00031504 |   0.0 |  0.00
Modify  | 0.78785    | 0.78785    | 0.78785    |   0.0 |  0.36
Other   |            | 0.09664    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3819 ave        3819 max        3819 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:       195450 ave      195450 max      195450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195450
Ave neighs/atom = 48.8625
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.096367684409, Press = 0.220099371704055
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.766 | 3.766 | 3.766 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -7035.4422     -7035.4422     -7206.3016     -7206.3016      330.53914      330.53914      178403.97      178403.97     -134.236       -134.236      
     31000  -7032.541      -7032.541      -7205.5329     -7205.5329      334.66455      334.66455      178124.47      178124.47      159.62399      159.62399    
Loop time of 229.181 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.377 ns/day, 63.661 hours/ns, 4.363 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    | 227.79     | 227.79     | 227.79     |   0.0 | 99.39
Neigh   | 0.33399    | 0.33399    | 0.33399    |   0.0 |  0.15
Comm    | 0.1251     | 0.1251     | 0.1251     |   0.0 |  0.05
Output  | 0.00024924 | 0.00024924 | 0.00024924 |   0.0 |  0.00
Modify  | 0.83595    | 0.83595    | 0.83595    |   0.0 |  0.36
Other   |            | 0.09999    |            |       |  0.04

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3818 ave        3818 max        3818 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:       195288 ave      195288 max      195288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 195288
Ave neighs/atom = 48.822
Neighbor list builds = 9
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
178320.471742486

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0