# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.1465589627623562*${_u_distance}
variable latticeconst_converted equal 3.1465589627623562*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.14655896276236
Lattice spacing in x,y,z = 3.146559 3.146559 3.146559
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.46559 31.46559 31.46559)
  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 (31.46559 31.46559 31.46559)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

kim_interactions Mo

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

kim interactions Mo
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_380272712420_002
pair_coeff * * Mo
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31153.5557782513    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5557782513/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5557782513/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31153.5557782513/(1*1*${_u_distance})
variable      V0_metal equal 31153.5557782513/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31153.5557782513*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31153.5557782513 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_380272712420_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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -13544.253     -13544.253     -13620         -13620          293.15         293.15         31153.556      31153.556      2597.0531      2597.0531    
      1000  -13466.535     -13466.535     -13550.29      -13550.29       324.14147      324.14147      31319.392      31319.392     -1457.4221     -1457.4221    
Loop time of 49.5691 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.743 ns/day, 13.769 hours/ns, 20.174 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.48      | 49.48      | 49.48      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020267   | 0.020267   | 0.020267   |   0.0 |  0.04
Output  | 0.00021063 | 0.00021063 | 0.00021063 |   0.0 |  0.00
Modify  | 0.060829   | 0.060829   | 0.060829   |   0.0 |  0.12
Other   |            | 0.007822   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 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:       272000 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13466.535     -13466.535     -13550.29      -13550.29       324.14147      324.14147      31319.392      31319.392     -1457.4221     -1457.4221    
      2000  -13465.242     -13465.242     -13540.836     -13540.836      292.55774      292.55774      31347.211      31347.211     -2273.3562     -2273.3562    
Loop time of 51.4373 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.680 ns/day, 14.288 hours/ns, 19.441 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    | 51.346     | 51.346     | 51.346     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020788   | 0.020788   | 0.020788   |   0.0 |  0.04
Output  | 4.4905e-05 | 4.4905e-05 | 4.4905e-05 |   0.0 |  0.00
Modify  | 0.060786   | 0.060786   | 0.060786   |   0.0 |  0.12
Other   |            | 0.009445   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5461 ave        5461 max        5461 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:       272078 ave      272078 max      272078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272078
Ave neighs/atom = 136.039
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13465.242     -13465.242     -13540.836     -13540.836      292.55774      292.55774      31347.211      31347.211     -2273.3562     -2273.3562    
      3000  -13468.503     -13468.503     -13541.907     -13541.907      284.08219      284.08219      31308.838      31308.838      336.66278      336.66278    
Loop time of 51.686 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.672 ns/day, 14.357 hours/ns, 19.348 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    | 51.593     | 51.593     | 51.593     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02116    | 0.02116    | 0.02116    |   0.0 |  0.04
Output  | 4.3552e-05 | 4.3552e-05 | 4.3552e-05 |   0.0 |  0.00
Modify  | 0.061133   | 0.061133   | 0.061133   |   0.0 |  0.12
Other   |            | 0.01017    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 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:       272076 ave      272076 max      272076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272076
Ave neighs/atom = 136.038
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13468.503     -13468.503     -13541.907     -13541.907      284.08219      284.08219      31308.838      31308.838      336.66278      336.66278    
      4000  -13464.3       -13464.3       -13542.541     -13542.541      302.80252      302.80252      31292.24       31292.24       1900.24        1900.24      
Loop time of 51.6291 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.673 ns/day, 14.341 hours/ns, 19.369 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    | 51.537     | 51.537     | 51.537     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021006   | 0.021006   | 0.021006   |   0.0 |  0.04
Output  | 3.728e-05  | 3.728e-05  | 3.728e-05  |   0.0 |  0.00
Modify  | 0.060897   | 0.060897   | 0.060897   |   0.0 |  0.12
Other   |            | 0.01013    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 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:       272074 ave      272074 max      272074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272074
Ave neighs/atom = 136.037
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13464.3       -13464.3       -13542.541     -13542.541      302.80252      302.80252      31292.24       31292.24       1900.24        1900.24      
      5000  -13468.787     -13468.787     -13541.849     -13541.849      282.7609       282.7609       31300.753      31300.753      803.05811      803.05811    
Loop time of 51.6973 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.671 ns/day, 14.360 hours/ns, 19.343 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    | 51.604     | 51.604     | 51.604     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021341   | 0.021341   | 0.021341   |   0.0 |  0.04
Output  | 2.9906e-05 | 2.9906e-05 | 2.9906e-05 |   0.0 |  0.00
Modify  | 0.061423   | 0.061423   | 0.061423   |   0.0 |  0.12
Other   |            | 0.01042    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5465 ave        5465 max        5465 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:       272082 ave      272082 max      272082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272082
Ave neighs/atom = 136.041
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.373430239413, Press = -222.933512768882
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13468.787     -13468.787     -13541.849     -13541.849      282.7609       282.7609       31300.753      31300.753      803.05811      803.05811    
      6000  -13464.873     -13464.873     -13543.819     -13543.819      305.52641      305.52641      31337.798      31337.798     -2248.6618     -2248.6618    
Loop time of 51.8646 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.666 ns/day, 14.407 hours/ns, 19.281 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    | 51.77      | 51.77      | 51.77      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0209     | 0.0209     | 0.0209     |   0.0 |  0.04
Output  | 2.9235e-05 | 2.9235e-05 | 2.9235e-05 |   0.0 |  0.00
Modify  | 0.063492   | 0.063492   | 0.063492   |   0.0 |  0.12
Other   |            | 0.009774   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5461 ave        5461 max        5461 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:       272100 ave      272100 max      272100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272100
Ave neighs/atom = 136.05
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.364163963208, Press = -18.6597752017447
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13464.873     -13464.873     -13543.819     -13543.819      305.52641      305.52641      31337.798      31337.798     -2248.6618     -2248.6618    
      7000  -13466.422     -13466.422     -13541.647     -13541.647      291.13015      291.13015      31324.479      31324.479     -892.42219     -892.42219    
Loop time of 51.8993 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.665 ns/day, 14.416 hours/ns, 19.268 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    | 51.804     | 51.804     | 51.804     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021235   | 0.021235   | 0.021235   |   0.0 |  0.04
Output  | 2.2412e-05 | 2.2412e-05 | 2.2412e-05 |   0.0 |  0.00
Modify  | 0.063727   | 0.063727   | 0.063727   |   0.0 |  0.12
Other   |            | 0.01032    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5458 ave        5458 max        5458 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:       272062 ave      272062 max      272062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272062
Ave neighs/atom = 136.031
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.736519681437, Press = 12.4196145408241
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13466.422     -13466.422     -13541.647     -13541.647      291.13015      291.13015      31324.479      31324.479     -892.42219     -892.42219    
      8000  -13466.433     -13466.433     -13542.271     -13542.271      293.49948      293.49948      31297.751      31297.751      1203.0097      1203.0097    
Loop time of 51.8295 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.667 ns/day, 14.397 hours/ns, 19.294 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    | 51.736     | 51.736     | 51.736     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020755   | 0.020755   | 0.020755   |   0.0 |  0.04
Output  | 3.4014e-05 | 3.4014e-05 | 3.4014e-05 |   0.0 |  0.00
Modify  | 0.063495   | 0.063495   | 0.063495   |   0.0 |  0.12
Other   |            | 0.009606   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 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:       272080 ave      272080 max      272080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272080
Ave neighs/atom = 136.04
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.920049702292, Press = 7.15571913666304
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13466.433     -13466.433     -13542.271     -13542.271      293.49948      293.49948      31297.751      31297.751      1203.0097      1203.0097    
      9000  -13465.356     -13465.356     -13538.496     -13538.496      283.06032      283.06032      31295.802      31295.802      1693.6283      1693.6283    
Loop time of 51.6975 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.671 ns/day, 14.360 hours/ns, 19.343 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    | 51.602     | 51.602     | 51.602     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021156   | 0.021156   | 0.021156   |   0.0 |  0.04
Output  | 3.5937e-05 | 3.5937e-05 | 3.5937e-05 |   0.0 |  0.00
Modify  | 0.063619   | 0.063619   | 0.063619   |   0.0 |  0.12
Other   |            | 0.01026    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 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:       272090 ave      272090 max      272090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272090
Ave neighs/atom = 136.045
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.914631431691, Press = -3.29318821309942
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13465.356     -13465.356     -13538.496     -13538.496      283.06032      283.06032      31295.802      31295.802      1693.6283      1693.6283    
     10000  -13468.603     -13468.603     -13543.332     -13543.332      289.20977      289.20977      31343.245      31343.245     -2797.7931     -2797.7931    
Loop time of 51.8285 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.667 ns/day, 14.397 hours/ns, 19.294 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    | 51.733     | 51.733     | 51.733     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021339   | 0.021339   | 0.021339   |   0.0 |  0.04
Output  | 3.0207e-05 | 3.0207e-05 | 3.0207e-05 |   0.0 |  0.00
Modify  | 0.063886   | 0.063886   | 0.063886   |   0.0 |  0.12
Other   |            | 0.01044    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5462 ave        5462 max        5462 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:       272136 ave      272136 max      272136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272136
Ave neighs/atom = 136.068
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.681803542925, Press = -10.5232595566363
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13468.603     -13468.603     -13543.332     -13543.332      289.20977      289.20977      31343.245      31343.245     -2797.7931     -2797.7931    
     11000  -13465.458     -13465.458     -13541.363     -13541.363      293.76279      293.76279      31342.192      31342.192     -2303.9058     -2303.9058    
Loop time of 51.594 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.675 ns/day, 14.332 hours/ns, 19.382 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    | 51.502     | 51.502     | 51.502     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020198   | 0.020198   | 0.020198   |   0.0 |  0.04
Output  | 3.0408e-05 | 3.0408e-05 | 3.0408e-05 |   0.0 |  0.00
Modify  | 0.062774   | 0.062774   | 0.062774   |   0.0 |  0.12
Other   |            | 0.008696   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5458 ave        5458 max        5458 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:       272060 ave      272060 max      272060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272060
Ave neighs/atom = 136.03
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.342583777037, Press = 7.35915721756447
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13465.458     -13465.458     -13541.363     -13541.363      293.76279      293.76279      31342.192      31342.192     -2303.9058     -2303.9058    
     12000  -13467.458     -13467.458     -13540.334     -13540.334      282.03764      282.03764      31288.303      31288.303      2197.2126      2197.2126    
Loop time of 51.8999 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.665 ns/day, 14.417 hours/ns, 19.268 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    | 51.804     | 51.804     | 51.804     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021448   | 0.021448   | 0.021448   |   0.0 |  0.04
Output  | 3.2782e-05 | 3.2782e-05 | 3.2782e-05 |   0.0 |  0.00
Modify  | 0.0641     | 0.0641     | 0.0641     |   0.0 |  0.12
Other   |            | 0.01053    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5461 ave        5461 max        5461 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:       272078 ave      272078 max      272078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272078
Ave neighs/atom = 136.039
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.341171019305, Press = 5.17730138929852
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13467.458     -13467.458     -13540.334     -13540.334      282.03764      282.03764      31288.303      31288.303      2197.2126      2197.2126    
     13000  -13462.034     -13462.034     -13539.784     -13539.784      300.90236      300.90236      31308.569      31308.569      859.9888       859.9888     
Loop time of 51.5514 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.676 ns/day, 14.320 hours/ns, 19.398 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    | 51.457     | 51.457     | 51.457     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021172   | 0.021172   | 0.021172   |   0.0 |  0.04
Output  | 3.2361e-05 | 3.2361e-05 | 3.2361e-05 |   0.0 |  0.00
Modify  | 0.063493   | 0.063493   | 0.063493   |   0.0 |  0.12
Other   |            | 0.009999   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5465 ave        5465 max        5465 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:       272146 ave      272146 max      272146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272146
Ave neighs/atom = 136.073
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.605329829013, Press = -0.150734588734368
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13462.034     -13462.034     -13539.784     -13539.784      300.90236      300.90236      31308.569      31308.569      859.9888       859.9888     
     14000  -13467.531     -13467.531     -13542.987     -13542.987      292.02095      292.02095      31310.888      31310.888     -88.361265     -88.361265    
Loop time of 51.6046 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.674 ns/day, 14.335 hours/ns, 19.378 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    | 51.51      | 51.51      | 51.51      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02116    | 0.02116    | 0.02116    |   0.0 |  0.04
Output  | 6.0073e-05 | 6.0073e-05 | 6.0073e-05 |   0.0 |  0.00
Modify  | 0.063373   | 0.063373   | 0.063373   |   0.0 |  0.12
Other   |            | 0.01037    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5463 ave        5463 max        5463 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:       272098 ave      272098 max      272098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272098
Ave neighs/atom = 136.049
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.746497277052, Press = 1.07330821262198
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13467.531     -13467.531     -13542.987     -13542.987      292.02095      292.02095      31310.888      31310.888     -88.361265     -88.361265    
     15000  -13467.506     -13467.506     -13543.07      -13543.07       292.43921      292.43921      31294.752      31294.752      1409.5495      1409.5495    
Loop time of 52.1326 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.657 ns/day, 14.481 hours/ns, 19.182 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    | 52.036     | 52.036     | 52.036     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021385   | 0.021385   | 0.021385   |   0.0 |  0.04
Output  | 3.4184e-05 | 3.4184e-05 | 3.4184e-05 |   0.0 |  0.00
Modify  | 0.064231   | 0.064231   | 0.064231   |   0.0 |  0.12
Other   |            | 0.01052    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5469 ave        5469 max        5469 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:       272110 ave      272110 max      272110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272110
Ave neighs/atom = 136.055
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.704016241606, Press = 1.46839671722509
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13467.506     -13467.506     -13543.07      -13543.07       292.43921      292.43921      31294.752      31294.752      1409.5495      1409.5495    
     16000  -13466.663     -13466.663     -13542.88      -13542.88       294.96527      294.96527      31293.367      31293.367      1541.773       1541.773     
Loop time of 52.2731 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.653 ns/day, 14.520 hours/ns, 19.130 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    | 52.177     | 52.177     | 52.177     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021467   | 0.021467   | 0.021467   |   0.0 |  0.04
Output  | 3.9635e-05 | 3.9635e-05 | 3.9635e-05 |   0.0 |  0.00
Modify  | 0.06434    | 0.06434    | 0.06434    |   0.0 |  0.12
Other   |            | 0.01046    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 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:       272100 ave      272100 max      272100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272100
Ave neighs/atom = 136.05
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.382577144073, Press = -3.79131126341077
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13466.663     -13466.663     -13542.88      -13542.88       294.96527      294.96527      31293.367      31293.367      1541.773       1541.773     
     17000  -13469.027     -13469.027     -13543.882     -13543.882      289.69681      289.69681      31343.085      31343.085     -2794.2548     -2794.2548    
Loop time of 51.8345 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.667 ns/day, 14.398 hours/ns, 19.292 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    | 51.739     | 51.739     | 51.739     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021139   | 0.021139   | 0.021139   |   0.0 |  0.04
Output  | 3.2111e-05 | 3.2111e-05 | 3.2111e-05 |   0.0 |  0.00
Modify  | 0.063744   | 0.063744   | 0.063744   |   0.0 |  0.12
Other   |            | 0.01016    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5461 ave        5461 max        5461 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:       272102 ave      272102 max      272102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272102
Ave neighs/atom = 136.051
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.313191408401, Press = -3.70305604293122
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13469.027     -13469.027     -13543.882     -13543.882      289.69681      289.69681      31343.085      31343.085     -2794.2548     -2794.2548    
     18000  -13465.129     -13465.129     -13541.013     -13541.013      293.67865      293.67865      31337.542      31337.542     -1962.5372     -1962.5372    
Loop time of 51.6724 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.672 ns/day, 14.353 hours/ns, 19.353 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    | 51.578     | 51.578     | 51.578     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020937   | 0.020937   | 0.020937   |   0.0 |  0.04
Output  | 3.1118e-05 | 3.1118e-05 | 3.1118e-05 |   0.0 |  0.00
Modify  | 0.063443   | 0.063443   | 0.063443   |   0.0 |  0.12
Other   |            | 0.01015    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5463 ave        5463 max        5463 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:       272080 ave      272080 max      272080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272080
Ave neighs/atom = 136.04
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.134011718161, Press = 3.66214731880038
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13465.129     -13465.129     -13541.013     -13541.013      293.67865      293.67865      31337.542      31337.542     -1962.5372     -1962.5372    
     19000  -13466.276     -13466.276     -13544.807     -13544.807      303.92504      303.92504      31297.066      31297.066      1063.2293      1063.2293    
Loop time of 51.6983 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.671 ns/day, 14.361 hours/ns, 19.343 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    | 51.603     | 51.603     | 51.603     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02118    | 0.02118    | 0.02118    |   0.0 |  0.04
Output  | 3.6769e-05 | 3.6769e-05 | 3.6769e-05 |   0.0 |  0.00
Modify  | 0.063564   | 0.063564   | 0.063564   |   0.0 |  0.12
Other   |            | 0.01043    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5466 ave        5466 max        5466 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:       272080 ave      272080 max      272080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272080
Ave neighs/atom = 136.04
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.984865074779, Press = 2.10216670739755
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -13466.276     -13466.276     -13544.807     -13544.807      303.92504      303.92504      31297.066      31297.066      1063.2293      1063.2293    
     20000  -13462.966     -13462.966     -13540.498     -13540.498      300.05846      300.05846      31307.223      31307.223      854.72007      854.72007    
Loop time of 52.0916 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.659 ns/day, 14.470 hours/ns, 19.197 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    | 51.998     | 51.998     | 51.998     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020798   | 0.020798   | 0.020798   |   0.0 |  0.04
Output  | 3.2491e-05 | 3.2491e-05 | 3.2491e-05 |   0.0 |  0.00
Modify  | 0.063586   | 0.063586   | 0.063586   |   0.0 |  0.12
Other   |            | 0.009324   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5463 ave        5463 max        5463 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:       272074 ave      272074 max      272074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272074
Ave neighs/atom = 136.037
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.951418043894, Press = -1.29675704661001
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -13462.966     -13462.966     -13540.498     -13540.498      300.05846      300.05846      31307.223      31307.223      854.72007      854.72007    
     21000  -13467.806     -13467.806     -13543.993     -13543.993      294.85132      294.85132      31353.175      31353.175     -3517.6041     -3517.6041    
Loop time of 52.3883 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.649 ns/day, 14.552 hours/ns, 19.088 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    | 52.29      | 52.29      | 52.29      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022009   | 0.022009   | 0.022009   |   0.0 |  0.04
Output  | 2.3685e-05 | 2.3685e-05 | 2.3685e-05 |   0.0 |  0.00
Modify  | 0.064867   | 0.064867   | 0.064867   |   0.0 |  0.12
Other   |            | 0.01121    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5459 ave        5459 max        5459 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:       272086 ave      272086 max      272086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272086
Ave neighs/atom = 136.043
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.12425321203, Press = -2.72388942586278
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -13467.806     -13467.806     -13543.993     -13543.993      294.85132      294.85132      31353.175      31353.175     -3517.6041     -3517.6041    
     22000  -13462.767     -13462.767     -13539.878     -13539.878      298.42837      298.42837      31354.105      31354.105     -3114.6509     -3114.6509    
Loop time of 52.0016 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.661 ns/day, 14.445 hours/ns, 19.230 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    | 51.906     | 51.906     | 51.906     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021235   | 0.021235   | 0.021235   |   0.0 |  0.04
Output  | 3.1459e-05 | 3.1459e-05 | 3.1459e-05 |   0.0 |  0.00
Modify  | 0.063952   | 0.063952   | 0.063952   |   0.0 |  0.12
Other   |            | 0.01024    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5464 ave        5464 max        5464 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:       272068 ave      272068 max      272068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272068
Ave neighs/atom = 136.034
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.228294509469, Press = 4.57878869226179
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -13462.767     -13462.767     -13539.878     -13539.878      298.42837      298.42837      31354.105      31354.105     -3114.6509     -3114.6509    
     23000  -13466.597     -13466.597     -13542.587     -13542.587      294.08841      294.08841      31288.214      31288.214      1977.4656      1977.4656    
Loop time of 51.6639 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.672 ns/day, 14.351 hours/ns, 19.356 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    | 51.574     | 51.574     | 51.574     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019888   | 0.019888   | 0.019888   |   0.0 |  0.04
Output  | 3.178e-05  | 3.178e-05  | 3.178e-05  |   0.0 |  0.00
Modify  | 0.062549   | 0.062549   | 0.062549   |   0.0 |  0.12
Other   |            | 0.00784    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5457 ave        5457 max        5457 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:       272084 ave      272084 max      272084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272084
Ave neighs/atom = 136.042
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.254293031879, Press = 2.11046447395408
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -13466.597     -13466.597     -13542.587     -13542.587      294.08841      294.08841      31288.214      31288.214      1977.4656      1977.4656    
     24000  -13469.404     -13469.404     -13543.91      -13543.91       288.34569      288.34569      31295.01       31295.01       1218.7609      1218.7609    
Loop time of 51.9812 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.662 ns/day, 14.439 hours/ns, 19.238 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    | 51.893     | 51.893     | 51.893     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01949    | 0.01949    | 0.01949    |   0.0 |  0.04
Output  | 2.9706e-05 | 2.9706e-05 | 2.9706e-05 |   0.0 |  0.00
Modify  | 0.062441   | 0.062441   | 0.062441   |   0.0 |  0.12
Other   |            | 0.006099   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5468 ave        5468 max        5468 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:       272100 ave      272100 max      272100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272100
Ave neighs/atom = 136.05
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.274986001581, Press = -1.01019820124389
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -13469.404     -13469.404     -13543.91      -13543.91       288.34569      288.34569      31295.01       31295.01       1218.7609      1218.7609    
     25000  -13466.805     -13466.805     -13541.065     -13541.065      287.39244      287.39244      31331.052      31331.052     -1340.1719     -1340.1719    
Loop time of 52.3051 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.652 ns/day, 14.529 hours/ns, 19.119 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    | 52.217     | 52.217     | 52.217     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019677   | 0.019677   | 0.019677   |   0.0 |  0.04
Output  | 2.8934e-05 | 2.8934e-05 | 2.8934e-05 |   0.0 |  0.00
Modify  | 0.062668   | 0.062668   | 0.062668   |   0.0 |  0.12
Other   |            | 0.006127   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5459 ave        5459 max        5459 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:       272076 ave      272076 max      272076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272076
Ave neighs/atom = 136.038
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.219068461153, Press = -0.89301134621502
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -13466.805     -13466.805     -13541.065     -13541.065      287.39244      287.39244      31331.052      31331.052     -1340.1719     -1340.1719    
     26000  -13466.144     -13466.144     -13541.737     -13541.737      292.55508      292.55508      31331.605      31331.605     -1451.6319     -1451.6319    
Loop time of 52.0626 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.660 ns/day, 14.462 hours/ns, 19.208 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    | 51.975     | 51.975     | 51.975     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019488   | 0.019488   | 0.019488   |   0.0 |  0.04
Output  | 2.8934e-05 | 2.8934e-05 | 2.8934e-05 |   0.0 |  0.00
Modify  | 0.062258   | 0.062258   | 0.062258   |   0.0 |  0.12
Other   |            | 0.00611    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5463 ave        5463 max        5463 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:       272100 ave      272100 max      272100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272100
Ave neighs/atom = 136.05
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.091989673808, Press = 2.31993331582452
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -13466.144     -13466.144     -13541.737     -13541.737      292.55508      292.55508      31331.605      31331.605     -1451.6319     -1451.6319    
     27000  -13465.392     -13465.392     -13541.294     -13541.294      293.74794      293.74794      31255.131      31255.131      4999.8027      4999.8027    
Loop time of 52.074 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.659 ns/day, 14.465 hours/ns, 19.203 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    | 51.986     | 51.986     | 51.986     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019513   | 0.019513   | 0.019513   |   0.0 |  0.04
Output  | 2.8654e-05 | 2.8654e-05 | 2.8654e-05 |   0.0 |  0.00
Modify  | 0.062298   | 0.062298   | 0.062298   |   0.0 |  0.12
Other   |            | 0.006095   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 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:       272080 ave      272080 max      272080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272080
Ave neighs/atom = 136.04
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.007308037717, Press = 2.68564760062128
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -13465.392     -13465.392     -13541.294     -13541.294      293.74794      293.74794      31255.131      31255.131      4999.8027      4999.8027    
     28000  -13469.702     -13469.702     -13543.58      -13543.58       285.91387      285.91387      31291.392      31291.392      1380.4194      1380.4194    
Loop time of 52.3267 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.651 ns/day, 14.535 hours/ns, 19.111 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    | 52.238     | 52.238     | 52.238     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019878   | 0.019878   | 0.019878   |   0.0 |  0.04
Output  | 2.8203e-05 | 2.8203e-05 | 2.8203e-05 |   0.0 |  0.00
Modify  | 0.062941   | 0.062941   | 0.062941   |   0.0 |  0.12
Other   |            | 0.006202   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5465 ave        5465 max        5465 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:       272106 ave      272106 max      272106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272106
Ave neighs/atom = 136.053
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.937745468007, Press = -1.43386675417444
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -13469.702     -13469.702     -13543.58      -13543.58       285.91387      285.91387      31291.392      31291.392      1380.4194      1380.4194    
     29000  -13464.692     -13464.692     -13540.891     -13540.891      294.89907      294.89907      31335.576      31335.576     -1808.5414     -1808.5414    
Loop time of 52.1754 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.656 ns/day, 14.493 hours/ns, 19.166 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    | 52.087     | 52.087     | 52.087     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019699   | 0.019699   | 0.019699   |   0.0 |  0.04
Output  | 2.1701e-05 | 2.1701e-05 | 2.1701e-05 |   0.0 |  0.00
Modify  | 0.062403   | 0.062403   | 0.062403   |   0.0 |  0.12
Other   |            | 0.006147   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5464 ave        5464 max        5464 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:       272116 ave      272116 max      272116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272116
Ave neighs/atom = 136.058
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.932052941802, Press = 0.116524141446187
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -13464.692     -13464.692     -13540.891     -13540.891      294.89907      294.89907      31335.576      31335.576     -1808.5414     -1808.5414    
     30000  -13466.651     -13466.651     -13544.124     -13544.124      299.82956      299.82956      31322.79       31322.79      -944.00079     -944.00079    
Loop time of 51.9051 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.665 ns/day, 14.418 hours/ns, 19.266 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    | 51.817     | 51.817     | 51.817     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019427   | 0.019427   | 0.019427   |   0.0 |  0.04
Output  | 3.0477e-05 | 3.0477e-05 | 3.0477e-05 |   0.0 |  0.00
Modify  | 0.062197   | 0.062197   | 0.062197   |   0.0 |  0.12
Other   |            | 0.006095   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5462 ave        5462 max        5462 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:       272094 ave      272094 max      272094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272094
Ave neighs/atom = 136.047
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.928054667504, Press = 1.29688977143411
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -13466.651     -13466.651     -13544.124     -13544.124      299.82956      299.82956      31322.79       31322.79      -944.00079     -944.00079    
     31000  -13461.522     -13461.522     -13539.787     -13539.787      302.89351      302.89351      31299.955      31299.955      1443.8437      1443.8437    
Loop time of 52.2236 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.654 ns/day, 14.507 hours/ns, 19.148 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    | 52.135     | 52.135     | 52.135     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019772   | 0.019772   | 0.019772   |   0.0 |  0.04
Output  | 2.9466e-05 | 2.9466e-05 | 2.9466e-05 |   0.0 |  0.00
Modify  | 0.062756   | 0.062756   | 0.062756   |   0.0 |  0.12
Other   |            | 0.006142   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5463 ave        5463 max        5463 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:       272050 ave      272050 max      272050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272050
Ave neighs/atom = 136.025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.992212084973, Press = 1.58906324083474
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -13461.522     -13461.522     -13539.787     -13539.787      302.89351      302.89351      31299.955      31299.955      1443.8437      1443.8437    
     32000  -13466.736     -13466.736     -13543.855     -13543.855      298.45613      298.45613      31271.936      31271.936      3167.4136      3167.4136    
Loop time of 51.9523 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.663 ns/day, 14.431 hours/ns, 19.248 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    | 51.865     | 51.865     | 51.865     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019467   | 0.019467   | 0.019467   |   0.0 |  0.04
Output  | 3.7702e-05 | 3.7702e-05 | 3.7702e-05 |   0.0 |  0.00
Modify  | 0.062138   | 0.062138   | 0.062138   |   0.0 |  0.12
Other   |            | 0.006063   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5457 ave        5457 max        5457 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:       272122 ave      272122 max      272122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272122
Ave neighs/atom = 136.061
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.116616529135, Press = -0.785574718654867
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -13466.736     -13466.736     -13543.855     -13543.855      298.45613      298.45613      31271.936      31271.936      3167.4136      3167.4136    
     33000  -13465.319     -13465.319     -13542.214     -13542.214      297.59372      297.59372      31341.589      31341.589     -2519.8828     -2519.8828    
Loop time of 51.8458 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.666 ns/day, 14.402 hours/ns, 19.288 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    | 51.758     | 51.758     | 51.758     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019608   | 0.019608   | 0.019608   |   0.0 |  0.04
Output  | 2.8373e-05 | 2.8373e-05 | 2.8373e-05 |   0.0 |  0.00
Modify  | 0.062232   | 0.062232   | 0.062232   |   0.0 |  0.12
Other   |            | 0.006057   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 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:       272106 ave      272106 max      272106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272106
Ave neighs/atom = 136.053
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.111703351381, Press = -1.81172034757571
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -13465.319     -13465.319     -13542.214     -13542.214      297.59372      297.59372      31341.589      31341.589     -2519.8828     -2519.8828    
     34000  -13470.152     -13470.152     -13543.779     -13543.779      284.9436       284.9436       31334.968      31334.968     -2197.804      -2197.804     
Loop time of 52.1244 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.658 ns/day, 14.479 hours/ns, 19.185 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    | 52.036     | 52.036     | 52.036     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019448   | 0.019448   | 0.019448   |   0.0 |  0.04
Output  | 2.8965e-05 | 2.8965e-05 | 2.8965e-05 |   0.0 |  0.00
Modify  | 0.062515   | 0.062515   | 0.062515   |   0.0 |  0.12
Other   |            | 0.006052   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5469 ave        5469 max        5469 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:       272070 ave      272070 max      272070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272070
Ave neighs/atom = 136.035
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.077097652032, Press = 1.44943402949958
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -13470.152     -13470.152     -13543.779     -13543.779      284.9436       284.9436       31334.968      31334.968     -2197.804      -2197.804     
     35000  -13465.972     -13465.972     -13540.664     -13540.664      289.06569      289.06569      31292.509      31292.509      1749.6019      1749.6019    
Loop time of 52.1314 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.657 ns/day, 14.481 hours/ns, 19.182 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    | 52.043     | 52.043     | 52.043     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01951    | 0.01951    | 0.01951    |   0.0 |  0.04
Output  | 2.8554e-05 | 2.8554e-05 | 2.8554e-05 |   0.0 |  0.00
Modify  | 0.062364   | 0.062364   | 0.062364   |   0.0 |  0.12
Other   |            | 0.006063   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5469 ave        5469 max        5469 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:       272046 ave      272046 max      272046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272046
Ave neighs/atom = 136.023
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.98863395948, Press = 1.88139221137731
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 = 8 8 8
  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) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -13465.972     -13465.972     -13540.664     -13540.664      289.06569      289.06569      31292.509      31292.509      1749.6019      1749.6019    
     36000  -13470.067     -13470.067     -13545.108     -13545.108      290.41808      290.41808      31289.926      31289.926      1428.4496      1428.4496    
Loop time of 51.8002 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.668 ns/day, 14.389 hours/ns, 19.305 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    | 51.713     | 51.713     | 51.713     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019485   | 0.019485   | 0.019485   |   0.0 |  0.04
Output  | 2.1671e-05 | 2.1671e-05 | 2.1671e-05 |   0.0 |  0.00
Modify  | 0.062114   | 0.062114   | 0.062114   |   0.0 |  0.12
Other   |            | 0.00603    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5448 ave        5448 max        5448 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:       272090 ave      272090 max      272090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272090
Ave neighs/atom = 136.045
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
31312.0465978112

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0