# 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 3.302343912422657*${_u_distance}
variable latticeconst_converted equal 3.302343912422657*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30234391242266
Lattice spacing in x,y,z = 3.3023439 3.3023439 3.3023439
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.023439 33.023439 33.023439)
  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 (33.023439 33.023439 33.023439)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

kim_interactions Ta

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

kim interactions Ta
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002
pair_coeff * * Ta
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36013.6300215875    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36013.6300215875/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36013.6300215875/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36013.6300215875/(1*1*${_u_distance})
variable      V0_metal equal 36013.6300215875/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36013.6300215875*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36013.6300215875 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_893505888031_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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -16118.153     -16118.153     -16183.565     -16183.565      253.15         253.15         36013.63       36013.63       1940.033       1940.033     
      1000  -16049.876     -16049.876     -16109.472     -16109.472      230.64482      230.64482      36215.711      36215.711     -2072.0927     -2072.0927    
Loop time of 90.2854 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.957 ns/day, 25.079 hours/ns, 11.076 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    | 90.203     | 90.203     | 90.203     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015708   | 0.015708   | 0.015708   |   0.0 |  0.02
Output  | 0.00013962 | 0.00013962 | 0.00013962 |   0.0 |  0.00
Modify  | 0.060516   | 0.060516   | 0.060516   |   0.0 |  0.07
Other   |            | 0.005629   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128000 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -16049.876     -16049.876     -16109.472     -16109.472      230.64482      230.64482      36215.711      36215.711     -2072.0927     -2072.0927    
      2000  -16049.718     -16049.718     -16115.961     -16115.961      256.36806      256.36806      36140.158      36140.158      1297.2892      1297.2892    
Loop time of 94.4428 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.915 ns/day, 26.234 hours/ns, 10.588 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    | 94.362     | 94.362     | 94.362     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015378   | 0.015378   | 0.015378   |   0.0 |  0.02
Output  | 9.1242e-05 | 9.1242e-05 | 9.1242e-05 |   0.0 |  0.00
Modify  | 0.059584   | 0.059584   | 0.059584   |   0.0 |  0.06
Other   |            | 0.005389   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128380 ave      128380 max      128380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128380
Ave neighs/atom = 64.19
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -16049.718     -16049.718     -16115.961     -16115.961      256.36806      256.36806      36140.158      36140.158      1297.2892      1297.2892    
      3000  -16051.559     -16051.559     -16119.167     -16119.167      261.64803      261.64803      36127.38       36127.38       1785.6832      1785.6832    
Loop time of 94.8149 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.911 ns/day, 26.337 hours/ns, 10.547 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    | 94.734     | 94.734     | 94.734     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015452   | 0.015452   | 0.015452   |   0.0 |  0.02
Output  | 7.1515e-05 | 7.1515e-05 | 7.1515e-05 |   0.0 |  0.00
Modify  | 0.05962    | 0.05962    | 0.05962    |   0.0 |  0.06
Other   |            | 0.005381   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128334 ave      128334 max      128334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128334
Ave neighs/atom = 64.167
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -16051.559     -16051.559     -16119.167     -16119.167      261.64803      261.64803      36127.38       36127.38       1785.6832      1785.6832    
      4000  -16051.769     -16051.769     -16114.196     -16114.196      241.59897      241.59897      36228.135      36228.135     -3288.1157     -3288.1157    
Loop time of 94.8663 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.911 ns/day, 26.352 hours/ns, 10.541 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    | 94.786     | 94.786     | 94.786     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015385   | 0.015385   | 0.015385   |   0.0 |  0.02
Output  | 7.1966e-05 | 7.1966e-05 | 7.1966e-05 |   0.0 |  0.00
Modify  | 0.059662   | 0.059662   | 0.059662   |   0.0 |  0.06
Other   |            | 0.005397   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128298 ave      128298 max      128298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128298
Ave neighs/atom = 64.149
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -16051.769     -16051.769     -16114.196     -16114.196      241.59897      241.59897      36228.135      36228.135     -3288.1157     -3288.1157    
      5000  -16051.52      -16051.52      -16116.006     -16116.006      249.56786      249.56786      36130.793      36130.793      1553.9474      1553.9474    
Loop time of 94.988 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.910 ns/day, 26.386 hours/ns, 10.528 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    | 94.907     | 94.907     | 94.907     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015344   | 0.015344   | 0.015344   |   0.0 |  0.02
Output  | 4.4224e-05 | 4.4224e-05 | 4.4224e-05 |   0.0 |  0.00
Modify  | 0.059879   | 0.059879   | 0.059879   |   0.0 |  0.06
Other   |            | 0.005386   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128438 ave      128438 max      128438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128438
Ave neighs/atom = 64.219
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 245.361371716352, Press = -392.848333428723
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -16051.52      -16051.52      -16116.006     -16116.006      249.56786      249.56786      36130.793      36130.793      1553.9474      1553.9474    
      6000  -16052.187     -16052.187     -16115.114     -16115.114      243.53155      243.53155      36166.929      36166.929     -256.81313     -256.81313    
Loop time of 95.0153 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.909 ns/day, 26.393 hours/ns, 10.525 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    | 94.932     | 94.932     | 94.932     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015403   | 0.015403   | 0.015403   |   0.0 |  0.02
Output  | 4.5025e-05 | 4.5025e-05 | 4.5025e-05 |   0.0 |  0.00
Modify  | 0.062176   | 0.062176   | 0.062176   |   0.0 |  0.07
Other   |            | 0.005424   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128388 ave      128388 max      128388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128388
Ave neighs/atom = 64.194
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 = 252.828634328998, Press = -7.56250475495331
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -16052.187     -16052.187     -16115.114     -16115.114      243.53155      243.53155      36166.929      36166.929     -256.81313     -256.81313    
      7000  -16052.519     -16052.519     -16114.179     -16114.179      238.63111      238.63111      36209.444      36209.444     -2234.6398     -2234.6398    
Loop time of 95.0286 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.909 ns/day, 26.397 hours/ns, 10.523 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    | 94.946     | 94.946     | 94.946     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015377   | 0.015377   | 0.015377   |   0.0 |  0.02
Output  | 4.6488e-05 | 4.6488e-05 | 4.6488e-05 |   0.0 |  0.00
Modify  | 0.062198   | 0.062198   | 0.062198   |   0.0 |  0.07
Other   |            | 0.005424   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128452 ave      128452 max      128452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128452
Ave neighs/atom = 64.226
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 = 253.447481162832, Press = -15.0086078684285
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -16052.519     -16052.519     -16114.179     -16114.179      238.63111      238.63111      36209.444      36209.444     -2234.6398     -2234.6398    
      8000  -16051.292     -16051.292     -16119.387     -16119.387      263.53193      263.53193      36105.951      36105.951      2756.7542      2756.7542    
Loop time of 95.1744 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.908 ns/day, 26.437 hours/ns, 10.507 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    | 95.091     | 95.091     | 95.091     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015363   | 0.015363   | 0.015363   |   0.0 |  0.02
Output  | 4.6338e-05 | 4.6338e-05 | 4.6338e-05 |   0.0 |  0.00
Modify  | 0.062259   | 0.062259   | 0.062259   |   0.0 |  0.07
Other   |            | 0.005438   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128320 ave      128320 max      128320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128320
Ave neighs/atom = 64.16
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 = 253.272225857991, Press = -6.61973443201279
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -16051.292     -16051.292     -16119.387     -16119.387      263.53193      263.53193      36105.951      36105.951      2756.7542      2756.7542    
      9000  -16051.461     -16051.461     -16121.158     -16121.158      269.73574      269.73574      36140.274      36140.274      1002.8846      1002.8846    
Loop time of 94.982 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.910 ns/day, 26.384 hours/ns, 10.528 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    | 94.899     | 94.899     | 94.899     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015369   | 0.015369   | 0.015369   |   0.0 |  0.02
Output  | 4.3202e-05 | 4.3202e-05 | 4.3202e-05 |   0.0 |  0.00
Modify  | 0.06212    | 0.06212    | 0.06212    |   0.0 |  0.07
Other   |            | 0.005453   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128368 ave      128368 max      128368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128368
Ave neighs/atom = 64.184
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.824802777851, Press = -6.77679348687087
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -16051.461     -16051.461     -16121.158     -16121.158      269.73574      269.73574      36140.274      36140.274      1002.8846      1002.8846    
     10000  -16051.301     -16051.301     -16119.111     -16119.111      262.43251      262.43251      36136.223      36136.223      1292.0937      1292.0937    
Loop time of 95.0105 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.909 ns/day, 26.392 hours/ns, 10.525 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    | 94.927     | 94.927     | 94.927     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015443   | 0.015443   | 0.015443   |   0.0 |  0.02
Output  | 6.3089e-05 | 6.3089e-05 | 6.3089e-05 |   0.0 |  0.00
Modify  | 0.062183   | 0.062183   | 0.062183   |   0.0 |  0.07
Other   |            | 0.005428   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128296 ave      128296 max      128296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128296
Ave neighs/atom = 64.148
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 = 253.108355058417, Press = -9.52998920457286
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -16051.301     -16051.301     -16119.111     -16119.111      262.43251      262.43251      36136.223      36136.223      1292.0937      1292.0937    
     11000  -16053.128     -16053.128     -16114.066     -16114.066      235.83889      235.83889      36190.316      36190.316     -1337.9454     -1337.9454    
Loop time of 95.0135 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.909 ns/day, 26.393 hours/ns, 10.525 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    | 94.93      | 94.93      | 94.93      |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015403   | 0.015403   | 0.015403   |   0.0 |  0.02
Output  | 6.2307e-05 | 6.2307e-05 | 6.2307e-05 |   0.0 |  0.00
Modify  | 0.062169   | 0.062169   | 0.062169   |   0.0 |  0.07
Other   |            | 0.005407   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128392 ave      128392 max      128392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128392
Ave neighs/atom = 64.196
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 = 252.973153337679, Press = 2.03562589145345
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -16053.128     -16053.128     -16114.066     -16114.066      235.83889      235.83889      36190.316      36190.316     -1337.9454     -1337.9454    
     12000  -16050.589     -16050.589     -16117.081     -16117.081      257.3286       257.3286       36167.672      36167.672     -133.31497     -133.31497    
Loop time of 95.1927 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.908 ns/day, 26.442 hours/ns, 10.505 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    | 95.11      | 95.11      | 95.11      |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015386   | 0.015386   | 0.015386   |   0.0 |  0.02
Output  | 6.2598e-05 | 6.2598e-05 | 6.2598e-05 |   0.0 |  0.00
Modify  | 0.062236   | 0.062236   | 0.062236   |   0.0 |  0.07
Other   |            | 0.005437   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128392 ave      128392 max      128392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128392
Ave neighs/atom = 64.196
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 = 252.956893238909, Press = -5.65086047062058
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -16050.589     -16050.589     -16117.081     -16117.081      257.3286       257.3286       36167.672      36167.672     -133.31497     -133.31497    
     13000  -16052.93      -16052.93      -16116.917     -16116.917      247.63689      247.63689      36144.104      36144.104      947.60422      947.60422    
Loop time of 94.9757 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.910 ns/day, 26.382 hours/ns, 10.529 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    | 94.893     | 94.893     | 94.893     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015358   | 0.015358   | 0.015358   |   0.0 |  0.02
Output  | 3.4275e-05 | 3.4275e-05 | 3.4275e-05 |   0.0 |  0.00
Modify  | 0.061952   | 0.061952   | 0.061952   |   0.0 |  0.07
Other   |            | 0.005416   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128300 ave      128300 max      128300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128300
Ave neighs/atom = 64.15
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.024072075511, Press = -3.13755436511379
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -16052.93      -16052.93      -16116.917     -16116.917      247.63689      247.63689      36144.104      36144.104      947.60422      947.60422    
     14000  -16050.968     -16050.968     -16116.366     -16116.366      253.09781      253.09781      36168.632      36168.632     -236.348       -236.348      
Loop time of 94.9805 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.910 ns/day, 26.383 hours/ns, 10.528 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    | 94.898     | 94.898     | 94.898     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015338   | 0.015338   | 0.015338   |   0.0 |  0.02
Output  | 0.000142   | 0.000142   | 0.000142   |   0.0 |  0.00
Modify  | 0.062044   | 0.062044   | 0.062044   |   0.0 |  0.07
Other   |            | 0.00537    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128400 ave      128400 max      128400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128400
Ave neighs/atom = 64.2
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 = 252.99569646581, Press = -2.95687793218221
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -16050.968     -16050.968     -16116.366     -16116.366      253.09781      253.09781      36168.632      36168.632     -236.348       -236.348      
     15000  -16054.178     -16054.178     -16115.501     -16115.501      237.3263       237.3263       36173.306      36173.306     -476.92718     -476.92718    
Loop time of 95.117 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.908 ns/day, 26.421 hours/ns, 10.513 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    | 95.034     | 95.034     | 95.034     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015317   | 0.015317   | 0.015317   |   0.0 |  0.02
Output  | 4.7109e-05 | 4.7109e-05 | 4.7109e-05 |   0.0 |  0.00
Modify  | 0.061872   | 0.061872   | 0.061872   |   0.0 |  0.07
Other   |            | 0.005295   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128326 ave      128326 max      128326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128326
Ave neighs/atom = 64.163
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 = 252.782030815195, Press = -4.7634193375905
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -16054.178     -16054.178     -16115.501     -16115.501      237.3263       237.3263       36173.306      36173.306     -476.92718     -476.92718    
     16000  -16048.308     -16048.308     -16119.317     -16119.317      274.80936      274.80936      36144.775      36144.775      966.02223      966.02223    
Loop time of 95.0144 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.909 ns/day, 26.393 hours/ns, 10.525 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    | 94.932     | 94.932     | 94.932     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015369   | 0.015369   | 0.015369   |   0.0 |  0.02
Output  | 4.5496e-05 | 4.5496e-05 | 4.5496e-05 |   0.0 |  0.00
Modify  | 0.061846   | 0.061846   | 0.061846   |   0.0 |  0.07
Other   |            | 0.005359   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128368 ave      128368 max      128368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128368
Ave neighs/atom = 64.184
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.87560759953, Press = 0.353577453281422
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -16048.308     -16048.308     -16119.317     -16119.317      274.80936      274.80936      36144.775      36144.775      966.02223      966.02223    
     17000  -16054.228     -16054.228     -16116.753     -16116.753      241.97884      241.97884      36196.489      36196.489     -1817.6995     -1817.6995    
Loop time of 94.942 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.910 ns/day, 26.373 hours/ns, 10.533 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    | 94.859     | 94.859     | 94.859     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015316   | 0.015316   | 0.015316   |   0.0 |  0.02
Output  | 6.0895e-05 | 6.0895e-05 | 6.0895e-05 |   0.0 |  0.00
Modify  | 0.062208   | 0.062208   | 0.062208   |   0.0 |  0.07
Other   |            | 0.005351   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128280 ave      128280 max      128280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128280
Ave neighs/atom = 64.14
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 = 252.881955943629, Press = -3.49163233061876
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -16054.228     -16054.228     -16116.753     -16116.753      241.97884      241.97884      36196.489      36196.489     -1817.6995     -1817.6995    
     18000  -16052.689     -16052.689     -16119.255     -16119.255      257.6154       257.6154       36127.816      36127.816      1649.3916      1649.3916    
Loop time of 94.8862 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.911 ns/day, 26.357 hours/ns, 10.539 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    | 94.804     | 94.804     | 94.804     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015294   | 0.015294   | 0.015294   |   0.0 |  0.02
Output  | 4.5215e-05 | 4.5215e-05 | 4.5215e-05 |   0.0 |  0.00
Modify  | 0.06195    | 0.06195    | 0.06195    |   0.0 |  0.07
Other   |            | 0.005333   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128288 ave      128288 max      128288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128288
Ave neighs/atom = 64.144
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 = 252.806289084107, Press = -0.774256529690516
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -16052.689     -16052.689     -16119.255     -16119.255      257.6154       257.6154       36127.816      36127.816      1649.3916      1649.3916    
     19000  -16049.659     -16049.659     -16114.144     -16114.144      249.56251      249.56251      36165.381      36165.381      201.46728      201.46728    
Loop time of 94.9729 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.910 ns/day, 26.381 hours/ns, 10.529 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    | 94.89      | 94.89      | 94.89      |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015278   | 0.015278   | 0.015278   |   0.0 |  0.02
Output  | 6.0814e-05 | 6.0814e-05 | 6.0814e-05 |   0.0 |  0.00
Modify  | 0.061931   | 0.061931   | 0.061931   |   0.0 |  0.07
Other   |            | 0.005333   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128258 ave      128258 max      128258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128258
Ave neighs/atom = 64.129
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 = 252.786369853986, Press = -0.980387397748345
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -16049.659     -16049.659     -16114.144     -16114.144      249.56251      249.56251      36165.381      36165.381      201.46728      201.46728    
     20000  -16051.62      -16051.62      -16118.898     -16118.898      260.37249      260.37249      36178.601      36178.601     -864.43092     -864.43092    
Loop time of 95.1126 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.908 ns/day, 26.420 hours/ns, 10.514 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    | 95.03      | 95.03      | 95.03      |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015313   | 0.015313   | 0.015313   |   0.0 |  0.02
Output  | 5.0886e-05 | 5.0886e-05 | 5.0886e-05 |   0.0 |  0.00
Modify  | 0.061973   | 0.061973   | 0.061973   |   0.0 |  0.07
Other   |            | 0.005288   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128382 ave      128382 max      128382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128382
Ave neighs/atom = 64.191
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 = 252.948987438002, Press = -6.18080271563034
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -16051.62      -16051.62      -16118.898     -16118.898      260.37249      260.37249      36178.601      36178.601     -864.43092     -864.43092    
     21000  -16050.595     -16050.595     -16119.287     -16119.287      265.84351      265.84351      36184.329      36184.329     -1253.9518     -1253.9518    
Loop time of 95.0383 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.909 ns/day, 26.400 hours/ns, 10.522 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    | 94.956     | 94.956     | 94.956     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015325   | 0.015325   | 0.015325   |   0.0 |  0.02
Output  | 4.5556e-05 | 4.5556e-05 | 4.5556e-05 |   0.0 |  0.00
Modify  | 0.061875   | 0.061875   | 0.061875   |   0.0 |  0.07
Other   |            | 0.0053     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128286 ave      128286 max      128286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128286
Ave neighs/atom = 64.143
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 = 252.985312615769, Press = -1.4901958295888
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -16050.595     -16050.595     -16119.287     -16119.287      265.84351      265.84351      36184.329      36184.329     -1253.9518     -1253.9518    
     22000  -16049.99      -16049.99      -16115.365     -16115.365      253.00767      253.00767      36178.61       36178.61      -728.60415     -728.60415    
Loop time of 95.1615 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.908 ns/day, 26.434 hours/ns, 10.508 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    | 95.079     | 95.079     | 95.079     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015307   | 0.015307   | 0.015307   |   0.0 |  0.02
Output  | 4.4433e-05 | 4.4433e-05 | 4.4433e-05 |   0.0 |  0.00
Modify  | 0.061935   | 0.061935   | 0.061935   |   0.0 |  0.07
Other   |            | 0.005336   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128244 ave      128244 max      128244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128244
Ave neighs/atom = 64.122
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 = 253.027012798253, Press = -1.22042655609896
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -16049.99      -16049.99      -16115.365     -16115.365      253.00767      253.00767      36178.61       36178.61      -728.60415     -728.60415    
     23000  -16051.303     -16051.303     -16121.31      -16121.31       270.93335      270.93335      36138.309      36138.309      1148.4489      1148.4489    
Loop time of 95.172 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.908 ns/day, 26.437 hours/ns, 10.507 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    | 95.089     | 95.089     | 95.089     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015313   | 0.015313   | 0.015313   |   0.0 |  0.02
Output  | 4.7659e-05 | 4.7659e-05 | 4.7659e-05 |   0.0 |  0.00
Modify  | 0.062056   | 0.062056   | 0.062056   |   0.0 |  0.07
Other   |            | 0.005334   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128376 ave      128376 max      128376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128376
Ave neighs/atom = 64.188
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 = 252.998870033416, Press = -0.32948432483776
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -16051.303     -16051.303     -16121.31      -16121.31       270.93335      270.93335      36138.309      36138.309      1148.4489      1148.4489    
     24000  -16051.494     -16051.494     -16114.004     -16114.004      241.92039      241.92039      36093.603      36093.603      3904.714       3904.714     
Loop time of 95.0528 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.909 ns/day, 26.404 hours/ns, 10.520 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    | 94.97      | 94.97      | 94.97      |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015372   | 0.015372   | 0.015372   |   0.0 |  0.02
Output  | 4.6919e-05 | 4.6919e-05 | 4.6919e-05 |   0.0 |  0.00
Modify  | 0.06185    | 0.06185    | 0.06185    |   0.0 |  0.07
Other   |            | 0.005318   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128306 ave      128306 max      128306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128306
Ave neighs/atom = 64.153
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 = 253.036451633235, Press = 0.796265892668563
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -16051.494     -16051.494     -16114.004     -16114.004      241.92039      241.92039      36093.603      36093.603      3904.714       3904.714     
     25000  -16051.437     -16051.437     -16114.993     -16114.993      245.97005      245.97005      36165.277      36165.277     -63.947767     -63.947767    
Loop time of 95.0744 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.909 ns/day, 26.410 hours/ns, 10.518 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    | 94.992     | 94.992     | 94.992     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015431   | 0.015431   | 0.015431   |   0.0 |  0.02
Output  | 4.4815e-05 | 4.4815e-05 | 4.4815e-05 |   0.0 |  0.00
Modify  | 0.061869   | 0.061869   | 0.061869   |   0.0 |  0.07
Other   |            | 0.005305   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128436 ave      128436 max      128436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128436
Ave neighs/atom = 64.218
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 = 252.979447092214, Press = -2.74903036292557
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -16051.437     -16051.437     -16114.993     -16114.993      245.97005      245.97005      36165.277      36165.277     -63.947767     -63.947767    
     26000  -16050.642     -16050.642     -16114.946     -16114.946      248.86032      248.86032      36191.74       36191.74      -1321.4791     -1321.4791    
Loop time of 95.155 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.908 ns/day, 26.432 hours/ns, 10.509 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    | 95.072     | 95.072     | 95.072     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0153     | 0.0153     | 0.0153     |   0.0 |  0.02
Output  | 4.8812e-05 | 4.8812e-05 | 4.8812e-05 |   0.0 |  0.00
Modify  | 0.061993   | 0.061993   | 0.061993   |   0.0 |  0.07
Other   |            | 0.005314   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128430 ave      128430 max      128430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128430
Ave neighs/atom = 64.215
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 = 253.032864511991, Press = -1.2252526063231
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -16050.642     -16050.642     -16114.946     -16114.946      248.86032      248.86032      36191.74       36191.74      -1321.4791     -1321.4791    
     27000  -16052.932     -16052.932     -16117.369     -16117.369      249.37973      249.37973      36169.497      36169.497     -380.74877     -380.74877    
Loop time of 94.9626 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.910 ns/day, 26.378 hours/ns, 10.530 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    | 94.88      | 94.88      | 94.88      |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015377   | 0.015377   | 0.015377   |   0.0 |  0.02
Output  | 4.4033e-05 | 4.4033e-05 | 4.4033e-05 |   0.0 |  0.00
Modify  | 0.061918   | 0.061918   | 0.061918   |   0.0 |  0.07
Other   |            | 0.005298   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128332 ave      128332 max      128332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128332
Ave neighs/atom = 64.166
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 = 253.018190256522, Press = -1.41953932937659
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -16052.932     -16052.932     -16117.369     -16117.369      249.37973      249.37973      36169.497      36169.497     -380.74877     -380.74877    
     28000  -16053.614     -16053.614     -16119.541     -16119.541      255.14289      255.14289      36137.341      36137.341      1128.3281      1128.3281    
Loop time of 94.9975 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.909 ns/day, 26.388 hours/ns, 10.527 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    | 94.915     | 94.915     | 94.915     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015495   | 0.015495   | 0.015495   |   0.0 |  0.02
Output  | 3.2972e-05 | 3.2972e-05 | 3.2972e-05 |   0.0 |  0.00
Modify  | 0.061896   | 0.061896   | 0.061896   |   0.0 |  0.07
Other   |            | 0.005322   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128320 ave      128320 max      128320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128320
Ave neighs/atom = 64.16
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 = 253.047490510778, Press = -0.412021376866206
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -16053.614     -16053.614     -16119.541     -16119.541      255.14289      255.14289      36137.341      36137.341      1128.3281      1128.3281    
     29000  -16052.287     -16052.287     -16116.808     -16116.808      249.70271      249.70271      36197.267      36197.267     -1682.6647     -1682.6647    
Loop time of 94.7406 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.912 ns/day, 26.317 hours/ns, 10.555 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    | 94.658     | 94.658     | 94.658     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015241   | 0.015241   | 0.015241   |   0.0 |  0.02
Output  | 3.2482e-05 | 3.2482e-05 | 3.2482e-05 |   0.0 |  0.00
Modify  | 0.061889   | 0.061889   | 0.061889   |   0.0 |  0.07
Other   |            | 0.005325   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128308 ave      128308 max      128308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128308
Ave neighs/atom = 64.154
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 = 253.058761207424, Press = -0.563431071545052
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -16052.287     -16052.287     -16116.808     -16116.808      249.70271      249.70271      36197.267      36197.267     -1682.6647     -1682.6647    
     30000  -16051.504     -16051.504     -16115.261     -16115.261      246.74765      246.74765      36120.107      36120.107      2330.031       2330.031     
Loop time of 94.8374 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.911 ns/day, 26.344 hours/ns, 10.544 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    | 94.755     | 94.755     | 94.755     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01533    | 0.01533    | 0.01533    |   0.0 |  0.02
Output  | 3.2721e-05 | 3.2721e-05 | 3.2721e-05 |   0.0 |  0.00
Modify  | 0.061874   | 0.061874   | 0.061874   |   0.0 |  0.07
Other   |            | 0.005328   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128318 ave      128318 max      128318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128318
Ave neighs/atom = 64.159
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 = 253.085023571761, Press = -1.07716250805773
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -16051.504     -16051.504     -16115.261     -16115.261      246.74765      246.74765      36120.107      36120.107      2330.031       2330.031     
     31000  -16053.322     -16053.322     -16117.581     -16117.581      248.68915      248.68915      36189.993      36189.993     -1508.846      -1508.846     
Loop time of 95.0943 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.909 ns/day, 26.415 hours/ns, 10.516 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    | 95.012     | 95.012     | 95.012     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015278   | 0.015278   | 0.015278   |   0.0 |  0.02
Output  | 3.194e-05  | 3.194e-05  | 3.194e-05  |   0.0 |  0.00
Modify  | 0.061801   | 0.061801   | 0.061801   |   0.0 |  0.06
Other   |            | 0.005312   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128430 ave      128430 max      128430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128430
Ave neighs/atom = 64.215
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 = 253.082935707639, Press = -1.79217226796703
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -16053.322     -16053.322     -16117.581     -16117.581      248.68915      248.68915      36189.993      36189.993     -1508.846      -1508.846     
     32000  -16051.872     -16051.872     -16116.115     -16116.115      248.62879      248.62879      36173.342      36173.342     -494.6821      -494.6821     
Loop time of 95.1019 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.908 ns/day, 26.417 hours/ns, 10.515 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    | 95.019     | 95.019     | 95.019     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015243   | 0.015243   | 0.015243   |   0.0 |  0.02
Output  | 3.2732e-05 | 3.2732e-05 | 3.2732e-05 |   0.0 |  0.00
Modify  | 0.061928   | 0.061928   | 0.061928   |   0.0 |  0.07
Other   |            | 0.005328   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128356 ave      128356 max      128356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128356
Ave neighs/atom = 64.178
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 = 253.083108436269, Press = -0.558100370953617
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -16051.872     -16051.872     -16116.115     -16116.115      248.62879      248.62879      36173.342      36173.342     -494.6821      -494.6821     
     33000  -16046.93      -16046.93      -16113.893     -16113.893      259.1518       259.1518       36141.973      36141.973      1445.5796      1445.5796    
Loop time of 95.0971 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.909 ns/day, 26.416 hours/ns, 10.516 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    | 95.015     | 95.015     | 95.015     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015261   | 0.015261   | 0.015261   |   0.0 |  0.02
Output  | 3.3594e-05 | 3.3594e-05 | 3.3594e-05 |   0.0 |  0.00
Modify  | 0.061826   | 0.061826   | 0.061826   |   0.0 |  0.07
Other   |            | 0.005313   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128354 ave      128354 max      128354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128354
Ave neighs/atom = 64.177
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 = 253.134327107355, Press = -0.372467215346153
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -16046.93      -16046.93      -16113.893     -16113.893      259.1518       259.1518       36141.973      36141.973      1445.5796      1445.5796    
     34000  -16051.53      -16051.53      -16116.544     -16116.544      251.60911      251.60911      36178.967      36178.967     -721.91767     -721.91767    
Loop time of 95.2457 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.907 ns/day, 26.457 hours/ns, 10.499 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    | 95.163     | 95.163     | 95.163     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015284   | 0.015284   | 0.015284   |   0.0 |  0.02
Output  | 3.3283e-05 | 3.3283e-05 | 3.3283e-05 |   0.0 |  0.00
Modify  | 0.061828   | 0.061828   | 0.061828   |   0.0 |  0.06
Other   |            | 0.00534    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128428 ave      128428 max      128428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128428
Ave neighs/atom = 64.214
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 = 253.169399333876, Press = -1.83472212254799
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -16051.53      -16051.53      -16116.544     -16116.544      251.60911      251.60911      36178.967      36178.967     -721.91767     -721.91767    
     35000  -16049.402     -16049.402     -16118.056     -16118.056      265.69723      265.69723      36155.106      36155.106      498.96945      498.96945    
Loop time of 94.8223 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.911 ns/day, 26.340 hours/ns, 10.546 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    | 94.74      | 94.74      | 94.74      |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015356   | 0.015356   | 0.015356   |   0.0 |  0.02
Output  | 3.1459e-05 | 3.1459e-05 | 3.1459e-05 |   0.0 |  0.00
Modify  | 0.061901   | 0.061901   | 0.061901   |   0.0 |  0.07
Other   |            | 0.005266   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128302 ave      128302 max      128302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128302
Ave neighs/atom = 64.151
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 = 253.157386528398, Press = -0.781711831586258
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -16049.402     -16049.402     -16118.056     -16118.056      265.69723      265.69723      36155.106      36155.106      498.96945      498.96945    
     36000  -16049.706     -16049.706     -16115.582     -16115.582      254.94941      254.94941      36188.321      36188.321     -1171.2623     -1171.2623    
Loop time of 94.8518 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.911 ns/day, 26.348 hours/ns, 10.543 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    | 94.769     | 94.769     | 94.769     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015328   | 0.015328   | 0.015328   |   0.0 |  0.02
Output  | 3.0427e-05 | 3.0427e-05 | 3.0427e-05 |   0.0 |  0.00
Modify  | 0.061839   | 0.061839   | 0.061839   |   0.0 |  0.07
Other   |            | 0.005311   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128318 ave      128318 max      128318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128318
Ave neighs/atom = 64.159
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 = 253.16899067068, Press = -0.647090449669607
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -16049.706     -16049.706     -16115.582     -16115.582      254.94941      254.94941      36188.321      36188.321     -1171.2623     -1171.2623    
     37000  -16051.255     -16051.255     -16114.494     -16114.494      244.74177      244.74177      36158.524      36158.524      452.48686      452.48686    
Loop time of 95.0068 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.909 ns/day, 26.391 hours/ns, 10.526 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    | 94.924     | 94.924     | 94.924     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015437   | 0.015437   | 0.015437   |   0.0 |  0.02
Output  | 3.4986e-05 | 3.4986e-05 | 3.4986e-05 |   0.0 |  0.00
Modify  | 0.061768   | 0.061768   | 0.061768   |   0.0 |  0.07
Other   |            | 0.005259   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128288 ave      128288 max      128288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128288
Ave neighs/atom = 64.144
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
36163.7323507229

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0