# 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 3.520000003278256*${_u_distance}
variable latticeconst_converted equal 3.520000003278256*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000000327826
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_Wagner_2007_Ni__MO_444394830472_002
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2081218568    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2081218568/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2081218568/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2081218568/(1*1*${_u_distance})
variable      V0_metal equal 43614.2081218568/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2081218568*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2081218568 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_444394830472_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -17669.144     -17669.144     -17800         -17800          253.15         253.15         43614.208      43614.208      3204.665       3204.665     
      1000  -17523.688     -17523.688     -17656.828     -17656.828      257.56739      257.56739      44005.394      44005.394     -2357.0233     -2357.0233    
Loop time of 31.6591 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.729 ns/day, 8.794 hours/ns, 31.586 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.507     | 31.507     | 31.507     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022139   | 0.022139   | 0.022139   |   0.0 |  0.07
Output  | 0.0001901  | 0.0001901  | 0.0001901  |   0.0 |  0.00
Modify  | 0.11952    | 0.11952    | 0.11952    |   0.0 |  0.38
Other   |            | 0.01077    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       312000 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -17523.688     -17523.688     -17656.828     -17656.828      257.56739      257.56739      44005.394      44005.394     -2357.0233     -2357.0233    
      2000  -17532.48      -17532.48      -17661.833     -17661.833      250.24262      250.24262      43901.571      43901.571      1201.0897      1201.0897    
Loop time of 35.6717 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.422 ns/day, 9.909 hours/ns, 28.033 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    | 35.522     | 35.522     | 35.522     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021681   | 0.021681   | 0.021681   |   0.0 |  0.06
Output  | 9.0059e-05 | 9.0059e-05 | 9.0059e-05 |   0.0 |  0.00
Modify  | 0.11783    | 0.11783    | 0.11783    |   0.0 |  0.33
Other   |            | 0.01034    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314264 ave      314264 max      314264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314264
Ave neighs/atom = 78.566
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -17532.48      -17532.48      -17661.833     -17661.833      250.24262      250.24262      43901.571      43901.571      1201.0897      1201.0897    
      3000  -17531.904     -17531.904     -17659.748     -17659.748      247.32355      247.32355      43947.965      43947.965     -366.86828     -366.86828    
Loop time of 35.9246 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.405 ns/day, 9.979 hours/ns, 27.836 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    | 35.774     | 35.774     | 35.774     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021685   | 0.021685   | 0.021685   |   0.0 |  0.06
Output  | 0.00010839 | 0.00010839 | 0.00010839 |   0.0 |  0.00
Modify  | 0.11806    | 0.11806    | 0.11806    |   0.0 |  0.33
Other   |            | 0.01028    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314510 ave      314510 max      314510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314510
Ave neighs/atom = 78.6275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -17531.904     -17531.904     -17659.748     -17659.748      247.32355      247.32355      43947.965      43947.965     -366.86828     -366.86828    
      4000  -17527.718     -17527.718     -17663.584     -17663.584      262.84228      262.84228      43933.6        43933.6        102.13498      102.13498    
Loop time of 35.9308 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.405 ns/day, 9.981 hours/ns, 27.831 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    | 35.781     | 35.781     | 35.781     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021598   | 0.021598   | 0.021598   |   0.0 |  0.06
Output  | 0.00010721 | 0.00010721 | 0.00010721 |   0.0 |  0.00
Modify  | 0.11811    | 0.11811    | 0.11811    |   0.0 |  0.33
Other   |            | 0.01027    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314404 ave      314404 max      314404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314404
Ave neighs/atom = 78.601
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -17527.718     -17527.718     -17663.584     -17663.584      262.84228      262.84228      43933.6        43933.6        102.13498      102.13498    
      5000  -17534.965     -17534.965     -17665.529     -17665.529      252.58521      252.58521      43944.761      43944.761     -772.73868     -772.73868    
Loop time of 35.9398 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.404 ns/day, 9.983 hours/ns, 27.824 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    | 35.789     | 35.789     | 35.789     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021677   | 0.021677   | 0.021677   |   0.0 |  0.06
Output  | 5.2128e-05 | 5.2128e-05 | 5.2128e-05 |   0.0 |  0.00
Modify  | 0.11833    | 0.11833    | 0.11833    |   0.0 |  0.33
Other   |            | 0.01029    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314360 ave      314360 max      314360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314360
Ave neighs/atom = 78.59
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 = 249.625681289515, Press = 331.310007631837
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -17534.965     -17534.965     -17665.529     -17665.529      252.58521      252.58521      43944.761      43944.761     -772.73868     -772.73868    
      6000  -17528.845     -17528.845     -17663.742     -17663.742      260.96852      260.96852      43903.836      43903.836      1245.1206      1245.1206    
Loop time of 35.9591 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.403 ns/day, 9.989 hours/ns, 27.809 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    | 35.805     | 35.805     | 35.805     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021671   | 0.021671   | 0.021671   |   0.0 |  0.06
Output  | 6.4691e-05 | 6.4691e-05 | 6.4691e-05 |   0.0 |  0.00
Modify  | 0.12174    | 0.12174    | 0.12174    |   0.0 |  0.34
Other   |            | 0.01032    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314402 ave      314402 max      314402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314402
Ave neighs/atom = 78.6005
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 = 252.951027853977, Press = -3.74853408527468
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -17528.845     -17528.845     -17663.742     -17663.742      260.96852      260.96852      43903.836      43903.836      1245.1206      1245.1206    
      7000  -17531.908     -17531.908     -17662.291     -17662.291      252.23578      252.23578      43969.226      43969.226     -1440.1015     -1440.1015    
Loop time of 35.9105 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.406 ns/day, 9.975 hours/ns, 27.847 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    | 35.757     | 35.757     | 35.757     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021727   | 0.021727   | 0.021727   |   0.0 |  0.06
Output  | 5.8409e-05 | 5.8409e-05 | 5.8409e-05 |   0.0 |  0.00
Modify  | 0.12171    | 0.12171    | 0.12171    |   0.0 |  0.34
Other   |            | 0.01034    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314514 ave      314514 max      314514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314514
Ave neighs/atom = 78.6285
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 = 252.834692473077, Press = 29.1680415984207
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -17531.908     -17531.908     -17662.291     -17662.291      252.23578      252.23578      43969.226      43969.226     -1440.1015     -1440.1015    
      8000  -17531.651     -17531.651     -17665.656     -17665.656      259.24153      259.24153      43901.353      43901.353      1153.6492      1153.6492    
Loop time of 35.9385 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.404 ns/day, 9.983 hours/ns, 27.825 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    | 35.785     | 35.785     | 35.785     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021689   | 0.021689   | 0.021689   |   0.0 |  0.06
Output  | 4.6117e-05 | 4.6117e-05 | 4.6117e-05 |   0.0 |  0.00
Modify  | 0.12184    | 0.12184    | 0.12184    |   0.0 |  0.34
Other   |            | 0.01027    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314438 ave      314438 max      314438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314438
Ave neighs/atom = 78.6095
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 = 253.150680148636, Press = -5.96586458021152
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -17531.651     -17531.651     -17665.656     -17665.656      259.24153      259.24153      43901.353      43901.353      1153.6492      1153.6492    
      9000  -17529.869     -17529.869     -17660.899     -17660.899      253.48535      253.48535      43949.619      43949.619     -389.63434     -389.63434    
Loop time of 35.9149 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.406 ns/day, 9.976 hours/ns, 27.844 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    | 35.761     | 35.761     | 35.761     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021736   | 0.021736   | 0.021736   |   0.0 |  0.06
Output  | 6.2587e-05 | 6.2587e-05 | 6.2587e-05 |   0.0 |  0.00
Modify  | 0.12177    | 0.12177    | 0.12177    |   0.0 |  0.34
Other   |            | 0.01034    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314358 ave      314358 max      314358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314358
Ave neighs/atom = 78.5895
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 = 253.191638051082, Press = 11.0543381884177
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -17529.869     -17529.869     -17660.899     -17660.899      253.48535      253.48535      43949.619      43949.619     -389.63434     -389.63434    
     10000  -17535.85      -17535.85      -17665.513     -17665.513      250.84319      250.84319      43920.183      43920.183      352.5192       352.5192     
Loop time of 35.9539 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.403 ns/day, 9.987 hours/ns, 27.813 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    | 35.8       | 35.8       | 35.8       |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021914   | 0.021914   | 0.021914   |   0.0 |  0.06
Output  | 4.1919e-05 | 4.1919e-05 | 4.1919e-05 |   0.0 |  0.00
Modify  | 0.12165    | 0.12165    | 0.12165    |   0.0 |  0.34
Other   |            | 0.01032    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314460 ave      314460 max      314460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314460
Ave neighs/atom = 78.615
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 = 252.891228346517, Press = 4.04705020297428
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -17535.85      -17535.85      -17665.513     -17665.513      250.84319      250.84319      43920.183      43920.183      352.5192       352.5192     
     11000  -17532.212     -17532.212     -17661.578     -17661.578      250.26756      250.26756      43935.519      43935.519      72.524964      72.524964    
Loop time of 35.9626 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.402 ns/day, 9.990 hours/ns, 27.807 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    | 35.809     | 35.809     | 35.809     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021875   | 0.021875   | 0.021875   |   0.0 |  0.06
Output  | 7.3729e-05 | 7.3729e-05 | 7.3729e-05 |   0.0 |  0.00
Modify  | 0.12178    | 0.12178    | 0.12178    |   0.0 |  0.34
Other   |            | 0.01034    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314352 ave      314352 max      314352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314352
Ave neighs/atom = 78.588
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 = 252.944875776521, Press = 4.49895640618719
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -17532.212     -17532.212     -17661.578     -17661.578      250.26756      250.26756      43935.519      43935.519      72.524964      72.524964    
     12000  -17525.554     -17525.554     -17660.568     -17660.568      261.19254      261.19254      43932.91       43932.91       192.18009      192.18009    
Loop time of 35.9847 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.401 ns/day, 9.996 hours/ns, 27.790 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    | 35.831     | 35.831     | 35.831     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02175    | 0.02175    | 0.02175    |   0.0 |  0.06
Output  | 5.9693e-05 | 5.9693e-05 | 5.9693e-05 |   0.0 |  0.00
Modify  | 0.12171    | 0.12171    | 0.12171    |   0.0 |  0.34
Other   |            | 0.01033    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314540 ave      314540 max      314540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314540
Ave neighs/atom = 78.635
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 = 253.124728378346, Press = 2.72291944535316
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -17525.554     -17525.554     -17660.568     -17660.568      261.19254      261.19254      43932.91       43932.91       192.18009      192.18009    
     13000  -17532.344     -17532.344     -17663.348     -17663.348      253.43709      253.43709      43951.529      43951.529     -753.32333     -753.32333    
Loop time of 35.9458 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.404 ns/day, 9.985 hours/ns, 27.820 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    | 35.792     | 35.792     | 35.792     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021579   | 0.021579   | 0.021579   |   0.0 |  0.06
Output  | 4.9273e-05 | 4.9273e-05 | 4.9273e-05 |   0.0 |  0.00
Modify  | 0.12157    | 0.12157    | 0.12157    |   0.0 |  0.34
Other   |            | 0.01029    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314530 ave      314530 max      314530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314530
Ave neighs/atom = 78.6325
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 = 253.252571752515, Press = 4.46599248651375
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -17532.344     -17532.344     -17663.348     -17663.348      253.43709      253.43709      43951.529      43951.529     -753.32333     -753.32333    
     14000  -17528.186     -17528.186     -17660.025     -17660.025      255.0517       255.0517       43913.426      43913.426      1049.3152      1049.3152    
Loop time of 35.9798 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.401 ns/day, 9.994 hours/ns, 27.793 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    | 35.826     | 35.826     | 35.826     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021826   | 0.021826   | 0.021826   |   0.0 |  0.06
Output  | 0.00013885 | 0.00013885 | 0.00013885 |   0.0 |  0.00
Modify  | 0.12174    | 0.12174    | 0.12174    |   0.0 |  0.34
Other   |            | 0.01032    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314398 ave      314398 max      314398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314398
Ave neighs/atom = 78.5995
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 = 253.320323661094, Press = -0.513496575224056
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -17528.186     -17528.186     -17660.025     -17660.025      255.0517       255.0517       43913.426      43913.426      1049.3152      1049.3152    
     15000  -17533.357     -17533.357     -17663.636     -17663.636      252.03384      252.03384      43959.79       43959.79      -1090.2292     -1090.2292    
Loop time of 35.9137 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.406 ns/day, 9.976 hours/ns, 27.845 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    | 35.76      | 35.76      | 35.76      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021696   | 0.021696   | 0.021696   |   0.0 |  0.06
Output  | 4.798e-05  | 4.798e-05  | 4.798e-05  |   0.0 |  0.00
Modify  | 0.12157    | 0.12157    | 0.12157    |   0.0 |  0.34
Other   |            | 0.01033    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314580 ave      314580 max      314580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314580
Ave neighs/atom = 78.645
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 = 253.502175477271, Press = 5.58704758905737
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -17533.357     -17533.357     -17663.636     -17663.636      252.03384      252.03384      43959.79       43959.79      -1090.2292     -1090.2292    
     16000  -17529.051     -17529.051     -17660.169     -17660.169      253.65691      253.65691      43919.401      43919.401      739.13567      739.13567    
Loop time of 35.9439 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.404 ns/day, 9.984 hours/ns, 27.821 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    | 35.79      | 35.79      | 35.79      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021609   | 0.021609   | 0.021609   |   0.0 |  0.06
Output  | 5.1196e-05 | 5.1196e-05 | 5.1196e-05 |   0.0 |  0.00
Modify  | 0.12153    | 0.12153    | 0.12153    |   0.0 |  0.34
Other   |            | 0.01031    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314284 ave      314284 max      314284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314284
Ave neighs/atom = 78.571
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 = 253.408209455748, Press = -2.4674489013357
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -17529.051     -17529.051     -17660.169     -17660.169      253.65691      253.65691      43919.401      43919.401      739.13567      739.13567    
     17000  -17537.05      -17537.05      -17666.474     -17666.474      250.3791       250.3791       43949.96       43949.96      -978.39652     -978.39652    
Loop time of 35.9222 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.405 ns/day, 9.978 hours/ns, 27.838 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    | 35.768     | 35.768     | 35.768     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021686   | 0.021686   | 0.021686   |   0.0 |  0.06
Output  | 6.1776e-05 | 6.1776e-05 | 6.1776e-05 |   0.0 |  0.00
Modify  | 0.12169    | 0.12169    | 0.12169    |   0.0 |  0.34
Other   |            | 0.01031    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314444 ave      314444 max      314444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314444
Ave neighs/atom = 78.611
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 = 253.296570462859, Press = 7.29639670117233
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -17537.05      -17537.05      -17666.474     -17666.474      250.3791       250.3791       43949.96       43949.96      -978.39652     -978.39652    
     18000  -17530.695     -17530.695     -17662.26      -17662.26       254.52032      254.52032      43921.726      43921.726      461.47514      461.47514    
Loop time of 35.8682 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.409 ns/day, 9.963 hours/ns, 27.880 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    | 35.714     | 35.714     | 35.714     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021833   | 0.021833   | 0.021833   |   0.0 |  0.06
Output  | 3.3232e-05 | 3.3232e-05 | 3.3232e-05 |   0.0 |  0.00
Modify  | 0.12156    | 0.12156    | 0.12156    |   0.0 |  0.34
Other   |            | 0.01031    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314266 ave      314266 max      314266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314266
Ave neighs/atom = 78.5665
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 = 253.224232251455, Press = -0.440363446003145
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -17530.695     -17530.695     -17662.26      -17662.26       254.52032      254.52032      43921.726      43921.726      461.47514      461.47514    
     19000  -17532.825     -17532.825     -17663.647     -17663.647      253.08433      253.08433      43939.659      43939.659     -386.05621     -386.05621    
Loop time of 35.942 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.404 ns/day, 9.984 hours/ns, 27.823 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    | 35.788     | 35.788     | 35.788     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021711   | 0.021711   | 0.021711   |   0.0 |  0.06
Output  | 6.0343e-05 | 6.0343e-05 | 6.0343e-05 |   0.0 |  0.00
Modify  | 0.12156    | 0.12156    | 0.12156    |   0.0 |  0.34
Other   |            | 0.01031    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314432 ave      314432 max      314432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314432
Ave neighs/atom = 78.608
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 = 253.125952267761, Press = 2.31918863788943
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -17532.825     -17532.825     -17663.647     -17663.647      253.08433      253.08433      43939.659      43939.659     -386.05621     -386.05621    
     20000  -17529.736     -17529.736     -17661.385     -17661.385      254.68564      254.68564      43925.28       43925.28       320.2347       320.2347     
Loop time of 36.0407 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.397 ns/day, 10.011 hours/ns, 27.746 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    | 35.887     | 35.887     | 35.887     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021694   | 0.021694   | 0.021694   |   0.0 |  0.06
Output  | 4.9453e-05 | 4.9453e-05 | 4.9453e-05 |   0.0 |  0.00
Modify  | 0.12151    | 0.12151    | 0.12151    |   0.0 |  0.34
Other   |            | 0.01037    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314434 ave      314434 max      314434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314434
Ave neighs/atom = 78.6085
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 = 253.150382340089, Press = 0.672922781851417
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -17529.736     -17529.736     -17661.385     -17661.385      254.68564      254.68564      43925.28       43925.28       320.2347       320.2347     
     21000  -17531.273     -17531.273     -17661.234     -17661.234      251.41765      251.41765      43943.051      43943.051     -383.4378      -383.4378     
Loop time of 35.9758 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.402 ns/day, 9.993 hours/ns, 27.796 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    | 35.822     | 35.822     | 35.822     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021746   | 0.021746   | 0.021746   |   0.0 |  0.06
Output  | 5.3591e-05 | 5.3591e-05 | 5.3591e-05 |   0.0 |  0.00
Modify  | 0.12163    | 0.12163    | 0.12163    |   0.0 |  0.34
Other   |            | 0.01033    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314558 ave      314558 max      314558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314558
Ave neighs/atom = 78.6395
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 = 253.150269047951, Press = 3.6937297927987
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -17531.273     -17531.273     -17661.234     -17661.234      251.41765      251.41765      43943.051      43943.051     -383.4378      -383.4378     
     22000  -17535.552     -17535.552     -17662.593     -17662.593      245.7697       245.7697       43910.931      43910.931      723.00928      723.00928    
Loop time of 35.9154 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.406 ns/day, 9.977 hours/ns, 27.843 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.762     | 35.762     | 35.762     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021658   | 0.021658   | 0.021658   |   0.0 |  0.06
Output  | 5.4672e-05 | 5.4672e-05 | 5.4672e-05 |   0.0 |  0.00
Modify  | 0.12164    | 0.12164    | 0.12164    |   0.0 |  0.34
Other   |            | 0.01033    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314420 ave      314420 max      314420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314420
Ave neighs/atom = 78.605
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 = 253.082175936374, Press = -2.36023479708433
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -17535.552     -17535.552     -17662.593     -17662.593      245.7697       245.7697       43910.931      43910.931      723.00928      723.00928    
     23000  -17529.631     -17529.631     -17661.309     -17661.309      254.73935      254.73935      43944.358      43944.358     -403.96025     -403.96025    
Loop time of 35.9528 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.403 ns/day, 9.987 hours/ns, 27.814 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    | 35.799     | 35.799     | 35.799     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021691   | 0.021691   | 0.021691   |   0.0 |  0.06
Output  | 3.3664e-05 | 3.3664e-05 | 3.3664e-05 |   0.0 |  0.00
Modify  | 0.1216     | 0.1216     | 0.1216     |   0.0 |  0.34
Other   |            | 0.01032    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314438 ave      314438 max      314438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314438
Ave neighs/atom = 78.6095
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 = 253.047084553901, Press = 3.58231217759979
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -17529.631     -17529.631     -17661.309     -17661.309      254.73935      254.73935      43944.358      43944.358     -403.96025     -403.96025    
     24000  -17528.515     -17528.515     -17659.8       -17659.8        253.98013      253.98013      43937.128      43937.128      31.214263      31.214263    
Loop time of 35.9413 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.404 ns/day, 9.984 hours/ns, 27.823 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    | 35.787     | 35.787     | 35.787     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02167    | 0.02167    | 0.02167    |   0.0 |  0.06
Output  | 6.2448e-05 | 6.2448e-05 | 6.2448e-05 |   0.0 |  0.00
Modify  | 0.12181    | 0.12181    | 0.12181    |   0.0 |  0.34
Other   |            | 0.0103     |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314362 ave      314362 max      314362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314362
Ave neighs/atom = 78.5905
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 = 253.020010286129, Press = -0.382499314958754
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -17528.515     -17528.515     -17659.8       -17659.8        253.98013      253.98013      43937.128      43937.128      31.214263      31.214263    
     25000  -17532.963     -17532.963     -17663.18      -17663.18       251.91354      251.91354      43928.999      43928.999      177.54043      177.54043    
Loop time of 36.0164 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.399 ns/day, 10.005 hours/ns, 27.765 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    | 35.863     | 35.863     | 35.863     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021689   | 0.021689   | 0.021689   |   0.0 |  0.06
Output  | 4.0375e-05 | 4.0375e-05 | 4.0375e-05 |   0.0 |  0.00
Modify  | 0.12172    | 0.12172    | 0.12172    |   0.0 |  0.34
Other   |            | 0.01032    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314428 ave      314428 max      314428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314428
Ave neighs/atom = 78.607
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 = 253.094556280529, Press = 2.35530003979344
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -17532.963     -17532.963     -17663.18      -17663.18       251.91354      251.91354      43928.999      43928.999      177.54043      177.54043    
     26000  -17529.986     -17529.986     -17662.179     -17662.179      255.73759      255.73759      43936.794      43936.794      37.146431      37.146431    
Loop time of 35.9536 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.403 ns/day, 9.987 hours/ns, 27.814 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    | 35.8       | 35.8       | 35.8       |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02175    | 0.02175    | 0.02175    |   0.0 |  0.06
Output  | 7.1274e-05 | 7.1274e-05 | 7.1274e-05 |   0.0 |  0.00
Modify  | 0.12159    | 0.12159    | 0.12159    |   0.0 |  0.34
Other   |            | 0.01031    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       314474 ave      314474 max      314474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314474
Ave neighs/atom = 78.6185
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
43934.260168527

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0