# 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 3.521391749382019*${_u_distance}
variable latticeconst_converted equal 3.521391749382019*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139174938202
Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917)
  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 (35.213917 35.213917 35.213917)
  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_ShimKoKim_2013_NiVH__MO_612225165948_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 43665.9614516893    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9614516893*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9614516893 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_612225165948_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 = 11 11 11
  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) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -17638.129     -17638.129     -17800         -17800          313.15         313.15         43665.961      43665.961      3959.5255      3959.5255    
      1000  -17465.43      -17465.43      -17636.025     -17636.025      330.02728      330.02728      44129.051      44129.051      1692.4911      1692.4911    
Loop time of 106.71 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.810 ns/day, 29.642 hours/ns, 9.371 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    | 106.56     | 106.56     | 106.56     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022286   | 0.022286   | 0.022286   |   0.0 |  0.02
Output  | 0.00017213 | 0.00017213 | 0.00017213 |   0.0 |  0.00
Modify  | 0.11957    | 0.11957    | 0.11957    |   0.0 |  0.11
Other   |            | 0.01168    |            |       |  0.01

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:       536000 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -17465.43      -17465.43      -17636.025     -17636.025      330.02728      330.02728      44129.051      44129.051      1692.4911      1692.4911    
      2000  -17475.395     -17475.395     -17634.356     -17634.356      307.51999      307.51999      44152.457      44152.457      686.24213      686.24213    
Loop time of 111.746 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.773 ns/day, 31.041 hours/ns, 8.949 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    | 111.59     | 111.59     | 111.59     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023289   | 0.023289   | 0.023289   |   0.0 |  0.02
Output  | 9.1082e-05 | 9.1082e-05 | 9.1082e-05 |   0.0 |  0.00
Modify  | 0.11817    | 0.11817    | 0.11817    |   0.0 |  0.11
Other   |            | 0.01089    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6159 ave        6159 max        6159 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:       541030 ave      541030 max      541030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541030
Ave neighs/atom = 135.2575
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -17475.395     -17475.395     -17634.356     -17634.356      307.51999      307.51999      44152.457      44152.457      686.24213      686.24213    
      3000  -17474.878     -17474.878     -17633.746     -17633.746      307.34121      307.34121      44163.112      44163.112      244.46324      244.46324    
Loop time of 111.43 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.775 ns/day, 30.953 hours/ns, 8.974 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    | 111.28     | 111.28     | 111.28     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02287    | 0.02287    | 0.02287    |   0.0 |  0.02
Output  | 7.9339e-05 | 7.9339e-05 | 7.9339e-05 |   0.0 |  0.00
Modify  | 0.1181     | 0.1181     | 0.1181     |   0.0 |  0.11
Other   |            | 0.011      |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6134 ave        6134 max        6134 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:       540868 ave      540868 max      540868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540868
Ave neighs/atom = 135.217
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -17474.878     -17474.878     -17633.746     -17633.746      307.34121      307.34121      44163.112      44163.112      244.46324      244.46324    
      4000  -17471.766     -17471.766     -17634.986     -17634.986      315.76117      315.76117      44171.489      44171.489     -64.327388     -64.327388    
Loop time of 111.191 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.777 ns/day, 30.886 hours/ns, 8.994 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    | 111.04     | 111.04     | 111.04     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022723   | 0.022723   | 0.022723   |   0.0 |  0.02
Output  | 7.6373e-05 | 7.6373e-05 | 7.6373e-05 |   0.0 |  0.00
Modify  | 0.1181     | 0.1181     | 0.1181     |   0.0 |  0.11
Other   |            | 0.01087    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6099 ave        6099 max        6099 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:       540998 ave      540998 max      540998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540998
Ave neighs/atom = 135.2495
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -17471.766     -17471.766     -17634.986     -17634.986      315.76117      315.76117      44171.489      44171.489     -64.327388     -64.327388    
      5000  -17476.646     -17476.646     -17635.938     -17635.938      308.16058      308.16058      44171.708      44171.708     -252.92481     -252.92481    
Loop time of 111.072 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.778 ns/day, 30.853 hours/ns, 9.003 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    | 110.92     | 110.92     | 110.92     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022896   | 0.022896   | 0.022896   |   0.0 |  0.02
Output  | 5.7388e-05 | 5.7388e-05 | 5.7388e-05 |   0.0 |  0.00
Modify  | 0.11865    | 0.11865    | 0.11865    |   0.0 |  0.11
Other   |            | 0.01081    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6157 ave        6157 max        6157 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:       540832 ave      540832 max      540832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540832
Ave neighs/atom = 135.208
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 = 310.237776025268, Press = -329.083901735622
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -17476.646     -17476.646     -17635.938     -17635.938      308.16058      308.16058      44171.708      44171.708     -252.92481     -252.92481    
      6000  -17470.732     -17470.732     -17633.121     -17633.121      314.15272      314.15272      44206.033      44206.033     -1336.96       -1336.96      
Loop time of 111.43 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.775 ns/day, 30.953 hours/ns, 8.974 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    | 111.27     | 111.27     | 111.27     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022833   | 0.022833   | 0.022833   |   0.0 |  0.02
Output  | 5.8089e-05 | 5.8089e-05 | 5.8089e-05 |   0.0 |  0.00
Modify  | 0.12239    | 0.12239    | 0.12239    |   0.0 |  0.11
Other   |            | 0.01081    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6111 ave        6111 max        6111 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:       540782 ave      540782 max      540782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540782
Ave neighs/atom = 135.1955
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.719651868999, Press = -43.7269615340272
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -17470.732     -17470.732     -17633.121     -17633.121      314.15272      314.15272      44206.033      44206.033     -1336.96       -1336.96      
      7000  -17476.47      -17476.47      -17637.072     -17637.072      310.69572      310.69572      44235.966      44235.966     -3006.0903     -3006.0903    
Loop time of 111.108 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.778 ns/day, 30.863 hours/ns, 9.000 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    | 110.95     | 110.95     | 110.95     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022669   | 0.022669   | 0.022669   |   0.0 |  0.02
Output  | 5.3611e-05 | 5.3611e-05 | 5.3611e-05 |   0.0 |  0.00
Modify  | 0.12253    | 0.12253    | 0.12253    |   0.0 |  0.11
Other   |            | 0.01108    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6117 ave        6117 max        6117 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:       540790 ave      540790 max      540790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540790
Ave neighs/atom = 135.1975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.98062147786, Press = -16.9947147784101
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -17476.47      -17476.47      -17637.072     -17637.072      310.69572      310.69572      44235.966      44235.966     -3006.0903     -3006.0903    
      8000  -17473.415     -17473.415     -17636.107     -17636.107      314.7378       314.7378       44222.673      44222.673     -2310.474      -2310.474     
Loop time of 111.289 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.776 ns/day, 30.913 hours/ns, 8.986 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    | 111.13     | 111.13     | 111.13     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022694   | 0.022694   | 0.022694   |   0.0 |  0.02
Output  | 6.2808e-05 | 6.2808e-05 | 6.2808e-05 |   0.0 |  0.00
Modify  | 0.12238    | 0.12238    | 0.12238    |   0.0 |  0.11
Other   |            | 0.01099    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6116 ave        6116 max        6116 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:       540486 ave      540486 max      540486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540486
Ave neighs/atom = 135.1215
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.909717622308, Press = 1.77649242286127
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -17473.415     -17473.415     -17636.107     -17636.107      314.7378       314.7378       44222.673      44222.673     -2310.474      -2310.474     
      9000  -17477.288     -17477.288     -17638.439     -17638.439      311.75657      311.75657      44179.74       44179.74      -813.34499     -813.34499    
Loop time of 111.415 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.775 ns/day, 30.949 hours/ns, 8.975 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    | 111.26     | 111.26     | 111.26     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022702   | 0.022702   | 0.022702   |   0.0 |  0.02
Output  | 6.1115e-05 | 6.1115e-05 | 6.1115e-05 |   0.0 |  0.00
Modify  | 0.12231    | 0.12231    | 0.12231    |   0.0 |  0.11
Other   |            | 0.01098    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6104 ave        6104 max        6104 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:       540644 ave      540644 max      540644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540644
Ave neighs/atom = 135.161
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.666836238217, Press = 3.30890343387358
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -17477.288     -17477.288     -17638.439     -17638.439      311.75657      311.75657      44179.74       44179.74      -813.34499     -813.34499    
     10000  -17472.137     -17472.137     -17634.699     -17634.699      314.4876       314.4876       44169.605      44169.605     -38.370036     -38.370036    
Loop time of 111.343 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.776 ns/day, 30.929 hours/ns, 8.981 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    | 111.19     | 111.19     | 111.19     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022609   | 0.022609   | 0.022609   |   0.0 |  0.02
Output  | 5.4032e-05 | 5.4032e-05 | 5.4032e-05 |   0.0 |  0.00
Modify  | 0.12249    | 0.12249    | 0.12249    |   0.0 |  0.11
Other   |            | 0.01119    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6088 ave        6088 max        6088 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:       540806 ave      540806 max      540806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540806
Ave neighs/atom = 135.2015
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.731130220482, Press = 4.51307219236503
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -17472.137     -17472.137     -17634.699     -17634.699      314.4876       314.4876       44169.605      44169.605     -38.370036     -38.370036    
     11000  -17474.546     -17474.546     -17634.707     -17634.707      309.84104      309.84104      44142.977      44142.977      977.00988      977.00988    
Loop time of 111.304 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.776 ns/day, 30.918 hours/ns, 8.984 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.15     | 111.15     | 111.15     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023671   | 0.023671   | 0.023671   |   0.0 |  0.02
Output  | 5.4152e-05 | 5.4152e-05 | 5.4152e-05 |   0.0 |  0.00
Modify  | 0.12239    | 0.12239    | 0.12239    |   0.0 |  0.11
Other   |            | 0.01127    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6160 ave        6160 max        6160 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:       540940 ave      540940 max      540940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540940
Ave neighs/atom = 135.235
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.939599275011, Press = 3.02369041749044
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -17474.546     -17474.546     -17634.707     -17634.707      309.84104      309.84104      44142.977      44142.977      977.00988      977.00988    
     12000  -17468.022     -17468.022     -17636.678     -17636.678      326.27617      326.27617      44119.592      44119.592      2036.5532      2036.5532    
Loop time of 111.305 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.776 ns/day, 30.918 hours/ns, 8.984 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.15     | 111.15     | 111.15     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022811   | 0.022811   | 0.022811   |   0.0 |  0.02
Output  | 5.2749e-05 | 5.2749e-05 | 5.2749e-05 |   0.0 |  0.00
Modify  | 0.12265    | 0.12265    | 0.12265    |   0.0 |  0.11
Other   |            | 0.01117    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6122 ave        6122 max        6122 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:       541174 ave      541174 max      541174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541174
Ave neighs/atom = 135.2935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.088057371859, Press = 5.44448260796991
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -17468.022     -17468.022     -17636.678     -17636.678      326.27617      326.27617      44119.592      44119.592      2036.5532      2036.5532    
     13000  -17476.449     -17476.449     -17636.809     -17636.809      310.22613      310.22613      44066.125      44066.125      4053.9999      4053.9999    
Loop time of 111.264 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.777 ns/day, 30.907 hours/ns, 8.988 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    | 111.11     | 111.11     | 111.11     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023089   | 0.023089   | 0.023089   |   0.0 |  0.02
Output  | 5.1457e-05 | 5.1457e-05 | 5.1457e-05 |   0.0 |  0.00
Modify  | 0.12255    | 0.12255    | 0.12255    |   0.0 |  0.11
Other   |            | 0.0112     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6186 ave        6186 max        6186 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:       541112 ave      541112 max      541112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541112
Ave neighs/atom = 135.278
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.171709614322, Press = 0.937886404393795
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -17476.449     -17476.449     -17636.809     -17636.809      310.22613      310.22613      44066.125      44066.125      4053.9999      4053.9999    
     14000  -17471.243     -17471.243     -17633.47      -17633.47       313.83939      313.83939      44135.188      44135.188      1633.1305      1633.1305    
Loop time of 111.432 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.775 ns/day, 30.953 hours/ns, 8.974 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    | 111.28     | 111.28     | 111.28     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022982   | 0.022982   | 0.022982   |   0.0 |  0.02
Output  | 0.00011936 | 0.00011936 | 0.00011936 |   0.0 |  0.00
Modify  | 0.12229    | 0.12229    | 0.12229    |   0.0 |  0.11
Other   |            | 0.01109    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6195 ave        6195 max        6195 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:       541274 ave      541274 max      541274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541274
Ave neighs/atom = 135.3185
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.304811768831, Press = -1.91022609397533
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -17471.243     -17471.243     -17633.47      -17633.47       313.83939      313.83939      44135.188      44135.188      1633.1305      1633.1305    
     15000  -17476.904     -17476.904     -17636.926     -17636.926      309.57253      309.57253      44138.261      44138.261      1037.1375      1037.1375    
Loop time of 111.27 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.776 ns/day, 30.908 hours/ns, 8.987 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    | 111.11     | 111.11     | 111.11     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023015   | 0.023015   | 0.023015   |   0.0 |  0.02
Output  | 6.3149e-05 | 6.3149e-05 | 6.3149e-05 |   0.0 |  0.00
Modify  | 0.12261    | 0.12261    | 0.12261    |   0.0 |  0.11
Other   |            | 0.01107    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6165 ave        6165 max        6165 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:       541028 ave      541028 max      541028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541028
Ave neighs/atom = 135.257
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.406583452425, Press = -1.89538110432754
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -17476.904     -17476.904     -17636.926     -17636.926      309.57253      309.57253      44138.261      44138.261      1037.1375      1037.1375    
     16000  -17472.097     -17472.097     -17636.039     -17636.039      317.15687      317.15687      44157.08       44157.08       502.32725      502.32725    
Loop time of 111.202 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.777 ns/day, 30.889 hours/ns, 8.993 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    | 111.05     | 111.05     | 111.05     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02286    | 0.02286    | 0.02286    |   0.0 |  0.02
Output  | 5.5965e-05 | 5.5965e-05 | 5.5965e-05 |   0.0 |  0.00
Modify  | 0.12235    | 0.12235    | 0.12235    |   0.0 |  0.11
Other   |            | 0.01109    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6129 ave        6129 max        6129 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:       540982 ave      540982 max      540982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540982
Ave neighs/atom = 135.2455
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.351470219982, Press = -3.54398620804076
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -17472.097     -17472.097     -17636.039     -17636.039      317.15687      317.15687      44157.08       44157.08       502.32725      502.32725    
     17000  -17476.128     -17476.128     -17635.552     -17635.552      308.41647      308.41647      44182.34       44182.34      -709.89028     -709.89028    
Loop time of 111.515 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.775 ns/day, 30.976 hours/ns, 8.967 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    | 111.36     | 111.36     | 111.36     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023038   | 0.023038   | 0.023038   |   0.0 |  0.02
Output  | 5.5685e-05 | 5.5685e-05 | 5.5685e-05 |   0.0 |  0.00
Modify  | 0.12265    | 0.12265    | 0.12265    |   0.0 |  0.11
Other   |            | 0.01118    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6164 ave        6164 max        6164 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:       540842 ave      540842 max      540842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540842
Ave neighs/atom = 135.2105
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.372233123637, Press = -6.33469845557042
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -17476.128     -17476.128     -17635.552     -17635.552      308.41647      308.41647      44182.34       44182.34      -709.89028     -709.89028    
     18000  -17472.969     -17472.969     -17634.66      -17634.66       312.80086      312.80086      44237.962      44237.962     -2814.5164     -2814.5164    
Loop time of 111.359 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.776 ns/day, 30.933 hours/ns, 8.980 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    | 111.2      | 111.2      | 111.2      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022811   | 0.022811   | 0.022811   |   0.0 |  0.02
Output  | 5.6636e-05 | 5.6636e-05 | 5.6636e-05 |   0.0 |  0.00
Modify  | 0.12262    | 0.12262    | 0.12262    |   0.0 |  0.11
Other   |            | 0.01108    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6107 ave        6107 max        6107 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:       540866 ave      540866 max      540866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540866
Ave neighs/atom = 135.2165
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.347973049945, Press = -5.88674075466289
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -17472.969     -17472.969     -17634.66      -17634.66       312.80086      312.80086      44237.962      44237.962     -2814.5164     -2814.5164    
     19000  -17475.537     -17475.537     -17634.408     -17634.408      307.3467       307.3467       44219.157      44219.157     -2151.2879     -2151.2879    
Loop time of 111.08 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.778 ns/day, 30.855 hours/ns, 9.003 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    | 110.92     | 110.92     | 110.92     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022819   | 0.022819   | 0.022819   |   0.0 |  0.02
Output  | 6.2468e-05 | 6.2468e-05 | 6.2468e-05 |   0.0 |  0.00
Modify  | 0.12247    | 0.12247    | 0.12247    |   0.0 |  0.11
Other   |            | 0.01112    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6119 ave        6119 max        6119 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:       540640 ave      540640 max      540640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540640
Ave neighs/atom = 135.16
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 = 313.339764718013, Press = -1.32753887198445
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -17475.537     -17475.537     -17634.408     -17634.408      307.3467       307.3467       44219.157      44219.157     -2151.2879     -2151.2879    
     20000  -17476.973     -17476.973     -17636.764     -17636.764      309.12522      309.12522      44200.07       44200.07      -1550.7561     -1550.7561    
Loop time of 111.189 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.777 ns/day, 30.886 hours/ns, 8.994 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    | 111.03     | 111.03     | 111.03     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022816   | 0.022816   | 0.022816   |   0.0 |  0.02
Output  | 5.3731e-05 | 5.3731e-05 | 5.3731e-05 |   0.0 |  0.00
Modify  | 0.12229    | 0.12229    | 0.12229    |   0.0 |  0.11
Other   |            | 0.01117    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6113 ave        6113 max        6113 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:       540648 ave      540648 max      540648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540648
Ave neighs/atom = 135.162
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.367989640366, Press = 0.240837147026842
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -17476.973     -17476.973     -17636.764     -17636.764      309.12522      309.12522      44200.07       44200.07      -1550.7561     -1550.7561    
     21000  -17470.436     -17470.436     -17633.098     -17633.098      314.68052      314.68052      44200.696      44200.696     -1156.9711     -1156.9711    
Loop time of 111.253 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.777 ns/day, 30.903 hours/ns, 8.989 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    | 111.1      | 111.1      | 111.1      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022915   | 0.022915   | 0.022915   |   0.0 |  0.02
Output  | 6.0774e-05 | 6.0774e-05 | 6.0774e-05 |   0.0 |  0.00
Modify  | 0.12248    | 0.12248    | 0.12248    |   0.0 |  0.11
Other   |            | 0.01105    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6155 ave        6155 max        6155 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:       540814 ave      540814 max      540814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540814
Ave neighs/atom = 135.2035
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.379856397203, Press = 1.57984249500623
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -17470.436     -17470.436     -17633.098     -17633.098      314.68052      314.68052      44200.696      44200.696     -1156.9711     -1156.9711    
     22000  -17477.31      -17477.31      -17638.369     -17638.369      311.5788       311.5788       44168.451      44168.451     -416.15636     -416.15636    
Loop time of 111.204 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.777 ns/day, 30.890 hours/ns, 8.993 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    | 111.05     | 111.05     | 111.05     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022679   | 0.022679   | 0.022679   |   0.0 |  0.02
Output  | 5.7749e-05 | 5.7749e-05 | 5.7749e-05 |   0.0 |  0.00
Modify  | 0.12243    | 0.12243    | 0.12243    |   0.0 |  0.11
Other   |            | 0.0111     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6096 ave        6096 max        6096 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:       540848 ave      540848 max      540848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540848
Ave neighs/atom = 135.212
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.40701493802, Press = 1.44722693712121
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -17477.31      -17477.31      -17638.369     -17638.369      311.5788       311.5788       44168.451      44168.451     -416.15636     -416.15636    
     23000  -17467.998     -17467.998     -17634.319     -17634.319      321.75948      321.75948      44157.025      44157.025      687.99994      687.99994    
Loop time of 111.102 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.778 ns/day, 30.862 hours/ns, 9.001 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    | 110.95     | 110.95     | 110.95     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022786   | 0.022786   | 0.022786   |   0.0 |  0.02
Output  | 5.9081e-05 | 5.9081e-05 | 5.9081e-05 |   0.0 |  0.00
Modify  | 0.12236    | 0.12236    | 0.12236    |   0.0 |  0.11
Other   |            | 0.01122    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6112 ave        6112 max        6112 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:       540852 ave      540852 max      540852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540852
Ave neighs/atom = 135.213
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.468430205746, Press = 2.03648798539797
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -17467.998     -17467.998     -17634.319     -17634.319      321.75948      321.75948      44157.025      44157.025      687.99994      687.99994    
     24000  -17474.574     -17474.574     -17637.693     -17637.693      315.56572      315.56572      44098.739      44098.739      2569.7641      2569.7641    
Loop time of 111.006 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.778 ns/day, 30.835 hours/ns, 9.009 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    | 110.85     | 110.85     | 110.85     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022679   | 0.022679   | 0.022679   |   0.0 |  0.02
Output  | 7.435e-05  | 7.435e-05  | 7.435e-05  |   0.0 |  0.00
Modify  | 0.12252    | 0.12252    | 0.12252    |   0.0 |  0.11
Other   |            | 0.01119    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6099 ave        6099 max        6099 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:       540998 ave      540998 max      540998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540998
Ave neighs/atom = 135.2495
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.500016983938, Press = 2.90108826084066
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -17474.574     -17474.574     -17637.693     -17637.693      315.56572      315.56572      44098.739      44098.739      2569.7641      2569.7641    
     25000  -17473.403     -17473.403     -17639.391     -17639.391      321.11648      321.11648      44110.791      44110.791      2106.1796      2106.1796    
Loop time of 111.302 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.776 ns/day, 30.917 hours/ns, 8.985 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    | 111.15     | 111.15     | 111.15     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022984   | 0.022984   | 0.022984   |   0.0 |  0.02
Output  | 5.5815e-05 | 5.5815e-05 | 5.5815e-05 |   0.0 |  0.00
Modify  | 0.12238    | 0.12238    | 0.12238    |   0.0 |  0.11
Other   |            | 0.01111    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6191 ave        6191 max        6191 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:       541208 ave      541208 max      541208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541208
Ave neighs/atom = 135.302
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.591419540195, Press = 0.0732161519516872
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -17473.403     -17473.403     -17639.391     -17639.391      321.11648      321.11648      44110.791      44110.791      2106.1796      2106.1796    
     26000  -17471.778     -17471.778     -17635.067     -17635.067      315.893        315.893        44134.605      44134.605      1476.6841      1476.6841    
Loop time of 111.086 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.778 ns/day, 30.857 hours/ns, 9.002 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    | 110.93     | 110.93     | 110.93     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022843   | 0.022843   | 0.022843   |   0.0 |  0.02
Output  | 5.9422e-05 | 5.9422e-05 | 5.9422e-05 |   0.0 |  0.00
Modify  | 0.12244    | 0.12244    | 0.12244    |   0.0 |  0.11
Other   |            | 0.01119    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6120 ave        6120 max        6120 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:       541056 ave      541056 max      541056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541056
Ave neighs/atom = 135.264
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.559878748765, Press = -0.670811239349261
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -17471.778     -17471.778     -17635.067     -17635.067      315.893        315.893        44134.605      44134.605      1476.6841      1476.6841    
     27000  -17472.027     -17472.027     -17635.378     -17635.378      316.01319      316.01319      44149.345      44149.345      827.5369       827.5369     
Loop time of 111.341 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.776 ns/day, 30.928 hours/ns, 8.981 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    | 111.18     | 111.18     | 111.18     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022893   | 0.022893   | 0.022893   |   0.0 |  0.02
Output  | 5.0596e-05 | 5.0596e-05 | 5.0596e-05 |   0.0 |  0.00
Modify  | 0.12261    | 0.12261    | 0.12261    |   0.0 |  0.11
Other   |            | 0.01105    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6133 ave        6133 max        6133 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:       540986 ave      540986 max      540986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540986
Ave neighs/atom = 135.2465
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.482924792681, Press = -1.6284823713838
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -17472.027     -17472.027     -17635.378     -17635.378      316.01319      316.01319      44149.345      44149.345      827.5369       827.5369     
     28000  -17474.452     -17474.452     -17638.286     -17638.286      316.94739      316.94739      44167.784      44167.784     -229.86353     -229.86353    
Loop time of 111.024 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.778 ns/day, 30.840 hours/ns, 9.007 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    | 110.87     | 110.87     | 110.87     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02265    | 0.02265    | 0.02265    |   0.0 |  0.02
Output  | 5.879e-05  | 5.879e-05  | 5.879e-05  |   0.0 |  0.00
Modify  | 0.12235    | 0.12235    | 0.12235    |   0.0 |  0.11
Other   |            | 0.01106    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6114 ave        6114 max        6114 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:       540966 ave      540966 max      540966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540966
Ave neighs/atom = 135.2415
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.448647024892, Press = -1.8877940835998
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -17474.452     -17474.452     -17638.286     -17638.286      316.94739      316.94739      44167.784      44167.784     -229.86353     -229.86353    
     29000  -17478.145     -17478.145     -17638.919     -17638.919      311.02705      311.02705      44174.621      44174.621     -731.36348     -731.36348    
Loop time of 111.489 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.775 ns/day, 30.969 hours/ns, 8.970 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    | 111.33     | 111.33     | 111.33     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023036   | 0.023036   | 0.023036   |   0.0 |  0.02
Output  | 7.6254e-05 | 7.6254e-05 | 7.6254e-05 |   0.0 |  0.00
Modify  | 0.12246    | 0.12246    | 0.12246    |   0.0 |  0.11
Other   |            | 0.01121    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6164 ave        6164 max        6164 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:       540864 ave      540864 max      540864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540864
Ave neighs/atom = 135.216
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.433142075761, Press = -2.28791837266618
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -17478.145     -17478.145     -17638.919     -17638.919      311.02705      311.02705      44174.621      44174.621     -731.36348     -731.36348    
     30000  -17471.881     -17471.881     -17634.312     -17634.312      314.23358      314.23358      44213.615      44213.615     -1824.2241     -1824.2241    
Loop time of 111.214 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.777 ns/day, 30.893 hours/ns, 8.992 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    | 111.06     | 111.06     | 111.06     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02266    | 0.02266    | 0.02266    |   0.0 |  0.02
Output  | 6.0644e-05 | 6.0644e-05 | 6.0644e-05 |   0.0 |  0.00
Modify  | 0.122      | 0.122      | 0.122      |   0.0 |  0.11
Other   |            | 0.01103    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6076 ave        6076 max        6076 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:       540942 ave      540942 max      540942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540942
Ave neighs/atom = 135.2355
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.379958911212, Press = -2.33178657718128
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -17471.881     -17471.881     -17634.312     -17634.312      314.23358      314.23358      44213.615      44213.615     -1824.2241     -1824.2241    
     31000  -17475.56      -17475.56      -17636.933     -17636.933      312.18527      312.18527      44273.329      44273.329     -4544.5994     -4544.5994    
Loop time of 111.117 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.778 ns/day, 30.866 hours/ns, 8.999 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    | 110.96     | 110.96     | 110.96     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022817   | 0.022817   | 0.022817   |   0.0 |  0.02
Output  | 5.1687e-05 | 5.1687e-05 | 5.1687e-05 |   0.0 |  0.00
Modify  | 0.12181    | 0.12181    | 0.12181    |   0.0 |  0.11
Other   |            | 0.01098    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6174 ave        6174 max        6174 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:       540834 ave      540834 max      540834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540834
Ave neighs/atom = 135.2085
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.284930125867, Press = -1.79607589977161
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 = 11 11 11
  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) = 5.371 | 5.371 | 5.371 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -17475.56      -17475.56      -17636.933     -17636.933      312.18527      312.18527      44273.329      44273.329     -4544.5994     -4544.5994    
     32000  -17476.202     -17476.202     -17634.452     -17634.452      306.14507      306.14507      44204.355      44204.355     -1577.4525     -1577.4525    
Loop time of 110.982 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.779 ns/day, 30.828 hours/ns, 9.010 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    | 110.83     | 110.83     | 110.83     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022842   | 0.022842   | 0.022842   |   0.0 |  0.02
Output  | 5.2629e-05 | 5.2629e-05 | 5.2629e-05 |   0.0 |  0.00
Modify  | 0.1215     | 0.1215     | 0.1215     |   0.0 |  0.11
Other   |            | 0.01091    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5993 ave        5993 max        5993 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:       540452 ave      540452 max      540452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540452
Ave neighs/atom = 135.113
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.252358042532, Press = 0.343074251530336
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -17476.202     -17476.202     -17634.452     -17634.452      306.14507      306.14507      44204.355      44204.355     -1577.4525     -1577.4525    
     33000  -17473.494     -17473.494     -17635.547     -17635.547      313.50399      313.50399      44190.319      44190.319     -935.05777     -935.05777    
Loop time of 110.851 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.779 ns/day, 30.792 hours/ns, 9.021 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    | 110.7      | 110.7      | 110.7      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022909   | 0.022909   | 0.022909   |   0.0 |  0.02
Output  | 5.8791e-05 | 5.8791e-05 | 5.8791e-05 |   0.0 |  0.00
Modify  | 0.12163    | 0.12163    | 0.12163    |   0.0 |  0.11
Other   |            | 0.01098    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6163 ave        6163 max        6163 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:       540754 ave      540754 max      540754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540754
Ave neighs/atom = 135.1885
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.206833295104, Press = 0.887313331152432
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -17473.494     -17473.494     -17635.547     -17635.547      313.50399      313.50399      44190.319      44190.319     -935.05777     -935.05777    
     34000  -17476.838     -17476.838     -17637.998     -17637.998      311.77443      311.77443      44172.816      44172.816     -518.16254     -518.16254    
Loop time of 110.975 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.779 ns/day, 30.826 hours/ns, 9.011 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    | 110.82     | 110.82     | 110.82     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022553   | 0.022553   | 0.022553   |   0.0 |  0.02
Output  | 5.7989e-05 | 5.7989e-05 | 5.7989e-05 |   0.0 |  0.00
Modify  | 0.12172    | 0.12172    | 0.12172    |   0.0 |  0.11
Other   |            | 0.01095    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6106 ave        6106 max        6106 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:       540872 ave      540872 max      540872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540872
Ave neighs/atom = 135.218
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 = 313.190811200026, Press = 1.20214903499015
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -17476.838     -17476.838     -17637.998     -17637.998      311.77443      311.77443      44172.816      44172.816     -518.16254     -518.16254    
     35000  -17471.385     -17471.385     -17633.5       -17633.5        313.62332      313.62332      44170.219      44170.219      103.23391      103.23391    
Loop time of 111.126 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.777 ns/day, 30.868 hours/ns, 8.999 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    | 110.97     | 110.97     | 110.97     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022709   | 0.022709   | 0.022709   |   0.0 |  0.02
Output  | 5.5415e-05 | 5.5415e-05 | 5.5415e-05 |   0.0 |  0.00
Modify  | 0.12139    | 0.12139    | 0.12139    |   0.0 |  0.11
Other   |            | 0.01097    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6104 ave        6104 max        6104 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:       540812 ave      540812 max      540812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540812
Ave neighs/atom = 135.203
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.193830141631, Press = 1.93284918559602
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -17471.385     -17471.385     -17633.5       -17633.5        313.62332      313.62332      44170.219      44170.219      103.23391      103.23391    
     36000  -17475.884     -17475.884     -17637.393     -17637.393      312.44982      312.44982      44120.82       44120.82       1664.1342      1664.1342    
Loop time of 111.192 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.777 ns/day, 30.887 hours/ns, 8.993 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    | 111.04     | 111.04     | 111.04     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022749   | 0.022749   | 0.022749   |   0.0 |  0.02
Output  | 6.1606e-05 | 6.1606e-05 | 6.1606e-05 |   0.0 |  0.00
Modify  | 0.12159    | 0.12159    | 0.12159    |   0.0 |  0.11
Other   |            | 0.01098    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6133 ave        6133 max        6133 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:       540826 ave      540826 max      540826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540826
Ave neighs/atom = 135.2065
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.225944774902, Press = 3.03886817018621
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -17475.884     -17475.884     -17637.393     -17637.393      312.44982      312.44982      44120.82       44120.82       1664.1342      1664.1342    
     37000  -17469.338     -17469.338     -17631.606     -17631.606      313.91772      313.91772      44130.741      44130.741      1920.1853      1920.1853    
Loop time of 111.493 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.775 ns/day, 30.970 hours/ns, 8.969 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    | 111.34     | 111.34     | 111.34     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022935   | 0.022935   | 0.022935   |   0.0 |  0.02
Output  | 5.7207e-05 | 5.7207e-05 | 5.7207e-05 |   0.0 |  0.00
Modify  | 0.12219    | 0.12219    | 0.12219    |   0.0 |  0.11
Other   |            | 0.01097    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6164 ave        6164 max        6164 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:       541060 ave      541060 max      541060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541060
Ave neighs/atom = 135.265
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.254849611219, Press = 1.14355040872969
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -17469.338     -17469.338     -17631.606     -17631.606      313.91772      313.91772      44130.741      44130.741      1920.1853      1920.1853    
     38000  -17474.426     -17474.426     -17633.85      -17633.85       308.41614      308.41614      44128.601      44128.601      1708.5305      1708.5305    
Loop time of 112.334 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.769 ns/day, 31.204 hours/ns, 8.902 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    | 112.18     | 112.18     | 112.18     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022975   | 0.022975   | 0.022975   |   0.0 |  0.02
Output  | 5.2068e-05 | 5.2068e-05 | 5.2068e-05 |   0.0 |  0.00
Modify  | 0.12273    | 0.12273    | 0.12273    |   0.0 |  0.11
Other   |            | 0.01099    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6110 ave        6110 max        6110 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:       541094 ave      541094 max      541094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541094
Ave neighs/atom = 135.2735
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
44166.5597574629

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0