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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.1465589627623562*${_u_distance}
variable latticeconst_converted equal 3.1465589627623562*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.14655896276236
Lattice spacing in x,y,z = 3.146559 3.146559 3.146559
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.46559 31.46559 31.46559)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (31.46559 31.46559 31.46559)
  create_atoms CPU = 0.000 seconds

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

kim_interactions Mo

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

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


mass          1 ${mass_converted}
mass          1 95.94

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

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

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_380272712420_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -13554.588     -13554.588     -13620         -13620          253.15         253.15         31153.556      31153.556      2242.6897      2242.6897    
      1000  -13487.912     -13487.912     -13559.462     -13559.462      276.90785      276.90785      31307.472      31307.472     -2232.9967     -2232.9967    
Loop time of 49.5736 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.743 ns/day, 13.770 hours/ns, 20.172 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    | 49.487     | 49.487     | 49.487     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019641   | 0.019641   | 0.019641   |   0.0 |  0.04
Output  | 9.9598e-05 | 9.9598e-05 | 9.9598e-05 |   0.0 |  0.00
Modify  | 0.060388   | 0.060388   | 0.060388   |   0.0 |  0.12
Other   |            | 0.006311   |            |       |  0.01

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

Total # of neighbors = 272000
Ave neighs/atom = 136
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13487.912     -13487.912     -13559.462     -13559.462      276.90785      276.90785      31307.472      31307.472     -2232.9967     -2232.9967    
      2000  -13486.418     -13486.418     -13552.492     -13552.492      255.71259      255.71259      31262.84       31262.84       2714.946       2714.946     
Loop time of 51.4736 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.679 ns/day, 14.298 hours/ns, 19.427 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.388     | 51.388     | 51.388     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019446   | 0.019446   | 0.019446   |   0.0 |  0.04
Output  | 4.4865e-05 | 4.4865e-05 | 4.4865e-05 |   0.0 |  0.00
Modify  | 0.059566   | 0.059566   | 0.059566   |   0.0 |  0.12
Other   |            | 0.006111   |            |       |  0.01

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

Total # of neighbors = 272046
Ave neighs/atom = 136.023
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13486.418     -13486.418     -13552.492     -13552.492      255.71259      255.71259      31262.84       31262.84       2714.946       2714.946     
      3000  -13489.388     -13489.388     -13552.929     -13552.929      245.91158      245.91158      31300.257      31300.257     -841.91983     -841.91983    
Loop time of 51.8094 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.668 ns/day, 14.391 hours/ns, 19.302 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.724     | 51.724     | 51.724     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019564   | 0.019564   | 0.019564   |   0.0 |  0.04
Output  | 3.7681e-05 | 3.7681e-05 | 3.7681e-05 |   0.0 |  0.00
Modify  | 0.059746   | 0.059746   | 0.059746   |   0.0 |  0.12
Other   |            | 0.0061     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272042 ave      272042 max      272042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272042
Ave neighs/atom = 136.021
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13489.388     -13489.388     -13552.929     -13552.929      245.91158      245.91158      31300.257      31300.257     -841.91983     -841.91983    
      4000  -13486.127     -13486.127     -13549.652     -13549.652      245.84743      245.84743      31286.817      31286.817      563.07526      563.07526    
Loop time of 51.6026 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.674 ns/day, 14.334 hours/ns, 19.379 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.517     | 51.517     | 51.517     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019423   | 0.019423   | 0.019423   |   0.0 |  0.04
Output  | 2.6741e-05 | 2.6741e-05 | 2.6741e-05 |   0.0 |  0.00
Modify  | 0.059615   | 0.059615   | 0.059615   |   0.0 |  0.12
Other   |            | 0.006123   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272038 ave      272038 max      272038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272038
Ave neighs/atom = 136.019
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13486.127     -13486.127     -13549.652     -13549.652      245.84743      245.84743      31286.817      31286.817      563.07526      563.07526    
      5000  -13489.733     -13489.733     -13553.293     -13553.293      245.9818       245.9818       31281.489      31281.489      538.43013      538.43013    
Loop time of 51.6827 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.672 ns/day, 14.356 hours/ns, 19.349 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.597     | 51.597     | 51.597     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019552   | 0.019552   | 0.019552   |   0.0 |  0.04
Output  | 3.2361e-05 | 3.2361e-05 | 3.2361e-05 |   0.0 |  0.00
Modify  | 0.060082   | 0.060082   | 0.060082   |   0.0 |  0.12
Other   |            | 0.006142   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5465 ave        5465 max        5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272054 ave      272054 max      272054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272054
Ave neighs/atom = 136.027
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 = 251.234028919573, Press = 23.8559790095901
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13489.733     -13489.733     -13553.293     -13553.293      245.9818       245.9818       31281.489      31281.489      538.43013      538.43013    
      6000  -13486.24      -13486.24      -13553.454     -13553.454      260.12486      260.12486      31322.046      31322.046     -2662.1466     -2662.1466    
Loop time of 51.7564 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.669 ns/day, 14.377 hours/ns, 19.321 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.669     | 51.669     | 51.669     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019404   | 0.019404   | 0.019404   |   0.0 |  0.04
Output  | 3.6709e-05 | 3.6709e-05 | 3.6709e-05 |   0.0 |  0.00
Modify  | 0.062209   | 0.062209   | 0.062209   |   0.0 |  0.12
Other   |            | 0.006168   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5457 ave        5457 max        5457 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272066 ave      272066 max      272066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272066
Ave neighs/atom = 136.033
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.726259070327, Press = -89.194288625547
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13486.24      -13486.24      -13553.454     -13553.454      260.12486      260.12486      31322.046      31322.046     -2662.1466     -2662.1466    
      7000  -13492.806     -13492.806     -13555.355     -13555.355      242.07306      242.07306      31248.65       31248.65       3088.9059      3088.9059    
Loop time of 51.7453 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.670 ns/day, 14.374 hours/ns, 19.325 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.657     | 51.657     | 51.657     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019356   | 0.019356   | 0.019356   |   0.0 |  0.04
Output  | 0.00019337 | 0.00019337 | 0.00019337 |   0.0 |  0.00
Modify  | 0.062117   | 0.062117   | 0.062117   |   0.0 |  0.12
Other   |            | 0.006136   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5456 ave        5456 max        5456 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:       272032 ave      272032 max      272032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272032
Ave neighs/atom = 136.016
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.052499848526, Press = -7.72753117875334
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13492.806     -13492.806     -13555.355     -13555.355      242.07306      242.07306      31248.65       31248.65       3088.9059      3088.9059    
      8000  -13487.625     -13487.625     -13552.971     -13552.971      252.89753      252.89753      31305.342      31305.342     -1153.8074     -1153.8074    
Loop time of 51.6996 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.671 ns/day, 14.361 hours/ns, 19.343 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.612     | 51.612     | 51.612     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01942    | 0.01942    | 0.01942    |   0.0 |  0.04
Output  | 3.7551e-05 | 3.7551e-05 | 3.7551e-05 |   0.0 |  0.00
Modify  | 0.062452   | 0.062452   | 0.062452   |   0.0 |  0.12
Other   |            | 0.006026   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272050 ave      272050 max      272050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272050
Ave neighs/atom = 136.025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.949107138246, Press = -11.0659468850218
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13487.625     -13487.625     -13552.971     -13552.971      252.89753      252.89753      31305.342      31305.342     -1153.8074     -1153.8074    
      9000  -13491.567     -13491.567     -13556.229     -13556.229      250.24761      250.24761      31277.4        31277.4        699.82142      699.82142    
Loop time of 51.5546 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.676 ns/day, 14.321 hours/ns, 19.397 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.467     | 51.467     | 51.467     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019445   | 0.019445   | 0.019445   |   0.0 |  0.04
Output  | 4.9544e-05 | 4.9544e-05 | 4.9544e-05 |   0.0 |  0.00
Modify  | 0.062125   | 0.062125   | 0.062125   |   0.0 |  0.12
Other   |            | 0.006036   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5470 ave        5470 max        5470 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272060 ave      272060 max      272060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272060
Ave neighs/atom = 136.03
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.875462534204, Press = -11.8915766312933
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13491.567     -13491.567     -13556.229     -13556.229      250.24761      250.24761      31277.4        31277.4        699.82142      699.82142    
     10000  -13487.41      -13487.41      -13552.646     -13552.646      252.47279      252.47279      31301.13       31301.13      -795.21619     -795.21619    
Loop time of 51.4623 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.679 ns/day, 14.295 hours/ns, 19.432 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.375     | 51.375     | 51.375     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01953    | 0.01953    | 0.01953    |   0.0 |  0.04
Output  | 4.8241e-05 | 4.8241e-05 | 4.8241e-05 |   0.0 |  0.00
Modify  | 0.062152   | 0.062152   | 0.062152   |   0.0 |  0.12
Other   |            | 0.005923   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272050 ave      272050 max      272050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272050
Ave neighs/atom = 136.025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 251.760589720281, Press = -4.82575004849149
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13487.41      -13487.41      -13552.646     -13552.646      252.47279      252.47279      31301.13       31301.13      -795.21619     -795.21619    
     11000  -13488.363     -13488.363     -13552.669     -13552.669      248.87375      248.87375      31287.469      31287.469      191.06072      191.06072    
Loop time of 51.4632 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.679 ns/day, 14.295 hours/ns, 19.431 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.375     | 51.375     | 51.375     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019791   | 0.019791   | 0.019791   |   0.0 |  0.04
Output  | 5.9553e-05 | 5.9553e-05 | 5.9553e-05 |   0.0 |  0.00
Modify  | 0.062426   | 0.062426   | 0.062426   |   0.0 |  0.12
Other   |            | 0.006019   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272028 ave      272028 max      272028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272028
Ave neighs/atom = 136.014
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 = 251.938573722097, Press = -14.7415222727784
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13488.363     -13488.363     -13552.669     -13552.669      248.87375      248.87375      31287.469      31287.469      191.06072      191.06072    
     12000  -13486.362     -13486.362     -13553.73      -13553.73       260.72119      260.72119      31265.747      31265.747      1928.9016      1928.9016    
Loop time of 51.6807 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.672 ns/day, 14.356 hours/ns, 19.350 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.592     | 51.592     | 51.592     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019772   | 0.019772   | 0.019772   |   0.0 |  0.04
Output  | 9.9338e-05 | 9.9338e-05 | 9.9338e-05 |   0.0 |  0.00
Modify  | 0.062732   | 0.062732   | 0.062732   |   0.0 |  0.12
Other   |            | 0.006058   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272046 ave      272046 max      272046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272046
Ave neighs/atom = 136.023
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.359830424308, Press = 4.18869711540248
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13486.362     -13486.362     -13553.73      -13553.73       260.72119      260.72119      31265.747      31265.747      1928.9016      1928.9016    
     13000  -13489.496     -13489.496     -13554.051     -13554.051      249.83631      249.83631      31301.974      31301.974     -1235.3225     -1235.3225    
Loop time of 51.4835 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.678 ns/day, 14.301 hours/ns, 19.424 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.396     | 51.396     | 51.396     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019401   | 0.019401   | 0.019401   |   0.0 |  0.04
Output  | 0.00010292 | 0.00010292 | 0.00010292 |   0.0 |  0.00
Modify  | 0.062061   | 0.062061   | 0.062061   |   0.0 |  0.12
Other   |            | 0.005995   |            |       |  0.01

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

Total # of neighbors = 272074
Ave neighs/atom = 136.037
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.546715587643, Press = -8.14387617868625
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13489.496     -13489.496     -13554.051     -13554.051      249.83631      249.83631      31301.974      31301.974     -1235.3225     -1235.3225    
     14000  -13488.336     -13488.336     -13555.589     -13555.589      260.27619      260.27619      31277.537      31277.537      796.27689      796.27689    
Loop time of 51.4232 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.680 ns/day, 14.284 hours/ns, 19.446 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.335     | 51.335     | 51.335     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019658   | 0.019658   | 0.019658   |   0.0 |  0.04
Output  | 6.9442e-05 | 6.9442e-05 | 6.9442e-05 |   0.0 |  0.00
Modify  | 0.062266   | 0.062266   | 0.062266   |   0.0 |  0.12
Other   |            | 0.006006   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272040 ave      272040 max      272040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272040
Ave neighs/atom = 136.02
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.65284136697, Press = -5.21436785973999
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13488.336     -13488.336     -13555.589     -13555.589      260.27619      260.27619      31277.537      31277.537      796.27689      796.27689    
     15000  -13486.514     -13486.514     -13552.067     -13552.067      253.6987       253.6987       31297.891      31297.891     -575.70548     -575.70548    
Loop time of 52.0972 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.658 ns/day, 14.471 hours/ns, 19.195 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.009     | 52.009     | 52.009     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019575   | 0.019575   | 0.019575   |   0.0 |  0.04
Output  | 5.0115e-05 | 5.0115e-05 | 5.0115e-05 |   0.0 |  0.00
Modify  | 0.062732   | 0.062732   | 0.062732   |   0.0 |  0.12
Other   |            | 0.006048   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5469 ave        5469 max        5469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272044 ave      272044 max      272044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272044
Ave neighs/atom = 136.022
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.715108753044, Press = -3.72646738849615
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13486.514     -13486.514     -13552.067     -13552.067      253.6987       253.6987       31297.891      31297.891     -575.70548     -575.70548    
     16000  -13487.219     -13487.219     -13554.148     -13554.148      259.02232      259.02232      31290.192      31290.192     -52.728639     -52.728639    
Loop time of 52.2012 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.655 ns/day, 14.500 hours/ns, 19.157 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.113     | 52.113     | 52.113     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019676   | 0.019676   | 0.019676   |   0.0 |  0.04
Output  | 3.4545e-05 | 3.4545e-05 | 3.4545e-05 |   0.0 |  0.00
Modify  | 0.062764   | 0.062764   | 0.062764   |   0.0 |  0.12
Other   |            | 0.006061   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272054 ave      272054 max      272054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272054
Ave neighs/atom = 136.027
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.81339044017, Press = -5.29380229033758
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13487.219     -13487.219     -13554.148     -13554.148      259.02232      259.02232      31290.192      31290.192     -52.728639     -52.728639    
     17000  -13489.339     -13489.339     -13555.156     -13555.156      254.71881      254.71881      31290.334      31290.334     -321.84941     -321.84941    
Loop time of 51.6229 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.674 ns/day, 14.340 hours/ns, 19.371 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    | 51.535     | 51.535     | 51.535     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019513   | 0.019513   | 0.019513   |   0.0 |  0.04
Output  | 3.701e-05  | 3.701e-05  | 3.701e-05  |   0.0 |  0.00
Modify  | 0.062352   | 0.062352   | 0.062352   |   0.0 |  0.12
Other   |            | 0.006023   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5469 ave        5469 max        5469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272042 ave      272042 max      272042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272042
Ave neighs/atom = 136.021
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.016615706639, Press = -1.72828604013749
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13489.339     -13489.339     -13555.156     -13555.156      254.71881      254.71881      31290.334      31290.334     -321.84941     -321.84941    
     18000  -13485.247     -13485.247     -13551.726     -13551.726      257.28038      257.28038      31303.57       31303.57      -1066.2809     -1066.2809    
Loop time of 51.7111 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.671 ns/day, 14.364 hours/ns, 19.338 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.624     | 51.624     | 51.624     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01946    | 0.01946    | 0.01946    |   0.0 |  0.04
Output  | 3.199e-05  | 3.199e-05  | 3.199e-05  |   0.0 |  0.00
Modify  | 0.061983   | 0.061983   | 0.061983   |   0.0 |  0.12
Other   |            | 0.005984   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5468 ave        5468 max        5468 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272032 ave      272032 max      272032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272032
Ave neighs/atom = 136.016
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.113767794568, Press = -6.60378370493013
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13485.247     -13485.247     -13551.726     -13551.726      257.28038      257.28038      31303.57       31303.57      -1066.2809     -1066.2809    
     19000  -13488.348     -13488.348     -13552.765     -13552.765      249.30261      249.30261      31260.034      31260.034      2585.1902      2585.1902    
Loop time of 51.5547 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.676 ns/day, 14.321 hours/ns, 19.397 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.467     | 51.467     | 51.467     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019345   | 0.019345   | 0.019345   |   0.0 |  0.04
Output  | 4.8331e-05 | 4.8331e-05 | 4.8331e-05 |   0.0 |  0.00
Modify  | 0.06195    | 0.06195    | 0.06195    |   0.0 |  0.12
Other   |            | 0.00597    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5461 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272058 ave      272058 max      272058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272058
Ave neighs/atom = 136.029
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.09369146512, Press = -0.979673451779886
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -13488.348     -13488.348     -13552.765     -13552.765      249.30261      249.30261      31260.034      31260.034      2585.1902      2585.1902    
     20000  -13490.853     -13490.853     -13554.207     -13554.207      245.18648      245.18648      31319.789      31319.789     -2646.4724     -2646.4724    
Loop time of 51.8813 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.665 ns/day, 14.411 hours/ns, 19.275 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.794     | 51.794     | 51.794     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019421   | 0.019421   | 0.019421   |   0.0 |  0.04
Output  | 3.7351e-05 | 3.7351e-05 | 3.7351e-05 |   0.0 |  0.00
Modify  | 0.06227    | 0.06227    | 0.06227    |   0.0 |  0.12
Other   |            | 0.005988   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5461 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272042 ave      272042 max      272042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272042
Ave neighs/atom = 136.021
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.060541160359, Press = -4.17106422652569
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -13490.853     -13490.853     -13554.207     -13554.207      245.18648      245.18648      31319.789      31319.789     -2646.4724     -2646.4724    
     21000  -13487.959     -13487.959     -13552.655     -13552.655      250.37686      250.37686      31246.656      31246.656      3596.6709      3596.6709    
Loop time of 52.3204 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.651 ns/day, 14.533 hours/ns, 19.113 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.232     | 52.232     | 52.232     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019576   | 0.019576   | 0.019576   |   0.0 |  0.04
Output  | 4.5216e-05 | 4.5216e-05 | 4.5216e-05 |   0.0 |  0.00
Modify  | 0.062616   | 0.062616   | 0.062616   |   0.0 |  0.12
Other   |            | 0.00603    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5468 ave        5468 max        5468 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272032 ave      272032 max      272032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272032
Ave neighs/atom = 136.016
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.895968033053, Press = -3.11116328169799
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -13487.959     -13487.959     -13552.655     -13552.655      250.37686      250.37686      31246.656      31246.656      3596.6709      3596.6709    
     22000  -13488.86      -13488.86      -13554.713     -13554.713      254.85906      254.85906      31311.061      31311.061     -1911.2366     -1911.2366    
Loop time of 52.0033 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.661 ns/day, 14.445 hours/ns, 19.230 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.915     | 51.915     | 51.915     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019534   | 0.019534   | 0.019534   |   0.0 |  0.04
Output  | 4.1418e-05 | 4.1418e-05 | 4.1418e-05 |   0.0 |  0.00
Modify  | 0.062413   | 0.062413   | 0.062413   |   0.0 |  0.12
Other   |            | 0.006006   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272094 ave      272094 max      272094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272094
Ave neighs/atom = 136.047
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.827979725671, Press = -1.04271031322249
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -13488.86      -13488.86      -13554.713     -13554.713      254.85906      254.85906      31311.061      31311.061     -1911.2366     -1911.2366    
     23000  -13489.475     -13489.475     -13554.969     -13554.969      253.46611      253.46611      31286.728      31286.728      14.16554       14.16554     
Loop time of 51.6023 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.674 ns/day, 14.334 hours/ns, 19.379 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.515     | 51.515     | 51.515     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019377   | 0.019377   | 0.019377   |   0.0 |  0.04
Output  | 5.6256e-05 | 5.6256e-05 | 5.6256e-05 |   0.0 |  0.00
Modify  | 0.062088   | 0.062088   | 0.062088   |   0.0 |  0.12
Other   |            | 0.006016   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272030 ave      272030 max      272030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272030
Ave neighs/atom = 136.015
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.739780409175, Press = -3.91130758333075
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -13489.475     -13489.475     -13554.969     -13554.969      253.46611      253.46611      31286.728      31286.728      14.16554       14.16554     
     24000  -13487.217     -13487.217     -13551.267     -13551.267      247.88044      247.88044      31290.302      31290.302      130.52346      130.52346    
Loop time of 52.0975 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.658 ns/day, 14.472 hours/ns, 19.195 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.009     | 52.009     | 52.009     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019647   | 0.019647   | 0.019647   |   0.0 |  0.04
Output  | 3.5347e-05 | 3.5347e-05 | 3.5347e-05 |   0.0 |  0.00
Modify  | 0.062431   | 0.062431   | 0.062431   |   0.0 |  0.12
Other   |            | 0.006054   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272040 ave      272040 max      272040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272040
Ave neighs/atom = 136.02
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.704427479531, Press = -1.40953991462327
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -13487.217     -13487.217     -13551.267     -13551.267      247.88044      247.88044      31290.302      31290.302      130.52346      130.52346    
     25000  -13488.043     -13488.043     -13554.589     -13554.589      257.54197      257.54197      31300.167      31300.167     -904.47853     -904.47853    
Loop time of 52.3731 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.650 ns/day, 14.548 hours/ns, 19.094 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.285     | 52.285     | 52.285     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01954    | 0.01954    | 0.01954    |   0.0 |  0.04
Output  | 2.4336e-05 | 2.4336e-05 | 2.4336e-05 |   0.0 |  0.00
Modify  | 0.06249    | 0.06249    | 0.06249    |   0.0 |  0.12
Other   |            | 0.006038   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5465 ave        5465 max        5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272090 ave      272090 max      272090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272090
Ave neighs/atom = 136.045
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.624782190873, Press = -3.3413093633373
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -13488.043     -13488.043     -13554.589     -13554.589      257.54197      257.54197      31300.167      31300.167     -904.47853     -904.47853    
     26000  -13487.926     -13487.926     -13553.755     -13553.755      254.7662       254.7662       31276.052      31276.052      1219.9858      1219.9858    
Loop time of 51.9377 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.664 ns/day, 14.427 hours/ns, 19.254 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.85      | 51.85      | 51.85      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019509   | 0.019509   | 0.019509   |   0.0 |  0.04
Output  | 4.8331e-05 | 4.8331e-05 | 4.8331e-05 |   0.0 |  0.00
Modify  | 0.06215    | 0.06215    | 0.06215    |   0.0 |  0.12
Other   |            | 0.006022   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5466 ave        5466 max        5466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272046 ave      272046 max      272046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272046
Ave neighs/atom = 136.023
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.660610372431, Press = -0.366369065023924
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -13487.926     -13487.926     -13553.755     -13553.755      254.7662       254.7662       31276.052      31276.052      1219.9858      1219.9858    
     27000  -13487.949     -13487.949     -13551.686     -13551.686      246.66857      246.66857      31332.278      31332.278     -3375.6703     -3375.6703    
Loop time of 51.8465 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.666 ns/day, 14.402 hours/ns, 19.288 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.758     | 51.758     | 51.758     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019677   | 0.019677   | 0.019677   |   0.0 |  0.04
Output  | 3.9856e-05 | 3.9856e-05 | 3.9856e-05 |   0.0 |  0.00
Modify  | 0.062438   | 0.062438   | 0.062438   |   0.0 |  0.12
Other   |            | 0.006049   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272054 ave      272054 max      272054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272054
Ave neighs/atom = 136.027
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.654578321542, Press = -4.29729586926714
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -13487.949     -13487.949     -13551.686     -13551.686      246.66857      246.66857      31332.278      31332.278     -3375.6703     -3375.6703    
     28000  -13488.153     -13488.153     -13554.201     -13554.201      255.61285      255.61285      31262.663      31262.663      2084.172       2084.172     
Loop time of 52.2855 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.652 ns/day, 14.524 hours/ns, 19.126 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.197     | 52.197     | 52.197     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019584   | 0.019584   | 0.019584   |   0.0 |  0.04
Output  | 4.3281e-05 | 4.3281e-05 | 4.3281e-05 |   0.0 |  0.00
Modify  | 0.062629   | 0.062629   | 0.062629   |   0.0 |  0.12
Other   |            | 0.006044   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5466 ave        5466 max        5466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272048 ave      272048 max      272048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272048
Ave neighs/atom = 136.024
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.708470668571, Press = -1.31450307185647
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -13488.153     -13488.153     -13554.201     -13554.201      255.61285      255.61285      31262.663      31262.663      2084.172       2084.172     
     29000  -13485.529     -13485.529     -13551.247     -13551.247      254.33709      254.33709      31302.705      31302.705     -800.85708     -800.85708    
Loop time of 52.0955 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.658 ns/day, 14.471 hours/ns, 19.196 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.007     | 52.007     | 52.007     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019638   | 0.019638   | 0.019638   |   0.0 |  0.04
Output  | 4.248e-05  | 4.248e-05  | 4.248e-05  |   0.0 |  0.00
Modify  | 0.06252    | 0.06252    | 0.06252    |   0.0 |  0.12
Other   |            | 0.006054   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272064 ave      272064 max      272064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272064
Ave neighs/atom = 136.032
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.739239385748, Press = -1.7607732995838
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -13485.529     -13485.529     -13551.247     -13551.247      254.33709      254.33709      31302.705      31302.705     -800.85708     -800.85708    
     30000  -13488.571     -13488.571     -13554.512     -13554.512      255.20007      255.20007      31273.296      31273.296      1100.3168      1100.3168    
Loop time of 51.7885 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.668 ns/day, 14.386 hours/ns, 19.309 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.701     | 51.701     | 51.701     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019464   | 0.019464   | 0.019464   |   0.0 |  0.04
Output  | 4.0456e-05 | 4.0456e-05 | 4.0456e-05 |   0.0 |  0.00
Modify  | 0.062109   | 0.062109   | 0.062109   |   0.0 |  0.12
Other   |            | 0.00604    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272042 ave      272042 max      272042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272042
Ave neighs/atom = 136.021
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.860055538916, Press = -1.94680010583409
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -13488.571     -13488.571     -13554.512     -13554.512      255.20007      255.20007      31273.296      31273.296      1100.3168      1100.3168    
     31000  -13485.802     -13485.802     -13551.992     -13551.992      256.16128      256.16128      31334.615      31334.615     -3501.8641     -3501.8641    
Loop time of 52.0839 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.659 ns/day, 14.468 hours/ns, 19.200 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.996     | 51.996     | 51.996     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019435   | 0.019435   | 0.019435   |   0.0 |  0.04
Output  | 3.9846e-05 | 3.9846e-05 | 3.9846e-05 |   0.0 |  0.00
Modify  | 0.062449   | 0.062449   | 0.062449   |   0.0 |  0.12
Other   |            | 0.006043   |            |       |  0.01

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

Total # of neighbors = 272050
Ave neighs/atom = 136.025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.905172142432, Press = -1.00559221103243
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -13485.802     -13485.802     -13551.992     -13551.992      256.16128      256.16128      31334.615      31334.615     -3501.8641     -3501.8641    
     32000  -13491.154     -13491.154     -13555.431     -13555.431      248.75711      248.75711      31249.114      31249.114      3071.908       3071.908     
Loop time of 51.8391 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.667 ns/day, 14.400 hours/ns, 19.290 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.752     | 51.752     | 51.752     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019293   | 0.019293   | 0.019293   |   0.0 |  0.04
Output  | 2.4636e-05 | 2.4636e-05 | 2.4636e-05 |   0.0 |  0.00
Modify  | 0.062218   | 0.062218   | 0.062218   |   0.0 |  0.12
Other   |            | 0.006013   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272044 ave      272044 max      272044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272044
Ave neighs/atom = 136.022
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.865757925584, Press = -3.65194127152851
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -13491.154     -13491.154     -13555.431     -13555.431      248.75711      248.75711      31249.114      31249.114      3071.908       3071.908     
     33000  -13487.254     -13487.254     -13553.491     -13553.491      256.34132      256.34132      31302.68       31302.68      -1046.5239     -1046.5239    
Loop time of 51.7291 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.670 ns/day, 14.369 hours/ns, 19.331 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.642     | 51.642     | 51.642     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019186   | 0.019186   | 0.019186   |   0.0 |  0.04
Output  | 4.4093e-05 | 4.4093e-05 | 4.4093e-05 |   0.0 |  0.00
Modify  | 0.062075   | 0.062075   | 0.062075   |   0.0 |  0.12
Other   |            | 0.00599    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5465 ave        5465 max        5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272034 ave      272034 max      272034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272034
Ave neighs/atom = 136.017
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.825499651023, Press = 0.155369904082808
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -13487.254     -13487.254     -13553.491     -13553.491      256.34132      256.34132      31302.68       31302.68      -1046.5239     -1046.5239    
     34000  -13490.375     -13490.375     -13555.021     -13555.021      250.18501      250.18501      31292.784      31292.784     -452.81967     -452.81967    
Loop time of 52.086 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.659 ns/day, 14.468 hours/ns, 19.199 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.998     | 51.998     | 51.998     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019382   | 0.019382   | 0.019382   |   0.0 |  0.04
Output  | 4.6738e-05 | 4.6738e-05 | 4.6738e-05 |   0.0 |  0.00
Modify  | 0.062565   | 0.062565   | 0.062565   |   0.0 |  0.12
Other   |            | 0.006021   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272052 ave      272052 max      272052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272052
Ave neighs/atom = 136.026
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.801679937126, Press = -2.5659245552361
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -13490.375     -13490.375     -13555.021     -13555.021      250.18501      250.18501      31292.784      31292.784     -452.81967     -452.81967    
     35000  -13487.726     -13487.726     -13554.261     -13554.261      257.49763      257.49763      31287.16       31287.16       200.55628      200.55628    
Loop time of 52.0953 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.658 ns/day, 14.471 hours/ns, 19.196 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.008     | 52.008     | 52.008     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019285   | 0.019285   | 0.019285   |   0.0 |  0.04
Output  | 4.0757e-05 | 4.0757e-05 | 4.0757e-05 |   0.0 |  0.00
Modify  | 0.062401   | 0.062401   | 0.062401   |   0.0 |  0.12
Other   |            | 0.006026   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5470 ave        5470 max        5470 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272046 ave      272046 max      272046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272046
Ave neighs/atom = 136.023
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.814943722501, Press = -0.629823328816216
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -13487.726     -13487.726     -13554.261     -13554.261      257.49763      257.49763      31287.16       31287.16       200.55628      200.55628    
     36000  -13488.298     -13488.298     -13553.623     -13553.623      252.81314      252.81314      31303.251      31303.251     -1171.7017     -1171.7017    
Loop time of 51.8076 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.668 ns/day, 14.391 hours/ns, 19.302 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.72      | 51.72      | 51.72      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019276   | 0.019276   | 0.019276   |   0.0 |  0.04
Output  | 3.3563e-05 | 3.3563e-05 | 3.3563e-05 |   0.0 |  0.00
Modify  | 0.062119   | 0.062119   | 0.062119   |   0.0 |  0.12
Other   |            | 0.006016   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272058 ave      272058 max      272058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272058
Ave neighs/atom = 136.029
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.813819781768, Press = -1.83627154249527
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -13488.298     -13488.298     -13553.623     -13553.623      252.81314      252.81314      31303.251      31303.251     -1171.7017     -1171.7017    
     37000  -13487.627     -13487.627     -13552.901     -13552.901      252.61519      252.61519      31271.367      31271.367      1656.247       1656.247     
Loop time of 52.1326 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.657 ns/day, 14.481 hours/ns, 19.182 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.044     | 52.044     | 52.044     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019488   | 0.019488   | 0.019488   |   0.0 |  0.04
Output  | 4.4894e-05 | 4.4894e-05 | 4.4894e-05 |   0.0 |  0.00
Modify  | 0.062661   | 0.062661   | 0.062661   |   0.0 |  0.12
Other   |            | 0.006045   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5466 ave        5466 max        5466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272044 ave      272044 max      272044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272044
Ave neighs/atom = 136.022
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.84141887799, Press = -1.3178934642396
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -13487.627     -13487.627     -13552.901     -13552.901      252.61519      252.61519      31271.367      31271.367      1656.247       1656.247     
     38000  -13489.518     -13489.518     -13553.572     -13553.572      247.89789      247.89789      31321.18       31321.18      -2810.0526     -2810.0526    
Loop time of 51.8171 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.667 ns/day, 14.394 hours/ns, 19.299 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.729     | 51.729     | 51.729     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019341   | 0.019341   | 0.019341   |   0.0 |  0.04
Output  | 3.7421e-05 | 3.7421e-05 | 3.7421e-05 |   0.0 |  0.00
Modify  | 0.062196   | 0.062196   | 0.062196   |   0.0 |  0.12
Other   |            | 0.006024   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272064 ave      272064 max      272064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272064
Ave neighs/atom = 136.032
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.783259077781, Press = -0.747068649235663
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -13489.518     -13489.518     -13553.572     -13553.572      247.89789      247.89789      31321.18       31321.18      -2810.0526     -2810.0526    
     39000  -13488.401     -13488.401     -13553.45      -13553.45       251.74586      251.74586      31264.153      31264.153      2127.9716      2127.9716    
Loop time of 51.9509 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.663 ns/day, 14.431 hours/ns, 19.249 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.863     | 51.863     | 51.863     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019342   | 0.019342   | 0.019342   |   0.0 |  0.04
Output  | 3.6489e-05 | 3.6489e-05 | 3.6489e-05 |   0.0 |  0.00
Modify  | 0.062361   | 0.062361   | 0.062361   |   0.0 |  0.12
Other   |            | 0.006014   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5469 ave        5469 max        5469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272034 ave      272034 max      272034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272034
Ave neighs/atom = 136.017
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.831911070391, Press = -2.62993086295268
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -13488.401     -13488.401     -13553.45      -13553.45       251.74586      251.74586      31264.153      31264.153      2127.9716      2127.9716    
     40000  -13484.325     -13484.325     -13552.999     -13552.999      265.77381      265.77381      31300.203      31300.203     -781.70048     -781.70048    
Loop time of 52.2031 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.655 ns/day, 14.501 hours/ns, 19.156 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.115     | 52.115     | 52.115     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019427   | 0.019427   | 0.019427   |   0.0 |  0.04
Output  | 2.8163e-05 | 2.8163e-05 | 2.8163e-05 |   0.0 |  0.00
Modify  | 0.062566   | 0.062566   | 0.062566   |   0.0 |  0.12
Other   |            | 0.006029   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272062 ave      272062 max      272062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272062
Ave neighs/atom = 136.031
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.895831664975, Press = -0.0399865512872969
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -13484.325     -13484.325     -13552.999     -13552.999      265.77381      265.77381      31300.203      31300.203     -781.70048     -781.70048    
     41000  -13488.456     -13488.456     -13553.911     -13553.911      253.31839      253.31839      31294.813      31294.813     -333.77883     -333.77883    
Loop time of 51.8378 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.667 ns/day, 14.399 hours/ns, 19.291 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.75      | 51.75      | 51.75      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019311   | 0.019311   | 0.019311   |   0.0 |  0.04
Output  | 4.4173e-05 | 4.4173e-05 | 4.4173e-05 |   0.0 |  0.00
Modify  | 0.062236   | 0.062236   | 0.062236   |   0.0 |  0.12
Other   |            | 0.006003   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5464 ave        5464 max        5464 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272042 ave      272042 max      272042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272042
Ave neighs/atom = 136.021
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.926194771529, Press = -1.65390541806664
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -13488.456     -13488.456     -13553.911     -13553.911      253.31839      253.31839      31294.813      31294.813     -333.77883     -333.77883    
     42000  -13485.993     -13485.993     -13551.884     -13551.884      255.00582      255.00582      31277.11       31277.11       1335.7947      1335.7947    
Loop time of 51.8486 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.666 ns/day, 14.402 hours/ns, 19.287 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.761     | 51.761     | 51.761     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019318   | 0.019318   | 0.019318   |   0.0 |  0.04
Output  | 3.5306e-05 | 3.5306e-05 | 3.5306e-05 |   0.0 |  0.00
Modify  | 0.062052   | 0.062052   | 0.062052   |   0.0 |  0.12
Other   |            | 0.006015   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5465 ave        5465 max        5465 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272042 ave      272042 max      272042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272042
Ave neighs/atom = 136.021
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.957401396914, Press = -0.708412908509261
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -13485.993     -13485.993     -13551.884     -13551.884      255.00582      255.00582      31277.11       31277.11       1335.7947      1335.7947    
     43000  -13490.277     -13490.277     -13555.617     -13555.617      252.87327      252.87327      31313.316      31313.316     -2214.667      -2214.667     
Loop time of 52.1263 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.658 ns/day, 14.480 hours/ns, 19.184 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.039     | 52.039     | 52.039     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019408   | 0.019408   | 0.019408   |   0.0 |  0.04
Output  | 3.2592e-05 | 3.2592e-05 | 3.2592e-05 |   0.0 |  0.00
Modify  | 0.062337   | 0.062337   | 0.062337   |   0.0 |  0.12
Other   |            | 0.005992   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272060 ave      272060 max      272060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272060
Ave neighs/atom = 136.03
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.933504241229, Press = -1.33062031124634
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -13490.277     -13490.277     -13555.617     -13555.617      252.87327      252.87327      31313.316      31313.316     -2214.667      -2214.667     
     44000  -13487.458     -13487.458     -13552.493     -13552.493      251.68924      251.68924      31261.264      31261.264      2478.8379      2478.8379    
Loop time of 52.095 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.659 ns/day, 14.471 hours/ns, 19.196 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.007     | 52.007     | 52.007     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019312   | 0.019312   | 0.019312   |   0.0 |  0.04
Output  | 3.4705e-05 | 3.4705e-05 | 3.4705e-05 |   0.0 |  0.00
Modify  | 0.062291   | 0.062291   | 0.062291   |   0.0 |  0.12
Other   |            | 0.006017   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272036 ave      272036 max      272036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272036
Ave neighs/atom = 136.018
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.910394293026, Press = -1.59815506421497
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -13487.458     -13487.458     -13552.493     -13552.493      251.68924      251.68924      31261.264      31261.264      2478.8379      2478.8379    
     45000  -13486.547     -13486.547     -13552.939     -13552.939      256.94689      256.94689      31309.579      31309.579     -1475.6872     -1475.6872    
Loop time of 51.8507 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.666 ns/day, 14.403 hours/ns, 19.286 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.763     | 51.763     | 51.763     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019364   | 0.019364   | 0.019364   |   0.0 |  0.04
Output  | 3.6078e-05 | 3.6078e-05 | 3.6078e-05 |   0.0 |  0.00
Modify  | 0.062355   | 0.062355   | 0.062355   |   0.0 |  0.12
Other   |            | 0.00602    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5468 ave        5468 max        5468 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272088 ave      272088 max      272088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272088
Ave neighs/atom = 136.044
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.863407205533, Press = -0.0769761015308406
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -13486.547     -13486.547     -13552.939     -13552.939      256.94689      256.94689      31309.579      31309.579     -1475.6872     -1475.6872    
     46000  -13488.915     -13488.915     -13554.285     -13554.285      252.98857      252.98857      31284.991      31284.991      371.60348      371.60348    
Loop time of 52.1341 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.657 ns/day, 14.482 hours/ns, 19.181 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.046     | 52.046     | 52.046     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019488   | 0.019488   | 0.019488   |   0.0 |  0.04
Output  | 4.1017e-05 | 4.1017e-05 | 4.1017e-05 |   0.0 |  0.00
Modify  | 0.062469   | 0.062469   | 0.062469   |   0.0 |  0.12
Other   |            | 0.006045   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272062 ave      272062 max      272062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272062
Ave neighs/atom = 136.031
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.871112460066, Press = -1.59062187325067
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     46000  -13488.915     -13488.915     -13554.285     -13554.285      252.98857      252.98857      31284.991      31284.991      371.60348      371.60348    
     47000  -13488.409     -13488.409     -13552.815     -13552.815      249.25722      249.25722      31285.799      31285.799      333.47896      333.47896    
Loop time of 52.1007 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.658 ns/day, 14.472 hours/ns, 19.194 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.013     | 52.013     | 52.013     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019447   | 0.019447   | 0.019447   |   0.0 |  0.04
Output  | 2.3855e-05 | 2.3855e-05 | 2.3855e-05 |   0.0 |  0.00
Modify  | 0.062414   | 0.062414   | 0.062414   |   0.0 |  0.12
Other   |            | 0.006036   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272034 ave      272034 max      272034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272034
Ave neighs/atom = 136.017
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.924196786326, Press = -0.866199962694869
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     47000  -13488.409     -13488.409     -13552.815     -13552.815      249.25722      249.25722      31285.799      31285.799      333.47896      333.47896    
     48000  -13485.33      -13485.33      -13553.03      -13553.03       262.00534      262.00534      31296.316      31296.316     -361.47948     -361.47948    
Loop time of 51.7587 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.669 ns/day, 14.377 hours/ns, 19.320 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.671     | 51.671     | 51.671     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01931    | 0.01931    | 0.01931    |   0.0 |  0.04
Output  | 3.0618e-05 | 3.0618e-05 | 3.0618e-05 |   0.0 |  0.00
Modify  | 0.062334   | 0.062334   | 0.062334   |   0.0 |  0.12
Other   |            | 0.006005   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5463 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272060 ave      272060 max      272060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272060
Ave neighs/atom = 136.03
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.958397352237, Press = -0.853267558500897
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     48000  -13485.33      -13485.33      -13553.03      -13553.03       262.00534      262.00534      31296.316      31296.316     -361.47948     -361.47948    
     49000  -13488.103     -13488.103     -13553.088     -13553.088      251.49685      251.49685      31286.336      31286.336      258.83608      258.83608    
Loop time of 51.8695 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.666 ns/day, 14.408 hours/ns, 19.279 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.782     | 51.782     | 51.782     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019439   | 0.019439   | 0.019439   |   0.0 |  0.04
Output  | 3.0378e-05 | 3.0378e-05 | 3.0378e-05 |   0.0 |  0.00
Modify  | 0.062177   | 0.062177   | 0.062177   |   0.0 |  0.12
Other   |            | 0.006002   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5469 ave        5469 max        5469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272056 ave      272056 max      272056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272056
Ave neighs/atom = 136.028
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.969299619241, Press = -1.09765404333274
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     49000  -13488.103     -13488.103     -13553.088     -13553.088      251.49685      251.49685      31286.336      31286.336      258.83608      258.83608    
     50000  -13488.238     -13488.238     -13553.75      -13553.75       253.539        253.539        31292.3        31292.3       -210.80384     -210.80384    
Loop time of 51.9762 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.662 ns/day, 14.438 hours/ns, 19.240 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.889     | 51.889     | 51.889     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019319   | 0.019319   | 0.019319   |   0.0 |  0.04
Output  | 3.0808e-05 | 3.0808e-05 | 3.0808e-05 |   0.0 |  0.00
Modify  | 0.062209   | 0.062209   | 0.062209   |   0.0 |  0.12
Other   |            | 0.006002   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272046 ave      272046 max      272046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272046
Ave neighs/atom = 136.023
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.002671917414, Press = -1.02341324760902
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     50000  -13488.238     -13488.238     -13553.75      -13553.75       253.539        253.539        31292.3        31292.3       -210.80384     -210.80384    
     51000  -13488.867     -13488.867     -13555.307     -13555.307      257.12991      257.12991      31289.605      31289.605     -177.25022     -177.25022    
Loop time of 52.2269 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.654 ns/day, 14.507 hours/ns, 19.147 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.138     | 52.138     | 52.138     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019497   | 0.019497   | 0.019497   |   0.0 |  0.04
Output  | 3.0146e-05 | 3.0146e-05 | 3.0146e-05 |   0.0 |  0.00
Modify  | 0.06294    | 0.06294    | 0.06294    |   0.0 |  0.12
Other   |            | 0.006043   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272036 ave      272036 max      272036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272036
Ave neighs/atom = 136.018
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.986851797466, Press = -1.22165188887773
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     51000  -13488.867     -13488.867     -13555.307     -13555.307      257.12991      257.12991      31289.605      31289.605     -177.25022     -177.25022    
     52000  -13489.337     -13489.337     -13554.72      -13554.72       253.03849      253.03849      31284.633      31284.633      164.47617      164.47617    
Loop time of 52.049 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.660 ns/day, 14.458 hours/ns, 19.213 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.961     | 51.961     | 51.961     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019323   | 0.019323   | 0.019323   |   0.0 |  0.04
Output  | 4.8061e-05 | 4.8061e-05 | 4.8061e-05 |   0.0 |  0.00
Modify  | 0.062292   | 0.062292   | 0.062292   |   0.0 |  0.12
Other   |            | 0.006004   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272050 ave      272050 max      272050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272050
Ave neighs/atom = 136.025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.992752656929, Press = -0.605551239196181
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     52000  -13489.337     -13489.337     -13554.72      -13554.72       253.03849      253.03849      31284.633      31284.633      164.47617      164.47617    
     53000  -13488.784     -13488.784     -13554.035     -13554.035      252.52525      252.52525      31298.777      31298.777     -864.68277     -864.68277    
Loop time of 52.0213 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.661 ns/day, 14.450 hours/ns, 19.223 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.934     | 51.934     | 51.934     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019385   | 0.019385   | 0.019385   |   0.0 |  0.04
Output  | 2.9907e-05 | 2.9907e-05 | 2.9907e-05 |   0.0 |  0.00
Modify  | 0.062229   | 0.062229   | 0.062229   |   0.0 |  0.12
Other   |            | 0.006004   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272044 ave      272044 max      272044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272044
Ave neighs/atom = 136.022
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.941623478488, Press = -1.48294968789064
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     53000  -13488.784     -13488.784     -13554.035     -13554.035      252.52525      252.52525      31298.777      31298.777     -864.68277     -864.68277    
     54000  -13488.214     -13488.214     -13552.887     -13552.887      250.29305      250.29305      31266.229      31266.229      1945.7978      1945.7978    
Loop time of 51.9661 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.663 ns/day, 14.435 hours/ns, 19.243 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.879     | 51.879     | 51.879     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019314   | 0.019314   | 0.019314   |   0.0 |  0.04
Output  | 2.9205e-05 | 2.9205e-05 | 2.9205e-05 |   0.0 |  0.00
Modify  | 0.062191   | 0.062191   | 0.062191   |   0.0 |  0.12
Other   |            | 0.006002   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272052 ave      272052 max      272052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272052
Ave neighs/atom = 136.026
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.949617790634, Press = -0.608421248396058
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     54000  -13488.214     -13488.214     -13552.887     -13552.887      250.29305      250.29305      31266.229      31266.229      1945.7978      1945.7978    
     55000  -13488.828     -13488.828     -13554.091     -13554.091      252.57493      252.57493      31324.013      31324.013     -3026.0465     -3026.0465    
Loop time of 52.0092 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.661 ns/day, 14.447 hours/ns, 19.227 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.921     | 51.921     | 51.921     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019399   | 0.019399   | 0.019399   |   0.0 |  0.04
Output  | 2.1741e-05 | 2.1741e-05 | 2.1741e-05 |   0.0 |  0.00
Modify  | 0.062353   | 0.062353   | 0.062353   |   0.0 |  0.12
Other   |            | 0.005999   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5461 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272036 ave      272036 max      272036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272036
Ave neighs/atom = 136.018
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.912184176834, Press = -1.22654596644863
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     55000  -13488.828     -13488.828     -13554.091     -13554.091      252.57493      252.57493      31324.013      31324.013     -3026.0465     -3026.0465    
     56000  -13485.364     -13485.364     -13552.837     -13552.837      261.127        261.127        31260.802      31260.802      2685.8687      2685.8687    
Loop time of 52.1509 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.657 ns/day, 14.486 hours/ns, 19.175 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.063     | 52.063     | 52.063     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019369   | 0.019369   | 0.019369   |   0.0 |  0.04
Output  | 3.0437e-05 | 3.0437e-05 | 3.0437e-05 |   0.0 |  0.00
Modify  | 0.062451   | 0.062451   | 0.062451   |   0.0 |  0.12
Other   |            | 0.005992   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272036 ave      272036 max      272036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272036
Ave neighs/atom = 136.018
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.944086778491, Press = -1.17285809224376
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     56000  -13485.364     -13485.364     -13552.837     -13552.837      261.127        261.127        31260.802      31260.802      2685.8687      2685.8687    
     57000  -13489.504     -13489.504     -13554.978     -13554.978      253.39109      253.39109      31304.892      31304.892     -1503.5123     -1503.5123    
Loop time of 52.1504 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.657 ns/day, 14.486 hours/ns, 19.175 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.062     | 52.062     | 52.062     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019452   | 0.019452   | 0.019452   |   0.0 |  0.04
Output  | 3.0237e-05 | 3.0237e-05 | 3.0237e-05 |   0.0 |  0.00
Modify  | 0.062536   | 0.062536   | 0.062536   |   0.0 |  0.12
Other   |            | 0.00602    |            |       |  0.01

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

Total # of neighbors = 272080
Ave neighs/atom = 136.04
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.938474008235, Press = -0.477771724497381
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     57000  -13489.504     -13489.504     -13554.978     -13554.978      253.39109      253.39109      31304.892      31304.892     -1503.5123     -1503.5123    
     58000  -13489.443     -13489.443     -13553.296     -13553.296      247.11715      247.11715      31287.376      31287.376      43.714156      43.714156    
Loop time of 52.0948 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.659 ns/day, 14.471 hours/ns, 19.196 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.007     | 52.007     | 52.007     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01947    | 0.01947    | 0.01947    |   0.0 |  0.04
Output  | 3.3313e-05 | 3.3313e-05 | 3.3313e-05 |   0.0 |  0.00
Modify  | 0.062266   | 0.062266   | 0.062266   |   0.0 |  0.12
Other   |            | 0.006017   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5466 ave        5466 max        5466 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272032 ave      272032 max      272032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272032
Ave neighs/atom = 136.016
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.931116369456, Press = -0.940072468719766
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     58000  -13489.443     -13489.443     -13553.296     -13553.296      247.11715      247.11715      31287.376      31287.376      43.714156      43.714156    
     59000  -13488.463     -13488.463     -13552.911     -13552.911      249.41985      249.41985      31291.337      31291.337     -184.28366     -184.28366    
Loop time of 51.6557 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.673 ns/day, 14.349 hours/ns, 19.359 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.569     | 51.569     | 51.569     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019243   | 0.019243   | 0.019243   |   0.0 |  0.04
Output  | 2.9435e-05 | 2.9435e-05 | 2.9435e-05 |   0.0 |  0.00
Modify  | 0.061806   | 0.061806   | 0.061806   |   0.0 |  0.12
Other   |            | 0.005988   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5467 ave        5467 max        5467 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272034 ave      272034 max      272034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272034
Ave neighs/atom = 136.017
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.963933468129, Press = -0.694486338399781
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     59000  -13488.463     -13488.463     -13552.911     -13552.911      249.41985      249.41985      31291.337      31291.337     -184.28366     -184.28366    
     60000  -13488.406     -13488.406     -13552.935     -13552.935      249.73193      249.73193      31298.879      31298.879     -719.79917     -719.79917    
Loop time of 51.8376 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.667 ns/day, 14.399 hours/ns, 19.291 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.75      | 51.75      | 51.75      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019308   | 0.019308   | 0.019308   |   0.0 |  0.04
Output  | 2.9565e-05 | 2.9565e-05 | 2.9565e-05 |   0.0 |  0.00
Modify  | 0.062026   | 0.062026   | 0.062026   |   0.0 |  0.12
Other   |            | 0.005977   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5461 ave        5461 max        5461 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272068 ave      272068 max      272068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272068
Ave neighs/atom = 136.034
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.996931703334, Press = -1.16448974081468
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     60000  -13488.406     -13488.406     -13552.935     -13552.935      249.73193      249.73193      31298.879      31298.879     -719.79917     -719.79917    
     61000  -13488.875     -13488.875     -13555.833     -13555.833      259.13636      259.13636      31270.154      31270.154      1311.2554      1311.2554    
Loop time of 52.2677 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.653 ns/day, 14.519 hours/ns, 19.132 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.18      | 52.18      | 52.18      |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019449   | 0.019449   | 0.019449   |   0.0 |  0.04
Output  | 3.0227e-05 | 3.0227e-05 | 3.0227e-05 |   0.0 |  0.00
Modify  | 0.0625     | 0.0625     | 0.0625     |   0.0 |  0.12
Other   |            | 0.006031   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5469 ave        5469 max        5469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272054 ave      272054 max      272054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272054
Ave neighs/atom = 136.027
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.02330124642, Press = -0.715914073039182
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     61000  -13488.875     -13488.875     -13555.833     -13555.833      259.13636      259.13636      31270.154      31270.154      1311.2554      1311.2554    
     62000  -13485.928     -13485.928     -13552.98      -13552.98       259.49739      259.49739      31316.456      31316.456     -2211.7707     -2211.7707    
Loop time of 52.0068 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.661 ns/day, 14.446 hours/ns, 19.228 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.919     | 51.919     | 51.919     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019492   | 0.019492   | 0.019492   |   0.0 |  0.04
Output  | 2.1732e-05 | 2.1732e-05 | 2.1732e-05 |   0.0 |  0.00
Modify  | 0.062595   | 0.062595   | 0.062595   |   0.0 |  0.12
Other   |            | 0.006033   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5471 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272044 ave      272044 max      272044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272044
Ave neighs/atom = 136.022
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.035034887597, Press = -0.715820780894891
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     62000  -13485.928     -13485.928     -13552.98      -13552.98       259.49739      259.49739      31316.456      31316.456     -2211.7707     -2211.7707    
     63000  -13489.081     -13489.081     -13553.511     -13553.511      249.35077      249.35077      31275.229      31275.229      1184.1226      1184.1226    
Loop time of 51.971 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.662 ns/day, 14.436 hours/ns, 19.241 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.883     | 51.883     | 51.883     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019376   | 0.019376   | 0.019376   |   0.0 |  0.04
Output  | 4.7119e-05 | 4.7119e-05 | 4.7119e-05 |   0.0 |  0.00
Modify  | 0.062266   | 0.062266   | 0.062266   |   0.0 |  0.12
Other   |            | 0.00602    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5463 ave        5463 max        5463 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272044 ave      272044 max      272044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272044
Ave neighs/atom = 136.022
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.045903640575, Press = -1.53528671351781
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     63000  -13489.081     -13489.081     -13553.511     -13553.511      249.35077      249.35077      31275.229      31275.229      1184.1226      1184.1226    
     64000  -13486.911     -13486.911     -13554.098     -13554.098      260.02089      260.02089      31293.301      31293.301     -292.45394     -292.45394    
Loop time of 51.936 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.664 ns/day, 14.427 hours/ns, 19.254 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.849     | 51.849     | 51.849     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019283   | 0.019283   | 0.019283   |   0.0 |  0.04
Output  | 3.0337e-05 | 3.0337e-05 | 3.0337e-05 |   0.0 |  0.00
Modify  | 0.062112   | 0.062112   | 0.062112   |   0.0 |  0.12
Other   |            | 0.006008   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5469 ave        5469 max        5469 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       272032 ave      272032 max      272032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272032
Ave neighs/atom = 136.016
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
31290.009039778

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0