# 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_486450342170_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_486450342170_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -13554.588     -13554.588     -13620         -13620          253.15         253.15         31153.556      31153.556      2242.6878      2242.6878    
      1000  -13487.912     -13487.912     -13559.462     -13559.462      276.90785      276.90785      31307.472      31307.472     -2232.9967     -2232.9967    
Loop time of 16.7509 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.158 ns/day, 4.653 hours/ns, 59.698 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.669     | 16.669     | 16.669     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015359   | 0.015359   | 0.015359   |   0.0 |  0.09
Output  | 0.00014346 | 0.00014346 | 0.00014346 |   0.0 |  0.00
Modify  | 0.061133   | 0.061133   | 0.061133   |   0.0 |  0.36
Other   |            | 0.005637   |            |       |  0.03

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

Total # of neighbors = 128000
Ave neighs/atom = 64
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -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       2714.9459      2714.9459    
Loop time of 21.2809 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.060 ns/day, 5.911 hours/ns, 46.991 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    | 21.201     | 21.201     | 21.201     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015269   | 0.015269   | 0.015269   |   0.0 |  0.07
Output  | 8.1132e-05 | 8.1132e-05 | 8.1132e-05 |   0.0 |  0.00
Modify  | 0.059632   | 0.059632   | 0.059632   |   0.0 |  0.28
Other   |            | 0.005313   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       132844 ave      132844 max      132844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132844
Ave neighs/atom = 66.422
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13486.418     -13486.418     -13552.492     -13552.492      255.71259      255.71259      31262.84       31262.84       2714.9459      2714.9459    
      3000  -13489.388     -13489.388     -13552.929     -13552.929      245.91158      245.91158      31300.257      31300.257     -841.91984     -841.91984    
Loop time of 21.5211 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.015 ns/day, 5.978 hours/ns, 46.466 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    | 21.441     | 21.441     | 21.441     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0151     | 0.0151     | 0.0151     |   0.0 |  0.07
Output  | 6.1826e-05 | 6.1826e-05 | 6.1826e-05 |   0.0 |  0.00
Modify  | 0.059561   | 0.059561   | 0.059561   |   0.0 |  0.28
Other   |            | 0.005282   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133906 ave      133906 max      133906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133906
Ave neighs/atom = 66.953
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13489.388     -13489.388     -13552.929     -13552.929      245.91158      245.91158      31300.257      31300.257     -841.91984     -841.91984    
      4000  -13486.127     -13486.127     -13549.652     -13549.652      245.84743      245.84743      31286.817      31286.817      563.07527      563.07527    
Loop time of 21.5518 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.009 ns/day, 5.987 hours/ns, 46.400 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    | 21.472     | 21.472     | 21.472     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015238   | 0.015238   | 0.015238   |   0.0 |  0.07
Output  | 5.3039e-05 | 5.3039e-05 | 5.3039e-05 |   0.0 |  0.00
Modify  | 0.059423   | 0.059423   | 0.059423   |   0.0 |  0.28
Other   |            | 0.005243   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133502 ave      133502 max      133502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133502
Ave neighs/atom = 66.751
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13486.127     -13486.127     -13549.652     -13549.652      245.84743      245.84743      31286.817      31286.817      563.07527      563.07527    
      5000  -13489.733     -13489.733     -13553.293     -13553.293      245.9818       245.9818       31281.489      31281.489      538.43011      538.43011    
Loop time of 21.5558 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.008 ns/day, 5.988 hours/ns, 46.391 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    | 21.476     | 21.476     | 21.476     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015117   | 0.015117   | 0.015117   |   0.0 |  0.07
Output  | 4.9242e-05 | 4.9242e-05 | 4.9242e-05 |   0.0 |  0.00
Modify  | 0.059759   | 0.059759   | 0.059759   |   0.0 |  0.28
Other   |            | 0.005368   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       134202 ave      134202 max      134202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134202
Ave neighs/atom = 67.101
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 = 251.234028923387, Press = 23.8559807947698
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13489.733     -13489.733     -13553.293     -13553.293      245.9818       245.9818       31281.489      31281.489      538.43011      538.43011    
      6000  -13486.24      -13486.24      -13553.454     -13553.454      260.12486      260.12486      31322.046      31322.046     -2662.1466     -2662.1466    
Loop time of 21.661 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.989 ns/day, 6.017 hours/ns, 46.166 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.579     | 21.579     | 21.579     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015084   | 0.015084   | 0.015084   |   0.0 |  0.07
Output  | 4.0737e-05 | 4.0737e-05 | 4.0737e-05 |   0.0 |  0.00
Modify  | 0.061758   | 0.061758   | 0.061758   |   0.0 |  0.29
Other   |            | 0.005309   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       134214 ave      134214 max      134214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134214
Ave neighs/atom = 67.107
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 = 252.726259070742, Press = -89.1942890972347
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -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 21.5562 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.008 ns/day, 5.988 hours/ns, 46.390 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    | 21.474     | 21.474     | 21.474     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015203   | 0.015203   | 0.015203   |   0.0 |  0.07
Output  | 4.6447e-05 | 4.6447e-05 | 4.6447e-05 |   0.0 |  0.00
Modify  | 0.061875   | 0.061875   | 0.061875   |   0.0 |  0.29
Other   |            | 0.005314   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133238 ave      133238 max      133238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133238
Ave neighs/atom = 66.619
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 = 252.052499852443, Press = -7.72753108972523
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -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 21.6636 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.988 ns/day, 6.018 hours/ns, 46.160 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    | 21.581     | 21.581     | 21.581     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015166   | 0.015166   | 0.015166   |   0.0 |  0.07
Output  | 3.8893e-05 | 3.8893e-05 | 3.8893e-05 |   0.0 |  0.00
Modify  | 0.061889   | 0.061889   | 0.061889   |   0.0 |  0.29
Other   |            | 0.005323   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       134152 ave      134152 max      134152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134152
Ave neighs/atom = 67.076
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 = 251.949107141448, Press = -11.0659471422027
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -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        699.82143      699.82143    
Loop time of 21.6152 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.997 ns/day, 6.004 hours/ns, 46.264 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    | 21.533     | 21.533     | 21.533     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015109   | 0.015109   | 0.015109   |   0.0 |  0.07
Output  | 4.1117e-05 | 4.1117e-05 | 4.1117e-05 |   0.0 |  0.00
Modify  | 0.06184    | 0.06184    | 0.06184    |   0.0 |  0.29
Other   |            | 0.00532    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133586 ave      133586 max      133586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133586
Ave neighs/atom = 66.793
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 = 251.875462659272, Press = -11.8915771957167
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13491.567     -13491.567     -13556.229     -13556.229      250.24761      250.24761      31277.4        31277.4        699.82143      699.82143    
     10000  -13487.41      -13487.41      -13552.646     -13552.646      252.47279      252.47279      31301.13       31301.13      -795.21631     -795.21631    
Loop time of 21.5383 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.011 ns/day, 5.983 hours/ns, 46.429 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    | 21.456     | 21.456     | 21.456     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015136   | 0.015136   | 0.015136   |   0.0 |  0.07
Output  | 5.2749e-05 | 5.2749e-05 | 5.2749e-05 |   0.0 |  0.00
Modify  | 0.061759   | 0.061759   | 0.061759   |   0.0 |  0.29
Other   |            | 0.0053     |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133624 ave      133624 max      133624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133624
Ave neighs/atom = 66.812
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 = 251.760589711886, Press = -4.82575106304416
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13487.41      -13487.41      -13552.646     -13552.646      252.47279      252.47279      31301.13       31301.13      -795.21631     -795.21631    
     11000  -13488.363     -13488.363     -13552.669     -13552.669      248.87375      248.87375      31287.469      31287.469      191.06081      191.06081    
Loop time of 21.6406 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.993 ns/day, 6.011 hours/ns, 46.209 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    | 21.558     | 21.558     | 21.558     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015139   | 0.015139   | 0.015139   |   0.0 |  0.07
Output  | 4.0827e-05 | 4.0827e-05 | 4.0827e-05 |   0.0 |  0.00
Modify  | 0.061724   | 0.061724   | 0.061724   |   0.0 |  0.29
Other   |            | 0.005282   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133622 ave      133622 max      133622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133622
Ave neighs/atom = 66.811
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 = 251.938573802336, Press = -14.7415231704027
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13488.363     -13488.363     -13552.669     -13552.669      248.87375      248.87375      31287.469      31287.469      191.06081      191.06081    
     12000  -13486.362     -13486.362     -13553.73      -13553.73       260.72117      260.72117      31265.747      31265.747      1928.9014      1928.9014    
Loop time of 21.599 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.000 ns/day, 6.000 hours/ns, 46.299 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    | 21.517     | 21.517     | 21.517     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015102   | 0.015102   | 0.015102   |   0.0 |  0.07
Output  | 3.8713e-05 | 3.8713e-05 | 3.8713e-05 |   0.0 |  0.00
Modify  | 0.061598   | 0.061598   | 0.061598   |   0.0 |  0.29
Other   |            | 0.005283   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       134112 ave      134112 max      134112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134112
Ave neighs/atom = 67.056
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 = 252.359830276408, Press = 4.18869716985221
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13486.362     -13486.362     -13553.73      -13553.73       260.72117      260.72117      31265.747      31265.747      1928.9014      1928.9014    
     13000  -13489.496     -13489.496     -13554.051     -13554.051      249.83631      249.83631      31301.974      31301.974     -1235.3224     -1235.3224    
Loop time of 21.7105 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.980 ns/day, 6.031 hours/ns, 46.061 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    | 21.628     | 21.628     | 21.628     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015194   | 0.015194   | 0.015194   |   0.0 |  0.07
Output  | 5.6356e-05 | 5.6356e-05 | 5.6356e-05 |   0.0 |  0.00
Modify  | 0.061719   | 0.061719   | 0.061719   |   0.0 |  0.28
Other   |            | 0.005275   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       134318 ave      134318 max      134318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134318
Ave neighs/atom = 67.159
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.546716070238, Press = -8.14387678143256
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13489.496     -13489.496     -13554.051     -13554.051      249.83631      249.83631      31301.974      31301.974     -1235.3224     -1235.3224    
     14000  -13488.337     -13488.337     -13555.59      -13555.59       260.27594      260.27594      31277.537      31277.537      796.27854      796.27854    
Loop time of 21.6177 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.997 ns/day, 6.005 hours/ns, 46.258 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    | 21.536     | 21.536     | 21.536     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015081   | 0.015081   | 0.015081   |   0.0 |  0.07
Output  | 3.9855e-05 | 3.9855e-05 | 3.9855e-05 |   0.0 |  0.00
Modify  | 0.061705   | 0.061705   | 0.061705   |   0.0 |  0.29
Other   |            | 0.005271   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133566 ave      133566 max      133566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133566
Ave neighs/atom = 66.783
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 = 252.652836930556, Press = -5.21436307317626
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13488.337     -13488.337     -13555.59      -13555.59       260.27594      260.27594      31277.537      31277.537      796.27854      796.27854    
     15000  -13486.514     -13486.514     -13552.067     -13552.067      253.69858      253.69858      31297.89       31297.89      -575.64265     -575.64265    
Loop time of 21.609 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.998 ns/day, 6.003 hours/ns, 46.277 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    | 21.527     | 21.527     | 21.527     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015081   | 0.015081   | 0.015081   |   0.0 |  0.07
Output  | 3.9655e-05 | 3.9655e-05 | 3.9655e-05 |   0.0 |  0.00
Modify  | 0.061693   | 0.061693   | 0.061693   |   0.0 |  0.29
Other   |            | 0.005285   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133746 ave      133746 max      133746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133746
Ave neighs/atom = 66.873
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 = 252.715149905305, Press = -3.7263896686323
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13486.514     -13486.514     -13552.067     -13552.067      253.69858      253.69858      31297.89       31297.89      -575.64265     -575.64265    
     16000  -13487.219     -13487.219     -13554.148     -13554.148      259.02332      259.02332      31290.194      31290.194     -52.831504     -52.831504    
Loop time of 21.6186 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.997 ns/day, 6.005 hours/ns, 46.256 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    | 21.536     | 21.536     | 21.536     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015146   | 0.015146   | 0.015146   |   0.0 |  0.07
Output  | 5.5203e-05 | 5.5203e-05 | 5.5203e-05 |   0.0 |  0.00
Modify  | 0.061712   | 0.061712   | 0.061712   |   0.0 |  0.29
Other   |            | 0.005298   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133848 ave      133848 max      133848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133848
Ave neighs/atom = 66.924
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 = 252.813451076468, Press = -5.2938284430154
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13487.219     -13487.219     -13554.148     -13554.148      259.02332      259.02332      31290.194      31290.194     -52.831504     -52.831504    
     17000  -13489.338     -13489.338     -13555.156     -13555.156      254.71989      254.71989      31290.329      31290.329     -321.35951     -321.35951    
Loop time of 21.4922 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.020 ns/day, 5.970 hours/ns, 46.529 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.41      | 21.41      | 21.41      |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015141   | 0.015141   | 0.015141   |   0.0 |  0.07
Output  | 3.9414e-05 | 3.9414e-05 | 3.9414e-05 |   0.0 |  0.00
Modify  | 0.061715   | 0.061715   | 0.061715   |   0.0 |  0.29
Other   |            | 0.005277   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133730 ave      133730 max      133730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133730
Ave neighs/atom = 66.865
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 = 253.016693734423, Press = -1.72796253702536
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13489.338     -13489.338     -13555.156     -13555.156      254.71989      254.71989      31290.329      31290.329     -321.35951     -321.35951    
     18000  -13485.253     -13485.253     -13551.729     -13551.729      257.27056      257.27056      31303.58       31303.58      -1067.643      -1067.643     
Loop time of 21.667 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.988 ns/day, 6.019 hours/ns, 46.153 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    | 21.585     | 21.585     | 21.585     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015082   | 0.015082   | 0.015082   |   0.0 |  0.07
Output  | 4.2049e-05 | 4.2049e-05 | 4.2049e-05 |   0.0 |  0.00
Modify  | 0.061853   | 0.061853   | 0.061853   |   0.0 |  0.29
Other   |            | 0.005277   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133644 ave      133644 max      133644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133644
Ave neighs/atom = 66.822
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 = 253.113852524409, Press = -6.60302606208018
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13485.253     -13485.253     -13551.729     -13551.729      257.27056      257.27056      31303.58       31303.58      -1067.643      -1067.643     
     19000  -13488.293     -13488.293     -13552.734     -13552.734      249.39318      249.39318      31260.093      31260.093      2585.3545      2585.3545    
Loop time of 21.5656 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.006 ns/day, 5.990 hours/ns, 46.370 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    | 21.483     | 21.483     | 21.483     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015103   | 0.015103   | 0.015103   |   0.0 |  0.07
Output  | 5.895e-05  | 5.895e-05  | 5.895e-05  |   0.0 |  0.00
Modify  | 0.061757   | 0.061757   | 0.061757   |   0.0 |  0.29
Other   |            | 0.005291   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133796 ave      133796 max      133796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133796
Ave neighs/atom = 66.898
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 = 253.092066097702, Press = -0.97946680517074
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -13488.293     -13488.293     -13552.734     -13552.734      249.39318      249.39318      31260.093      31260.093      2585.3545      2585.3545    
     20000  -13490.377     -13490.377     -13553.901     -13553.901      245.84409      245.84409      31320.403      31320.403     -2650.7868     -2650.7868    
Loop time of 21.6358 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.993 ns/day, 6.010 hours/ns, 46.220 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    | 21.554     | 21.554     | 21.554     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015118   | 0.015118   | 0.015118   |   0.0 |  0.07
Output  | 3.9955e-05 | 3.9955e-05 | 3.9955e-05 |   0.0 |  0.00
Modify  | 0.061705   | 0.061705   | 0.061705   |   0.0 |  0.29
Other   |            | 0.005265   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       134076 ave      134076 max      134076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134076
Ave neighs/atom = 67.038
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.06359904631, Press = -4.17876325269429
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -13490.377     -13490.377     -13553.901     -13553.901      245.84409      245.84409      31320.403      31320.403     -2650.7868     -2650.7868    
     21000  -13488.363     -13488.363     -13552.852     -13552.852      249.57706      249.57706      31245.995      31245.995      3616.5666      3616.5666    
Loop time of 21.551 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.009 ns/day, 5.986 hours/ns, 46.402 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    | 21.469     | 21.469     | 21.469     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015061   | 0.015061   | 0.015061   |   0.0 |  0.07
Output  | 4.6037e-05 | 4.6037e-05 | 4.6037e-05 |   0.0 |  0.00
Modify  | 0.061697   | 0.061697   | 0.061697   |   0.0 |  0.29
Other   |            | 0.005293   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133422 ave      133422 max      133422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133422
Ave neighs/atom = 66.711
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 = 252.86905366373, Press = -3.15278463565316
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -13488.363     -13488.363     -13552.852     -13552.852      249.57706      249.57706      31245.995      31245.995      3616.5666      3616.5666    
     22000  -13488.347     -13488.347     -13554.478     -13554.478      255.93355      255.93355      31311.915      31311.915     -1939.6776     -1939.6776    
Loop time of 21.6602 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.989 ns/day, 6.017 hours/ns, 46.168 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    | 21.578     | 21.578     | 21.578     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015136   | 0.015136   | 0.015136   |   0.0 |  0.07
Output  | 3.8162e-05 | 3.8162e-05 | 3.8162e-05 |   0.0 |  0.00
Modify  | 0.061665   | 0.061665   | 0.061665   |   0.0 |  0.28
Other   |            | 0.005263   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       134330 ave      134330 max      134330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134330
Ave neighs/atom = 67.165
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 = 252.845865262775, Press = -0.958835303921
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -13488.347     -13488.347     -13554.478     -13554.478      255.93355      255.93355      31311.915      31311.915     -1939.6776     -1939.6776    
     23000  -13487.748     -13487.748     -13554.087     -13554.087      256.74086      256.74086      31288.875      31288.875     -15.07355      -15.07355     
Loop time of 21.5287 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.013 ns/day, 5.980 hours/ns, 46.450 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    | 21.447     | 21.447     | 21.447     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015107   | 0.015107   | 0.015107   |   0.0 |  0.07
Output  | 4.0987e-05 | 4.0987e-05 | 4.0987e-05 |   0.0 |  0.00
Modify  | 0.061646   | 0.061646   | 0.061646   |   0.0 |  0.29
Other   |            | 0.005287   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133574 ave      133574 max      133574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133574
Ave neighs/atom = 66.787
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 = 252.792502345521, Press = -3.92125014418706
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -13487.748     -13487.748     -13554.087     -13554.087      256.74086      256.74086      31288.875      31288.875     -15.07355      -15.07355     
     24000  -13489.985     -13489.985     -13552.763     -13552.763      242.95526      242.95526      31286.601      31286.601      183.13876      183.13876    
Loop time of 21.5202 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.015 ns/day, 5.978 hours/ns, 46.468 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    | 21.438     | 21.438     | 21.438     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015095   | 0.015095   | 0.015095   |   0.0 |  0.07
Output  | 5.2198e-05 | 5.2198e-05 | 5.2198e-05 |   0.0 |  0.00
Modify  | 0.061712   | 0.061712   | 0.061712   |   0.0 |  0.29
Other   |            | 0.005308   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133566 ave      133566 max      133566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133566
Ave neighs/atom = 66.783
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 = 252.752370244188, Press = -1.50628915067705
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -13489.985     -13489.985     -13552.763     -13552.763      242.95526      242.95526      31286.601      31286.601      183.13876      183.13876    
     25000  -13486.262     -13486.262     -13553.714     -13553.714      261.04476      261.04476      31302.469      31302.469     -945.79304     -945.79304    
Loop time of 21.6738 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.986 ns/day, 6.021 hours/ns, 46.139 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    | 21.592     | 21.592     | 21.592     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015091   | 0.015091   | 0.015091   |   0.0 |  0.07
Output  | 4.4594e-05 | 4.4594e-05 | 4.4594e-05 |   0.0 |  0.00
Modify  | 0.061788   | 0.061788   | 0.061788   |   0.0 |  0.29
Other   |            | 0.005307   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133850 ave      133850 max      133850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133850
Ave neighs/atom = 66.925
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 = 252.802743478655, Press = -3.31233974740128
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -13486.262     -13486.262     -13553.714     -13553.714      261.04476      261.04476      31302.469      31302.469     -945.79304     -945.79304    
     26000  -13487.014     -13487.014     -13553.408     -13553.408      256.95352      256.95352      31273.953      31273.953      1464.5999      1464.5999    
Loop time of 21.4568 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.027 ns/day, 5.960 hours/ns, 46.605 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    | 21.374     | 21.374     | 21.374     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015257   | 0.015257   | 0.015257   |   0.0 |  0.07
Output  | 4.0426e-05 | 4.0426e-05 | 4.0426e-05 |   0.0 |  0.00
Modify  | 0.061745   | 0.061745   | 0.061745   |   0.0 |  0.29
Other   |            | 0.005318   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133598 ave      133598 max      133598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133598
Ave neighs/atom = 66.799
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 = 252.859104067068, Press = -0.465837073137155
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -13487.014     -13487.014     -13553.408     -13553.408      256.95352      256.95352      31273.953      31273.953      1464.5999      1464.5999    
     27000  -13488.669     -13488.669     -13552.167     -13552.167      245.74156      245.74156      31332.188      31332.188     -3450.8615     -3450.8615    
Loop time of 21.5849 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.003 ns/day, 5.996 hours/ns, 46.329 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    | 21.503     | 21.503     | 21.503     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015115   | 0.015115   | 0.015115   |   0.0 |  0.07
Output  | 5.288e-05  | 5.288e-05  | 5.288e-05  |   0.0 |  0.00
Modify  | 0.061765   | 0.061765   | 0.061765   |   0.0 |  0.29
Other   |            | 0.005295   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       134010 ave      134010 max      134010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134010
Ave neighs/atom = 67.005
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 = 252.988596200612, Press = -3.96070814064177
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -13488.669     -13488.669     -13552.167     -13552.167      245.74156      245.74156      31332.188      31332.188     -3450.8615     -3450.8615    
     28000  -13486.004     -13486.004     -13553.03      -13553.03       259.40051      259.40051      31264.827      31264.827      2097.5453      2097.5453    
Loop time of 21.6215 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.996 ns/day, 6.006 hours/ns, 46.250 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    | 21.539     | 21.539     | 21.539     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015144   | 0.015144   | 0.015144   |   0.0 |  0.07
Output  | 3.9925e-05 | 3.9925e-05 | 3.9925e-05 |   0.0 |  0.00
Modify  | 0.06179    | 0.06179    | 0.06179    |   0.0 |  0.29
Other   |            | 0.005284   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133476 ave      133476 max      133476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133476
Ave neighs/atom = 66.738
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 = 253.057887575714, Press = -1.46349435066978
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -13486.004     -13486.004     -13553.03      -13553.03       259.40051      259.40051      31264.827      31264.827      2097.5453      2097.5453    
     29000  -13489.618     -13489.618     -13553.205     -13553.205      246.08946      246.08946      31297.288      31297.288     -693.20612     -693.20612    
Loop time of 21.6018 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.000 ns/day, 6.000 hours/ns, 46.292 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.52      | 21.52      | 21.52      |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015137   | 0.015137   | 0.015137   |   0.0 |  0.07
Output  | 3.9715e-05 | 3.9715e-05 | 3.9715e-05 |   0.0 |  0.00
Modify  | 0.061707   | 0.061707   | 0.061707   |   0.0 |  0.29
Other   |            | 0.005282   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       134084 ave      134084 max      134084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134084
Ave neighs/atom = 67.042
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.102085772082, Press = -1.7083679833812
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -13489.618     -13489.618     -13553.205     -13553.205      246.08946      246.08946      31297.288      31297.288     -693.20612     -693.20612    
     30000  -13485.837     -13485.837     -13553.109     -13553.109      260.34924      260.34924      31279.337      31279.337      835.51212      835.51212    
Loop time of 21.7931 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.965 ns/day, 6.054 hours/ns, 45.886 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    | 21.71      | 21.71      | 21.71      |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015376   | 0.015376   | 0.015376   |   0.0 |  0.07
Output  | 5.5574e-05 | 5.5574e-05 | 5.5574e-05 |   0.0 |  0.00
Modify  | 0.062331   | 0.062331   | 0.062331   |   0.0 |  0.29
Other   |            | 0.005324   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133620 ave      133620 max      133620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133620
Ave neighs/atom = 66.81
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 = 253.139499134607, Press = -2.04217406955985
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -13485.837     -13485.837     -13553.109     -13553.109      260.34924      260.34924      31279.337      31279.337      835.51212      835.51212    
     31000  -13489.593     -13489.593     -13553.928     -13553.928      248.98112      248.98112      31331.571      31331.571     -3585.5966     -3585.5966    
Loop time of 21.7518 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.972 ns/day, 6.042 hours/ns, 45.973 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    | 21.669     | 21.669     | 21.669     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01526    | 0.01526    | 0.01526    |   0.0 |  0.07
Output  | 4.0426e-05 | 4.0426e-05 | 4.0426e-05 |   0.0 |  0.00
Modify  | 0.062133   | 0.062133   | 0.062133   |   0.0 |  0.29
Other   |            | 0.005314   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133986 ave      133986 max      133986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133986
Ave neighs/atom = 66.993
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 = 253.146769476816, Press = -0.717783670949312
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -13489.593     -13489.593     -13553.928     -13553.928      248.98112      248.98112      31331.571      31331.571     -3585.5966     -3585.5966    
     32000  -13488.708     -13488.708     -13554.097     -13554.097      253.06493      253.06493      31263.63       31263.63       2071.2787      2071.2787    
Loop time of 21.7423 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.974 ns/day, 6.040 hours/ns, 45.993 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    | 21.659     | 21.659     | 21.659     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015296   | 0.015296   | 0.015296   |   0.0 |  0.07
Output  | 3.9374e-05 | 3.9374e-05 | 3.9374e-05 |   0.0 |  0.00
Modify  | 0.062283   | 0.062283   | 0.062283   |   0.0 |  0.29
Other   |            | 0.005335   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133082 ave      133082 max      133082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133082
Ave neighs/atom = 66.541
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 = 253.187205040463, Press = -3.27283769925039
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -13488.708     -13488.708     -13554.097     -13554.097      253.06493      253.06493      31263.63       31263.63       2071.2787      2071.2787    
     33000  -13486.749     -13486.749     -13553.165     -13553.165      257.03619      257.03619      31299.947      31299.947     -779.92908     -779.92908    
Loop time of 21.7534 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.972 ns/day, 6.043 hours/ns, 45.970 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    | 21.671     | 21.671     | 21.671     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015315   | 0.015315   | 0.015315   |   0.0 |  0.07
Output  | 5.2839e-05 | 5.2839e-05 | 5.2839e-05 |   0.0 |  0.00
Modify  | 0.062146   | 0.062146   | 0.062146   |   0.0 |  0.29
Other   |            | 0.005326   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133972 ave      133972 max      133972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133972
Ave neighs/atom = 66.986
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 = 253.219588236771, Press = -0.397012524651872
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -13486.749     -13486.749     -13553.165     -13553.165      257.03619      257.03619      31299.947      31299.947     -779.92908     -779.92908    
     34000  -13484.778     -13484.778     -13551.96      -13551.96       260.00031      260.00031      31299.836      31299.836     -531.16917     -531.16917    
Loop time of 21.6268 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.995 ns/day, 6.007 hours/ns, 46.239 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    | 21.544     | 21.544     | 21.544     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0152     | 0.0152     | 0.0152     |   0.0 |  0.07
Output  | 3.9033e-05 | 3.9033e-05 | 3.9033e-05 |   0.0 |  0.00
Modify  | 0.061905   | 0.061905   | 0.061905   |   0.0 |  0.29
Other   |            | 0.005305   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133624 ave      133624 max      133624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133624
Ave neighs/atom = 66.812
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 = 253.216029028863, Press = -2.47428315130906
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -13484.778     -13484.778     -13551.96      -13551.96       260.00031      260.00031      31299.836      31299.836     -531.16917     -531.16917    
     35000  -13488.595     -13488.595     -13554.751     -13554.751      256.02846      256.02846      31286.95       31286.95       151.18517      151.18517    
Loop time of 21.6123 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.998 ns/day, 6.003 hours/ns, 46.270 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    | 21.53      | 21.53      | 21.53      |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01518    | 0.01518    | 0.01518    |   0.0 |  0.07
Output  | 3.9294e-05 | 3.9294e-05 | 3.9294e-05 |   0.0 |  0.00
Modify  | 0.061887   | 0.061887   | 0.061887   |   0.0 |  0.29
Other   |            | 0.005275   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133746 ave      133746 max      133746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133746
Ave neighs/atom = 66.873
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 = 253.265903149047, Press = -0.721135838752117
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -13488.595     -13488.595     -13554.751     -13554.751      256.02846      256.02846      31286.95       31286.95       151.18517      151.18517    
     36000  -13486.132     -13486.132     -13552.467     -13552.467      256.72149      256.72149      31319.104      31319.104     -2310.8404     -2310.8404    
Loop time of 21.6341 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.994 ns/day, 6.009 hours/ns, 46.223 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    | 21.552     | 21.552     | 21.552     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015115   | 0.015115   | 0.015115   |   0.0 |  0.07
Output  | 4.0135e-05 | 4.0135e-05 | 4.0135e-05 |   0.0 |  0.00
Modify  | 0.061985   | 0.061985   | 0.061985   |   0.0 |  0.29
Other   |            | 0.005293   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133630 ave      133630 max      133630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133630
Ave neighs/atom = 66.815
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 = 253.243625945726, Press = -2.86301957950233
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -13486.132     -13486.132     -13552.467     -13552.467      256.72149      256.72149      31319.104      31319.104     -2310.8404     -2310.8404    
     37000  -13489.662     -13489.662     -13554.14      -13554.14       249.53864      249.53864      31242.354      31242.354      3907.6282      3907.6282    
Loop time of 21.59 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.002 ns/day, 5.997 hours/ns, 46.318 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    | 21.507     | 21.507     | 21.507     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015206   | 0.015206   | 0.015206   |   0.0 |  0.07
Output  | 3.8482e-05 | 3.8482e-05 | 3.8482e-05 |   0.0 |  0.00
Modify  | 0.062053   | 0.062053   | 0.062053   |   0.0 |  0.29
Other   |            | 0.005315   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133624 ave      133624 max      133624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133624
Ave neighs/atom = 66.812
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 = 253.256838767018, Press = -0.548412303324078
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -13489.662     -13489.662     -13554.14      -13554.14       249.53864      249.53864      31242.354      31242.354      3907.6282      3907.6282    
     38000  -13486.164     -13486.164     -13551.564     -13551.564      253.10387      253.10387      31324.049      31324.049     -2702.413      -2702.413     
Loop time of 21.711 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.980 ns/day, 6.031 hours/ns, 46.060 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    | 21.628     | 21.628     | 21.628     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015188   | 0.015188   | 0.015188   |   0.0 |  0.07
Output  | 5.1156e-05 | 5.1156e-05 | 5.1156e-05 |   0.0 |  0.00
Modify  | 0.062079   | 0.062079   | 0.062079   |   0.0 |  0.29
Other   |            | 0.0053     |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       134358 ave      134358 max      134358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134358
Ave neighs/atom = 67.179
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 = 253.256879707375, Press = -1.31716518862455
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -13486.164     -13486.164     -13551.564     -13551.564      253.10387      253.10387      31324.049      31324.049     -2702.413      -2702.413     
     39000  -13488.716     -13488.716     -13553.913     -13553.913      252.31827      252.31827      31271.878      31271.878      1407.0223      1407.0223    
Loop time of 21.6892 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.984 ns/day, 6.025 hours/ns, 46.106 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    | 21.607     | 21.607     | 21.607     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015196   | 0.015196   | 0.015196   |   0.0 |  0.07
Output  | 3.9714e-05 | 3.9714e-05 | 3.9714e-05 |   0.0 |  0.00
Modify  | 0.06211    | 0.06211    | 0.06211    |   0.0 |  0.29
Other   |            | 0.005306   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133680 ave      133680 max      133680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133680
Ave neighs/atom = 66.84
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 = 253.231721247583, Press = -1.98452097212785
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -13488.716     -13488.716     -13553.913     -13553.913      252.31827      252.31827      31271.878      31271.878      1407.0223      1407.0223    
     40000  -13487.435     -13487.435     -13554.429     -13554.429      259.27419      259.27419      31298.546      31298.546     -916.98839     -916.98839    
Loop time of 21.779 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.967 ns/day, 6.050 hours/ns, 45.916 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    | 21.696     | 21.696     | 21.696     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01535    | 0.01535    | 0.01535    |   0.0 |  0.07
Output  | 3.9293e-05 | 3.9293e-05 | 3.9293e-05 |   0.0 |  0.00
Modify  | 0.062396   | 0.062396   | 0.062396   |   0.0 |  0.29
Other   |            | 0.005319   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133830 ave      133830 max      133830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133830
Ave neighs/atom = 66.915
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 = 253.232550015003, Press = -0.269826611819834
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -13487.435     -13487.435     -13554.429     -13554.429      259.27419      259.27419      31298.546      31298.546     -916.98839     -916.98839    
     41000  -13486.978     -13486.978     -13553.164     -13553.164      256.14821      256.14821      31296.293      31296.293     -335.02047     -335.02047    
Loop time of 21.6568 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.990 ns/day, 6.016 hours/ns, 46.175 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    | 21.574     | 21.574     | 21.574     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015207   | 0.015207   | 0.015207   |   0.0 |  0.07
Output  | 5.4603e-05 | 5.4603e-05 | 5.4603e-05 |   0.0 |  0.00
Modify  | 0.062111   | 0.062111   | 0.062111   |   0.0 |  0.29
Other   |            | 0.005333   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133638 ave      133638 max      133638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133638
Ave neighs/atom = 66.819
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 = 253.210766833595, Press = -1.92708716499412
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -13486.978     -13486.978     -13553.164     -13553.164      256.14821      256.14821      31296.293      31296.293     -335.02047     -335.02047    
     42000  -13487.044     -13487.044     -13552.483     -13552.483      253.25909      253.25909      31265.2        31265.2        2258.1328      2258.1328    
Loop time of 21.6858 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.984 ns/day, 6.024 hours/ns, 46.113 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    | 21.603     | 21.603     | 21.603     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01518    | 0.01518    | 0.01518    |   0.0 |  0.07
Output  | 4.1237e-05 | 4.1237e-05 | 4.1237e-05 |   0.0 |  0.00
Modify  | 0.061898   | 0.061898   | 0.061898   |   0.0 |  0.29
Other   |            | 0.005306   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133736 ave      133736 max      133736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133736
Ave neighs/atom = 66.868
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 = 253.211885669597, Press = -0.243285791116947
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -13487.044     -13487.044     -13552.483     -13552.483      253.25909      253.25909      31265.2        31265.2        2258.1328      2258.1328    
     43000  -13485.509     -13485.509     -13552.781     -13552.781      260.34764      260.34764      31346.875      31346.875     -4541.52       -4541.52      
Loop time of 21.7703 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.969 ns/day, 6.047 hours/ns, 45.934 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    | 21.688     | 21.688     | 21.688     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015176   | 0.015176   | 0.015176   |   0.0 |  0.07
Output  | 3.9795e-05 | 3.9795e-05 | 3.9795e-05 |   0.0 |  0.00
Modify  | 0.061862   | 0.061862   | 0.061862   |   0.0 |  0.28
Other   |            | 0.005295   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       134058 ave      134058 max      134058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134058
Ave neighs/atom = 67.029
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 = 253.205860898392, Press = -1.7503398613001
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -13485.509     -13485.509     -13552.781     -13552.781      260.34764      260.34764      31346.875      31346.875     -4541.52       -4541.52      
     44000  -13488.21      -13488.21      -13552.823     -13552.823      250.05998      250.05998      31257.54       31257.54       2760.4414      2760.4414    
Loop time of 21.619 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.996 ns/day, 6.005 hours/ns, 46.256 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    | 21.537     | 21.537     | 21.537     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015167   | 0.015167   | 0.015167   |   0.0 |  0.07
Output  | 5.4302e-05 | 5.4302e-05 | 5.4302e-05 |   0.0 |  0.00
Modify  | 0.061975   | 0.061975   | 0.061975   |   0.0 |  0.29
Other   |            | 0.005307   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133214 ave      133214 max      133214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133214
Ave neighs/atom = 66.607
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.273340203578, Press = -1.46311356651035
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -13488.21      -13488.21      -13552.823     -13552.823      250.05998      250.05998      31257.54       31257.54       2760.4414      2760.4414    
     45000  -13485.753     -13485.753     -13552.145     -13552.145      256.94097      256.94097      31302.819      31302.819     -795.09619     -795.09619    
Loop time of 21.731 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.976 ns/day, 6.036 hours/ns, 46.017 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    | 21.648     | 21.648     | 21.648     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015281   | 0.015281   | 0.015281   |   0.0 |  0.07
Output  | 4.1027e-05 | 4.1027e-05 | 4.1027e-05 |   0.0 |  0.00
Modify  | 0.062013   | 0.062013   | 0.062013   |   0.0 |  0.29
Other   |            | 0.00532    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       134240 ave      134240 max      134240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 134240
Ave neighs/atom = 67.12
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 = 253.28719589433, Press = -0.520788032521844
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -13485.753     -13485.753     -13552.145     -13552.145      256.94097      256.94097      31302.819      31302.819     -795.09619     -795.09619    
     46000  -13487.99      -13487.99      -13554.353     -13554.353      256.83078      256.83078      31287.8        31287.8        164.89487      164.89487    
Loop time of 21.6937 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.983 ns/day, 6.026 hours/ns, 46.096 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    | 21.611     | 21.611     | 21.611     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015196   | 0.015196   | 0.015196   |   0.0 |  0.07
Output  | 5.2328e-05 | 5.2328e-05 | 5.2328e-05 |   0.0 |  0.00
Modify  | 0.061935   | 0.061935   | 0.061935   |   0.0 |  0.29
Other   |            | 0.005323   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133630 ave      133630 max      133630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133630
Ave neighs/atom = 66.815
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 = 253.283711577515, Press = -1.46895262922212
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     46000  -13487.99      -13487.99      -13554.353     -13554.353      256.83078      256.83078      31287.8        31287.8        164.89487      164.89487    
     47000  -13487.707     -13487.707     -13552.535     -13552.535      250.89188      250.89188      31289.386      31289.386      110.58062      110.58062    
Loop time of 21.7763 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.968 ns/day, 6.049 hours/ns, 45.921 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    | 21.694     | 21.694     | 21.694     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015264   | 0.015264   | 0.015264   |   0.0 |  0.07
Output  | 3.9434e-05 | 3.9434e-05 | 3.9434e-05 |   0.0 |  0.00
Modify  | 0.06212    | 0.06212    | 0.06212    |   0.0 |  0.29
Other   |            | 0.005309   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133710 ave      133710 max      133710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133710
Ave neighs/atom = 66.855
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 = 253.265407182447, Press = -0.617447107886828
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     47000  -13487.707     -13487.707     -13552.535     -13552.535      250.89188      250.89188      31289.386      31289.386      110.58062      110.58062    
     48000  -13488.575     -13488.575     -13554.408     -13554.408      254.78027      254.78027      31296.525      31296.525     -620.32028     -620.32028    
Loop time of 21.7425 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.974 ns/day, 6.040 hours/ns, 45.993 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    | 21.66      | 21.66      | 21.66      |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015205   | 0.015205   | 0.015205   |   0.0 |  0.07
Output  | 4.2239e-05 | 4.2239e-05 | 4.2239e-05 |   0.0 |  0.00
Modify  | 0.062036   | 0.062036   | 0.062036   |   0.0 |  0.29
Other   |            | 0.005303   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133834 ave      133834 max      133834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133834
Ave neighs/atom = 66.917
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 = 253.281185193988, Press = -1.80039000654102
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     48000  -13488.575     -13488.575     -13554.408     -13554.408      254.78027      254.78027      31296.525      31296.525     -620.32028     -620.32028    
     49000  -13484.552     -13484.552     -13551.755     -13551.755      260.08251      260.08251      31273.713      31273.713      1610.2748      1610.2748    
Loop time of 21.8048 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.962 ns/day, 6.057 hours/ns, 45.861 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    | 21.722     | 21.722     | 21.722     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015387   | 0.015387   | 0.015387   |   0.0 |  0.07
Output  | 5.4993e-05 | 5.4993e-05 | 5.4993e-05 |   0.0 |  0.00
Modify  | 0.062297   | 0.062297   | 0.062297   |   0.0 |  0.29
Other   |            | 0.005342   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       133532 ave      133532 max      133532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 133532
Ave neighs/atom = 66.766
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
31290.3043266988

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0