# 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 3.8733648657798767*${_u_distance}
variable latticeconst_converted equal 3.8733648657798767*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.87336486577988
Lattice spacing in x,y,z = 3.8733649 3.8733649 3.8733649
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.733649 38.733649 38.733649)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (38.733649 38.733649 38.733649)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

kim_interactions Pd

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

kim interactions Pd
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_SamolyukBelandStocks_2016_NiPd__MO_532072268679_000
pair_coeff * * Pd
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58111.9202651493    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58111.9202651493/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58111.9202651493/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58111.9202651493/(1*1*${_u_distance})
variable      V0_metal equal 58111.9202651493/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58111.9202651493*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58111.9202651493 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_532072268679_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15500.391   -15500.391   -15651.924   -15651.924       293.15       293.15     58111.92     58111.92    2785.3157    2785.3157 
    1000   -15330.317   -15330.317   -15494.359   -15494.359    317.34992    317.34992     58778.39     58778.39   -78.839028   -78.839028 
Loop time of 29.1876 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.960 ns/day, 8.108 hours/ns, 34.261 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.806     | 28.806     | 28.806     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061713   | 0.061713   | 0.061713   |   0.0 |  0.21
Output  | 0.00029462 | 0.00029462 | 0.00029462 |   0.0 |  0.00
Modify  | 0.27954    | 0.27954    | 0.27954    |   0.0 |  0.96
Other   |            | 0.04027    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      704000.0 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176.00000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15330.317   -15330.317   -15494.359   -15494.359    317.34992    317.34992     58778.39     58778.39   -78.839028   -78.839028 
    2000   -15348.793   -15348.793   -15493.474   -15493.474    279.89629    279.89629     58782.44     58782.44   -371.92193   -371.92193 
Loop time of 31.0781 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.780 ns/day, 8.633 hours/ns, 32.177 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.656     | 30.656     | 30.656     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067831   | 0.067831   | 0.067831   |   0.0 |  0.22
Output  | 0.0001726  | 0.0001726  | 0.0001726  |   0.0 |  0.00
Modify  | 0.30557    | 0.30557    | 0.30557    |   0.0 |  0.98
Other   |            | 0.04835    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      694112.0 ave      694112 max      694112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694112
Ave neighs/atom = 173.52800
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15348.793   -15348.793   -15493.474   -15493.474    279.89629    279.89629     58782.44     58782.44   -371.92193   -371.92193 
    3000   -15338.088   -15338.088   -15491.258   -15491.258    296.31734    296.31734    58866.058    58866.058   -2663.2826   -2663.2826 
Loop time of 32.8373 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.631 ns/day, 9.121 hours/ns, 30.453 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.363     | 32.363     | 32.363     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0753     | 0.0753     | 0.0753     |   0.0 |  0.23
Output  | 0.00014686 | 0.00014686 | 0.00014686 |   0.0 |  0.00
Modify  | 0.34058    | 0.34058    | 0.34058    |   0.0 |  1.04
Other   |            | 0.05836    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693864.0 ave      693864 max      693864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693864
Ave neighs/atom = 173.46600
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15338.088   -15338.088   -15491.258   -15491.258    296.31734    296.31734    58866.058    58866.058   -2663.2826   -2663.2826 
    4000   -15348.386   -15348.386   -15495.383   -15495.383    284.37717    284.37717    58758.737    58758.737    228.23465    228.23465 
Loop time of 30.5373 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.829 ns/day, 8.483 hours/ns, 32.747 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.137     | 30.137     | 30.137     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064491   | 0.064491   | 0.064491   |   0.0 |  0.21
Output  | 0.00014021 | 0.00014021 | 0.00014021 |   0.0 |  0.00
Modify  | 0.29036    | 0.29036    | 0.29036    |   0.0 |  0.95
Other   |            | 0.04509    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693084.0 ave      693084 max      693084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693084
Ave neighs/atom = 173.27100
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15348.386   -15348.386   -15495.383   -15495.383    284.37717    284.37717    58758.737    58758.737    228.23465    228.23465 
    5000   -15339.581   -15339.581   -15493.711   -15493.711     298.1739     298.1739     58784.31     58784.31   -280.80769   -280.80769 
Loop time of 29.9577 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.884 ns/day, 8.322 hours/ns, 33.380 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.572     | 29.572     | 29.572     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062579   | 0.062579   | 0.062579   |   0.0 |  0.21
Output  | 7.5253e-05 | 7.5253e-05 | 7.5253e-05 |   0.0 |  0.00
Modify  | 0.28152    | 0.28152    | 0.28152    |   0.0 |  0.94
Other   |            | 0.0418     |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693674.0 ave      693674 max      693674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693674
Ave neighs/atom = 173.41850
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 = 294.159513607814, Press = 112.976228067521
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15339.581   -15339.581   -15493.711   -15493.711     298.1739     298.1739     58784.31     58784.31   -280.80769   -280.80769 
    6000    -15346.23    -15346.23   -15493.719   -15493.719    285.32766    285.32766    58811.573    58811.573   -1269.4335   -1269.4335 
Loop time of 29.9112 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.889 ns/day, 8.309 hours/ns, 33.432 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.523     | 29.523     | 29.523     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061813   | 0.061813   | 0.061813   |   0.0 |  0.21
Output  | 0.00011051 | 0.00011051 | 0.00011051 |   0.0 |  0.00
Modify  | 0.2859     | 0.2859     | 0.2859     |   0.0 |  0.96
Other   |            | 0.04024    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693508.0 ave      693508 max      693508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693508
Ave neighs/atom = 173.37700
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 = 292.9289979693, Press = 12.630510244634
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -15346.23    -15346.23   -15493.719   -15493.719    285.32766    285.32766    58811.573    58811.573   -1269.4335   -1269.4335 
    7000   -15341.016   -15341.016   -15491.044   -15491.044    290.23867    290.23867    58784.293    58784.293   -91.165579   -91.165579 
Loop time of 29.8885 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.891 ns/day, 8.302 hours/ns, 33.458 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.501     | 29.501     | 29.501     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061885   | 0.061885   | 0.061885   |   0.0 |  0.21
Output  | 7.4822e-05 | 7.4822e-05 | 7.4822e-05 |   0.0 |  0.00
Modify  | 0.28535    | 0.28535    | 0.28535    |   0.0 |  0.95
Other   |            | 0.04018    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693178.0 ave      693178 max      693178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693178
Ave neighs/atom = 173.29450
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 = 292.952395807992, Press = -3.60818099448245
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15341.016   -15341.016   -15491.044   -15491.044    290.23867    290.23867    58784.293    58784.293   -91.165579   -91.165579 
    8000   -15344.552   -15344.552   -15496.273   -15496.273    293.51488    293.51488    58769.602    58769.602   -340.66033   -340.66033 
Loop time of 29.9212 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.888 ns/day, 8.311 hours/ns, 33.421 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.532     | 29.532     | 29.532     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062003   | 0.062003   | 0.062003   |   0.0 |  0.21
Output  | 0.00010538 | 0.00010538 | 0.00010538 |   0.0 |  0.00
Modify  | 0.28652    | 0.28652    | 0.28652    |   0.0 |  0.96
Other   |            | 0.04025    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693382.0 ave      693382 max      693382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693382
Ave neighs/atom = 173.34550
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 = 292.960577636904, Press = 2.92782431231481
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15344.552   -15344.552   -15496.273   -15496.273    293.51488    293.51488    58769.602    58769.602   -340.66033   -340.66033 
    9000   -15341.618   -15341.618   -15493.945   -15493.945    294.68839    294.68839    58771.009    58771.009    18.011878    18.011878 
Loop time of 29.8868 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.891 ns/day, 8.302 hours/ns, 33.460 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.499     | 29.499     | 29.499     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061861   | 0.061861   | 0.061861   |   0.0 |  0.21
Output  | 7.442e-05  | 7.442e-05  | 7.442e-05  |   0.0 |  0.00
Modify  | 0.28548    | 0.28548    | 0.28548    |   0.0 |  0.96
Other   |            | 0.03988    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      694686.0 ave      694686 max      694686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694686
Ave neighs/atom = 173.67150
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 = 293.423933311395, Press = -5.85993184488776
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15341.618   -15341.618   -15493.945   -15493.945    294.68839    294.68839    58771.009    58771.009    18.011878    18.011878 
   10000   -15339.743   -15339.743   -15493.692   -15493.692    297.82454    297.82454    58718.129    58718.129    1863.9271    1863.9271 
Loop time of 29.891 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.891 ns/day, 8.303 hours/ns, 33.455 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.504     | 29.504     | 29.504     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062085   | 0.062085   | 0.062085   |   0.0 |  0.21
Output  | 0.0001038  | 0.0001038  | 0.0001038  |   0.0 |  0.00
Modify  | 0.28517    | 0.28517    | 0.28517    |   0.0 |  0.95
Other   |            | 0.03992    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693748.0 ave      693748 max      693748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693748
Ave neighs/atom = 173.43700
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 = 293.496746681585, Press = -0.160062059007909
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15339.743   -15339.743   -15493.692   -15493.692    297.82454    297.82454    58718.129    58718.129    1863.9271    1863.9271 
   11000   -15336.109   -15336.109   -15493.863   -15493.863     305.1858     305.1858     58705.28     58705.28    2212.7351    2212.7351 
Loop time of 29.7422 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.905 ns/day, 8.262 hours/ns, 33.622 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.36      | 29.36      | 29.36      |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061488   | 0.061488   | 0.061488   |   0.0 |  0.21
Output  | 7.5013e-05 | 7.5013e-05 | 7.5013e-05 |   0.0 |  0.00
Modify  | 0.28224    | 0.28224    | 0.28224    |   0.0 |  0.95
Other   |            | 0.03862    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      694444.0 ave      694444 max      694444 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694444
Ave neighs/atom = 173.61100
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 = 293.442194882135, Press = 2.71547018069142
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15336.109   -15336.109   -15493.863   -15493.863     305.1858     305.1858     58705.28     58705.28    2212.7351    2212.7351 
   12000    -15344.49    -15344.49   -15493.091   -15493.091    287.47803    287.47803    58767.646    58767.646    234.08969    234.08969 
Loop time of 29.7419 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.905 ns/day, 8.262 hours/ns, 33.623 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.36      | 29.36      | 29.36      |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061206   | 0.061206   | 0.061206   |   0.0 |  0.21
Output  | 0.00011199 | 0.00011199 | 0.00011199 |   0.0 |  0.00
Modify  | 0.28181    | 0.28181    | 0.28181    |   0.0 |  0.95
Other   |            | 0.03835    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      694764.0 ave      694764 max      694764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694764
Ave neighs/atom = 173.69100
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 = 293.654827833426, Press = 6.72288756477738
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -15344.49    -15344.49   -15493.091   -15493.091    287.47803    287.47803    58767.646    58767.646    234.08969    234.08969 
   13000   -15341.818   -15341.818   -15498.371   -15498.371    302.86195    302.86195    58759.505    58759.505    68.316041    68.316041 
Loop time of 29.6656 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.912 ns/day, 8.240 hours/ns, 33.709 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.285     | 29.285     | 29.285     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061248   | 0.061248   | 0.061248   |   0.0 |  0.21
Output  | 7.3335e-05 | 7.3335e-05 | 7.3335e-05 |   0.0 |  0.00
Modify  | 0.28073    | 0.28073    | 0.28073    |   0.0 |  0.95
Other   |            | 0.03812    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693786.0 ave      693786 max      693786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693786
Ave neighs/atom = 173.44650
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 = 293.558761540369, Press = 2.45803125870142
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15341.818   -15341.818   -15498.371   -15498.371    302.86195    302.86195    58759.505    58759.505    68.316041    68.316041 
   14000   -15342.433   -15342.433   -15491.668   -15491.668    288.70513    288.70513     58822.22     58822.22   -1352.6649   -1352.6649 
Loop time of 29.6739 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.912 ns/day, 8.243 hours/ns, 33.700 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.294     | 29.294     | 29.294     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060861   | 0.060861   | 0.060861   |   0.0 |  0.21
Output  | 0.00010265 | 0.00010265 | 0.00010265 |   0.0 |  0.00
Modify  | 0.28083    | 0.28083    | 0.28083    |   0.0 |  0.95
Other   |            | 0.03826    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      694218.0 ave      694218 max      694218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694218
Ave neighs/atom = 173.55450
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 = 293.481067654022, Press = 1.30499064233608
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15342.433   -15342.433   -15491.668   -15491.668    288.70513    288.70513     58822.22     58822.22   -1352.6649   -1352.6649 
   15000     -15338.6     -15338.6   -15491.187   -15491.187    295.18885    295.18885    58832.175    58832.175   -1536.4551   -1536.4551 
Loop time of 29.683 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.911 ns/day, 8.245 hours/ns, 33.689 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.303     | 29.303     | 29.303     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061282   | 0.061282   | 0.061282   |   0.0 |  0.21
Output  | 9.5498e-05 | 9.5498e-05 | 9.5498e-05 |   0.0 |  0.00
Modify  | 0.28088    | 0.28088    | 0.28088    |   0.0 |  0.95
Other   |            | 0.03814    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693062.0 ave      693062 max      693062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693062
Ave neighs/atom = 173.26550
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 = 293.433088683246, Press = 0.84473899716681
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000     -15338.6     -15338.6   -15491.187   -15491.187    295.18885    295.18885    58832.175    58832.175   -1536.4551   -1536.4551 
   16000   -15346.042   -15346.042   -15492.685   -15492.685    283.68968    283.68968    58829.811    58829.811    -1840.267    -1840.267 
Loop time of 29.6641 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.913 ns/day, 8.240 hours/ns, 33.711 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.283     | 29.283     | 29.283     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061701   | 0.061701   | 0.061701   |   0.0 |  0.21
Output  | 9.9523e-05 | 9.9523e-05 | 9.9523e-05 |   0.0 |  0.00
Modify  | 0.28067    | 0.28067    | 0.28067    |   0.0 |  0.95
Other   |            | 0.03818    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      692746.0 ave      692746 max      692746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 692746
Ave neighs/atom = 173.18650
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 = 293.460932494838, Press = -1.78103201633675
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15346.042   -15346.042   -15492.685   -15492.685    283.68968    283.68968    58829.811    58829.811    -1840.267    -1840.267 
   17000   -15340.081   -15340.081   -15492.597   -15492.597    295.05228    295.05228    58803.342    58803.342   -696.65122   -696.65122 
Loop time of 29.7651 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.903 ns/day, 8.268 hours/ns, 33.596 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.384     | 29.384     | 29.384     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061422   | 0.061422   | 0.061422   |   0.0 |  0.21
Output  | 7.4529e-05 | 7.4529e-05 | 7.4529e-05 |   0.0 |  0.00
Modify  | 0.28127    | 0.28127    | 0.28127    |   0.0 |  0.94
Other   |            | 0.03831    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693450.0 ave      693450 max      693450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693450
Ave neighs/atom = 173.36250
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 = 293.470003857118, Press = -3.74936549782757
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15340.081   -15340.081   -15492.597   -15492.597    295.05228    295.05228    58803.342    58803.342   -696.65122   -696.65122 
   18000    -15344.99    -15344.99   -15495.185   -15495.185    290.56126    290.56126    58749.587    58749.587    606.71659    606.71659 
Loop time of 29.6874 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.910 ns/day, 8.246 hours/ns, 33.684 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.306     | 29.306     | 29.306     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061329   | 0.061329   | 0.061329   |   0.0 |  0.21
Output  | 0.00011027 | 0.00011027 | 0.00011027 |   0.0 |  0.00
Modify  | 0.28146    | 0.28146    | 0.28146    |   0.0 |  0.95
Other   |            | 0.03835    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      692880.0 ave      692880 max      692880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 692880
Ave neighs/atom = 173.22000
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 = 293.522710585125, Press = -0.947960954585107
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -15344.99    -15344.99   -15495.185   -15495.185    290.56126    290.56126    58749.587    58749.587    606.71659    606.71659 
   19000   -15345.526   -15345.526   -15497.751   -15497.751    294.49077    294.49077    58748.558    58748.558    393.60859    393.60859 
Loop time of 29.7404 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.905 ns/day, 8.261 hours/ns, 33.624 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.358     | 29.358     | 29.358     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061304   | 0.061304   | 0.061304   |   0.0 |  0.21
Output  | 7.7409e-05 | 7.7409e-05 | 7.7409e-05 |   0.0 |  0.00
Modify  | 0.28231    | 0.28231    | 0.28231    |   0.0 |  0.95
Other   |            | 0.03886    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693858.0 ave      693858 max      693858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693858
Ave neighs/atom = 173.46450
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 = 293.485308530588, Press = 1.61368579969844
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15345.526   -15345.526   -15497.751   -15497.751    294.49077    294.49077    58748.558    58748.558    393.60859    393.60859 
   20000   -15339.075   -15339.075   -15490.582   -15490.582    293.10098    293.10098    58761.718    58761.718    661.31466    661.31466 
Loop time of 29.7597 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.903 ns/day, 8.267 hours/ns, 33.603 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.374     | 29.374     | 29.374     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06209    | 0.06209    | 0.06209    |   0.0 |  0.21
Output  | 0.00011538 | 0.00011538 | 0.00011538 |   0.0 |  0.00
Modify  | 0.28398    | 0.28398    | 0.28398    |   0.0 |  0.95
Other   |            | 0.03985    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      694294.0 ave      694294 max      694294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694294
Ave neighs/atom = 173.57350
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 = 293.418462580266, Press = 0.6413432396159
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15339.075   -15339.075   -15490.582   -15490.582    293.10098    293.10098    58761.718    58761.718    661.31466    661.31466 
   21000   -15342.833   -15342.833   -15494.525   -15494.525    293.45934    293.45934    58762.967    58762.967      223.967      223.967 
Loop time of 29.1434 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.965 ns/day, 8.095 hours/ns, 34.313 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.769     | 28.769     | 28.769     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060588   | 0.060588   | 0.060588   |   0.0 |  0.21
Output  | 0.00011196 | 0.00011196 | 0.00011196 |   0.0 |  0.00
Modify  | 0.27556    | 0.27556    | 0.27556    |   0.0 |  0.95
Other   |            | 0.03826    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693622.0 ave      693622 max      693622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693622
Ave neighs/atom = 173.40550
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 = 293.437230314046, Press = -2.03669951556649
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -15342.833   -15342.833   -15494.525   -15494.525    293.45934    293.45934    58762.967    58762.967      223.967      223.967 
   22000   -15341.985   -15341.985   -15491.501   -15491.501    289.24792    289.24792    58770.658    58770.658    305.36432    305.36432 
Loop time of 28.8381 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.996 ns/day, 8.011 hours/ns, 34.676 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.466     | 28.466     | 28.466     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060051   | 0.060051   | 0.060051   |   0.0 |  0.21
Output  | 0.0001047  | 0.0001047  | 0.0001047  |   0.0 |  0.00
Modify  | 0.27456    | 0.27456    | 0.27456    |   0.0 |  0.95
Other   |            | 0.03753    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693840.0 ave      693840 max      693840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693840
Ave neighs/atom = 173.46000
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 = 293.523923250256, Press = 0.747703003013041
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15341.985   -15341.985   -15491.501   -15491.501    289.24792    289.24792    58770.658    58770.658    305.36432    305.36432 
   23000   -15339.116   -15339.116   -15492.358   -15492.358    296.45579    296.45579    58767.714    58767.714    387.50719    387.50719 
Loop time of 28.7889 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.001 ns/day, 7.997 hours/ns, 34.736 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.419     | 28.419     | 28.419     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059963   | 0.059963   | 0.059963   |   0.0 |  0.21
Output  | 0.00010397 | 0.00010397 | 0.00010397 |   0.0 |  0.00
Modify  | 0.2732     | 0.2732     | 0.2732     |   0.0 |  0.95
Other   |            | 0.03676    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693480.0 ave      693480 max      693480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693480
Ave neighs/atom = 173.37000
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 = 293.488264993266, Press = 1.50693988315552
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15339.116   -15339.116   -15492.358   -15492.358    296.45579    296.45579    58767.714    58767.714    387.50719    387.50719 
   24000   -15343.065   -15343.065   -15492.455   -15492.455    289.00508    289.00508    58734.552    58734.552    1436.6481    1436.6481 
Loop time of 28.8027 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.000 ns/day, 8.001 hours/ns, 34.719 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.433     | 28.433     | 28.433     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05954    | 0.05954    | 0.05954    |   0.0 |  0.21
Output  | 0.00010422 | 0.00010422 | 0.00010422 |   0.0 |  0.00
Modify  | 0.2734     | 0.2734     | 0.2734     |   0.0 |  0.95
Other   |            | 0.03655    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693270.0 ave      693270 max      693270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693270
Ave neighs/atom = 173.31750
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 = 293.579443797614, Press = 2.71503870196629
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15343.065   -15343.065   -15492.455   -15492.455    289.00508    289.00508    58734.552    58734.552    1436.6481    1436.6481 
   25000   -15343.913   -15343.913    -15493.68    -15493.68    289.73259    289.73259    58769.315    58769.315    173.79173    173.79173 
Loop time of 28.802 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.000 ns/day, 8.001 hours/ns, 34.720 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.433     | 28.433     | 28.433     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059609   | 0.059609   | 0.059609   |   0.0 |  0.21
Output  | 7.4071e-05 | 7.4071e-05 | 7.4071e-05 |   0.0 |  0.00
Modify  | 0.27296    | 0.27296    | 0.27296    |   0.0 |  0.95
Other   |            | 0.03662    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693718.0 ave      693718 max      693718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693718
Ave neighs/atom = 173.42950
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 = 293.542034355978, Press = 2.13386014961537
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -15343.913   -15343.913    -15493.68    -15493.68    289.73259    289.73259    58769.315    58769.315    173.79173    173.79173 
   26000    -15338.51    -15338.51    -15492.26    -15492.26    297.43862    297.43862    58805.375    58805.375     -686.941     -686.941 
Loop time of 28.8533 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.994 ns/day, 8.015 hours/ns, 34.658 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.482     | 28.482     | 28.482     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059818   | 0.059818   | 0.059818   |   0.0 |  0.21
Output  | 0.00011606 | 0.00011606 | 0.00011606 |   0.0 |  0.00
Modify  | 0.27398    | 0.27398    | 0.27398    |   0.0 |  0.95
Other   |            | 0.03712    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693442.0 ave      693442 max      693442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693442
Ave neighs/atom = 173.36050
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 = 293.530994461018, Press = 1.10184404208099
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -15338.51    -15338.51    -15492.26    -15492.26    297.43862    297.43862    58805.375    58805.375     -686.941     -686.941 
   27000   -15342.508   -15342.508   -15495.561   -15495.561    296.09027    296.09027    58789.109    58789.109   -572.92871   -572.92871 
Loop time of 28.7553 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.005 ns/day, 7.988 hours/ns, 34.776 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.388     | 28.388     | 28.388     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059507   | 0.059507   | 0.059507   |   0.0 |  0.21
Output  | 8.0931e-05 | 8.0931e-05 | 8.0931e-05 |   0.0 |  0.00
Modify  | 0.27151    | 0.27151    | 0.27151    |   0.0 |  0.94
Other   |            | 0.03589    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      692874.0 ave      692874 max      692874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 692874
Ave neighs/atom = 173.21850
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 = 293.579793860363, Press = -0.27350087637926
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -15342.508   -15342.508   -15495.561   -15495.561    296.09027    296.09027    58789.109    58789.109   -572.92871   -572.92871 
   28000   -15343.769   -15343.769   -15494.379   -15494.379    291.36479    291.36479    58791.364    58791.364   -687.85491   -687.85491 
Loop time of 28.7601 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.004 ns/day, 7.989 hours/ns, 34.770 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.393     | 28.393     | 28.393     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059663   | 0.059663   | 0.059663   |   0.0 |  0.21
Output  | 0.00010141 | 0.00010141 | 0.00010141 |   0.0 |  0.00
Modify  | 0.27106    | 0.27106    | 0.27106    |   0.0 |  0.94
Other   |            | 0.03578    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693540.0 ave      693540 max      693540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693540
Ave neighs/atom = 173.38500
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 = 293.554624511544, Press = -0.0897397013994083
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -15343.769   -15343.769   -15494.379   -15494.379    291.36479    291.36479    58791.364    58791.364   -687.85491   -687.85491 
   29000   -15338.775   -15338.775   -15490.262   -15490.262    293.06104    293.06104    58774.726    58774.726    399.44341    399.44341 
Loop time of 28.7553 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.005 ns/day, 7.988 hours/ns, 34.776 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.389     | 28.389     | 28.389     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059411   | 0.059411   | 0.059411   |   0.0 |  0.21
Output  | 7.4705e-05 | 7.4705e-05 | 7.4705e-05 |   0.0 |  0.00
Modify  | 0.27121    | 0.27121    | 0.27121    |   0.0 |  0.94
Other   |            | 0.03576    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693410.0 ave      693410 max      693410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693410
Ave neighs/atom = 173.35250
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 = 293.556359896499, Press = -1.16591498631353
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -15338.775   -15338.775   -15490.262   -15490.262    293.06104    293.06104    58774.726    58774.726    399.44341    399.44341 
   30000   -15341.995   -15341.995   -15493.554   -15493.554     293.2012     293.2012    58724.969    58724.969    1552.6894    1552.6894 
Loop time of 28.7846 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.002 ns/day, 7.996 hours/ns, 34.741 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.416     | 28.416     | 28.416     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059434   | 0.059434   | 0.059434   |   0.0 |  0.21
Output  | 0.00010277 | 0.00010277 | 0.00010277 |   0.0 |  0.00
Modify  | 0.27252    | 0.27252    | 0.27252    |   0.0 |  0.95
Other   |            | 0.0363     |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693310.0 ave      693310 max      693310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693310
Ave neighs/atom = 173.32750
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 = 293.476369799996, Press = 0.410783377540076
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -15341.995   -15341.995   -15493.554   -15493.554     293.2012     293.2012    58724.969    58724.969    1552.6894    1552.6894 
   31000   -15344.551   -15344.551   -15494.621   -15494.621    290.31966    290.31966    58746.402    58746.402     694.5052     694.5052 
Loop time of 28.7934 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.001 ns/day, 7.998 hours/ns, 34.730 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.425     | 28.425     | 28.425     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059531   | 0.059531   | 0.059531   |   0.0 |  0.21
Output  | 7.6225e-05 | 7.6225e-05 | 7.6225e-05 |   0.0 |  0.00
Modify  | 0.27264    | 0.27264    | 0.27264    |   0.0 |  0.95
Other   |            | 0.03622    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      694142.0 ave      694142 max      694142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694142
Ave neighs/atom = 173.53550
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 = 293.445997914093, Press = 2.57258579029753
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -15344.551   -15344.551   -15494.621   -15494.621    290.31966    290.31966    58746.402    58746.402     694.5052     694.5052 
   32000   -15338.351   -15338.351   -15492.131   -15492.131    297.49781    297.49781    58806.115    58806.115   -815.31225   -815.31225 
Loop time of 28.7905 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.001 ns/day, 7.997 hours/ns, 34.734 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.421     | 28.421     | 28.421     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059793   | 0.059793   | 0.059793   |   0.0 |  0.21
Output  | 7.3168e-05 | 7.3168e-05 | 7.3168e-05 |   0.0 |  0.00
Modify  | 0.27342    | 0.27342    | 0.27342    |   0.0 |  0.95
Other   |            | 0.03655    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      694066.0 ave      694066 max      694066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694066
Ave neighs/atom = 173.51650
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 = 293.390040112903, Press = 1.2580308280021
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -15338.351   -15338.351   -15492.131   -15492.131    297.49781    297.49781    58806.115    58806.115   -815.31225   -815.31225 
   33000   -15335.239   -15335.239   -15488.095   -15488.095    295.70935    295.70935    58844.758    58844.758   -1634.0286   -1634.0286 
Loop time of 28.8354 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.996 ns/day, 8.010 hours/ns, 34.680 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.463     | 28.463     | 28.463     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060111   | 0.060111   | 0.060111   |   0.0 |  0.21
Output  | 0.00010588 | 0.00010588 | 0.00010588 |   0.0 |  0.00
Modify  | 0.27476    | 0.27476    | 0.27476    |   0.0 |  0.95
Other   |            | 0.03722    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693282.0 ave      693282 max      693282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693282
Ave neighs/atom = 173.32050
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 = 293.390768628235, Press = 0.689107249981893
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -15335.239   -15335.239   -15488.095   -15488.095    295.70935    295.70935    58844.758    58844.758   -1634.0286   -1634.0286 
   34000   -15344.045   -15344.045   -15495.391   -15495.391    292.78858    292.78858    58824.821    58824.821   -1864.9769   -1864.9769 
Loop time of 28.8084 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.999 ns/day, 8.002 hours/ns, 34.712 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.439     | 28.439     | 28.439     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059695   | 0.059695   | 0.059695   |   0.0 |  0.21
Output  | 7.2202e-05 | 7.2202e-05 | 7.2202e-05 |   0.0 |  0.00
Modify  | 0.27277    | 0.27277    | 0.27277    |   0.0 |  0.95
Other   |            | 0.03634    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      692580.0 ave      692580 max      692580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 692580
Ave neighs/atom = 173.14500
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 = 293.429389883431, Press = 0.324552331811438
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -15344.045   -15344.045   -15495.391   -15495.391    292.78858    292.78858    58824.821    58824.821   -1864.9769   -1864.9769 
   35000    -15342.53    -15342.53   -15493.297   -15493.297    291.67046    291.67046    58767.265    58767.265    249.52137    249.52137 
Loop time of 28.8437 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.995 ns/day, 8.012 hours/ns, 34.670 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.474     | 28.474     | 28.474     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059884   | 0.059884   | 0.059884   |   0.0 |  0.21
Output  | 0.00011215 | 0.00011215 | 0.00011215 |   0.0 |  0.00
Modify  | 0.27287    | 0.27287    | 0.27287    |   0.0 |  0.95
Other   |            | 0.03632    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693418.0 ave      693418 max      693418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693418
Ave neighs/atom = 173.35450
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 = 293.423640751145, Press = -0.41691208676168
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    -15342.53    -15342.53   -15493.297   -15493.297    291.67046    291.67046    58767.265    58767.265    249.52137    249.52137 
   36000   -15337.782   -15337.782   -15491.394   -15491.394    297.17194    297.17194      58811.6      58811.6   -922.28218   -922.28218 
Loop time of 28.8288 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.997 ns/day, 8.008 hours/ns, 34.688 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.46      | 28.46      | 28.46      |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059886   | 0.059886   | 0.059886   |   0.0 |  0.21
Output  | 8.1954e-05 | 8.1954e-05 | 8.1954e-05 |   0.0 |  0.00
Modify  | 0.27298    | 0.27298    | 0.27298    |   0.0 |  0.95
Other   |            | 0.03631    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693682.0 ave      693682 max      693682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693682
Ave neighs/atom = 173.42050
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 = 293.420195407237, Press = 0.238586447144797
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -15337.782   -15337.782   -15491.394   -15491.394    297.17194    297.17194      58811.6      58811.6   -922.28218   -922.28218 
   37000   -15348.138   -15348.138    -15496.32    -15496.32     286.6674     286.6674    58750.505    58750.505    385.67022    385.67022 
Loop time of 28.8364 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.996 ns/day, 8.010 hours/ns, 34.678 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.466     | 28.466     | 28.466     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059783   | 0.059783   | 0.059783   |   0.0 |  0.21
Output  | 0.00011958 | 0.00011958 | 0.00011958 |   0.0 |  0.00
Modify  | 0.27403    | 0.27403    | 0.27403    |   0.0 |  0.95
Other   |            | 0.03691    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693156.0 ave      693156 max      693156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693156
Ave neighs/atom = 173.28900
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 = 293.392154197245, Press = 0.183269839119685
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -15348.138   -15348.138    -15496.32    -15496.32     286.6674     286.6674    58750.505    58750.505    385.67022    385.67022 
   38000   -15342.932   -15342.932   -15492.311   -15492.311    288.98344    288.98344    58771.083    58771.083    198.06001    198.06001 
Loop time of 28.8209 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.998 ns/day, 8.006 hours/ns, 34.697 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.453     | 28.453     | 28.453     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059672   | 0.059672   | 0.059672   |   0.0 |  0.21
Output  | 7.3482e-05 | 7.3482e-05 | 7.3482e-05 |   0.0 |  0.00
Modify  | 0.27248    | 0.27248    | 0.27248    |   0.0 |  0.95
Other   |            | 0.0361     |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      694104.0 ave      694104 max      694104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694104
Ave neighs/atom = 173.52600
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 = 293.383216277616, Press = -0.240055077316815
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -15342.932   -15342.932   -15492.311   -15492.311    288.98344    288.98344    58771.083    58771.083    198.06001    198.06001 
   39000   -15341.916   -15341.916   -15494.726   -15494.726    295.62032    295.62032    58799.961    58799.961   -909.63297   -909.63297 
Loop time of 28.8041 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.000 ns/day, 8.001 hours/ns, 34.717 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.435     | 28.435     | 28.435     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059841   | 0.059841   | 0.059841   |   0.0 |  0.21
Output  | 0.00010597 | 0.00010597 | 0.00010597 |   0.0 |  0.00
Modify  | 0.27236    | 0.27236    | 0.27236    |   0.0 |  0.95
Other   |            | 0.03634    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693500.0 ave      693500 max      693500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693500
Ave neighs/atom = 173.37500
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 = 293.395806115406, Press = 0.473738785981665
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -15341.916   -15341.916   -15494.726   -15494.726    295.62032    295.62032    58799.961    58799.961   -909.63297   -909.63297 
   40000   -15345.386   -15345.386   -15495.987   -15495.987    291.34823    291.34823    58808.262    58808.262   -1361.9418   -1361.9418 
Loop time of 28.8037 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.000 ns/day, 8.001 hours/ns, 34.718 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.436     | 28.436     | 28.436     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059464   | 0.059464   | 0.059464   |   0.0 |  0.21
Output  | 7.5268e-05 | 7.5268e-05 | 7.5268e-05 |   0.0 |  0.00
Modify  | 0.2721     | 0.2721     | 0.2721     |   0.0 |  0.94
Other   |            | 0.03602    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693186.0 ave      693186 max      693186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693186
Ave neighs/atom = 173.29650
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 = 293.43031254655, Press = -0.684228636060778
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -15345.386   -15345.386   -15495.987   -15495.987    291.34823    291.34823    58808.262    58808.262   -1361.9418   -1361.9418 
   41000   -15343.533   -15343.533   -15495.361   -15495.361    293.72148    293.72148     58757.39     58757.39    220.17413    220.17413 
Loop time of 28.7929 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.001 ns/day, 7.998 hours/ns, 34.731 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.423     | 28.423     | 28.423     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059879   | 0.059879   | 0.059879   |   0.0 |  0.21
Output  | 0.00013605 | 0.00013605 | 0.00013605 |   0.0 |  0.00
Modify  | 0.27335    | 0.27335    | 0.27335    |   0.0 |  0.95
Other   |            | 0.03668    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693056.0 ave      693056 max      693056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693056
Ave neighs/atom = 173.26400
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 = 293.458263652252, Press = -1.43671971914945
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -15343.533   -15343.533   -15495.361   -15495.361    293.72148    293.72148     58757.39     58757.39    220.17413    220.17413 
   42000    -15345.04    -15345.04   -15494.744   -15494.744    289.61083    289.61083     58722.05     58722.05    1399.4833    1399.4833 
Loop time of 28.8096 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.999 ns/day, 8.003 hours/ns, 34.711 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.44      | 28.44      | 28.44      |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059861   | 0.059861   | 0.059861   |   0.0 |  0.21
Output  | 7.5385e-05 | 7.5385e-05 | 7.5385e-05 |   0.0 |  0.00
Modify  | 0.27312    | 0.27312    | 0.27312    |   0.0 |  0.95
Other   |            | 0.03665    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693844.0 ave      693844 max      693844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693844
Ave neighs/atom = 173.46100
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 = 293.469918271917, Press = -0.0318344963345233
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000    -15345.04    -15345.04   -15494.744   -15494.744    289.61083    289.61083     58722.05     58722.05    1399.4833    1399.4833 
   43000   -15342.975   -15342.975   -15496.133   -15496.133     296.2957     296.2957    58746.112    58746.112    500.79179    500.79179 
Loop time of 28.8614 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.994 ns/day, 8.017 hours/ns, 34.648 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.493     | 28.493     | 28.493     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059685   | 0.059685   | 0.059685   |   0.0 |  0.21
Output  | 0.00010769 | 0.00010769 | 0.00010769 |   0.0 |  0.00
Modify  | 0.27279    | 0.27279    | 0.27279    |   0.0 |  0.95
Other   |            | 0.03623    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      694438.0 ave      694438 max      694438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694438
Ave neighs/atom = 173.60950
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 = 293.400914177281, Press = 0.349438827061986
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -15342.975   -15342.975   -15496.133   -15496.133     296.2957     296.2957    58746.112    58746.112    500.79179    500.79179 
   44000   -15341.771   -15341.771   -15492.851   -15492.851    292.27465    292.27465    58775.905    58775.905   -50.460993   -50.460993 
Loop time of 28.8203 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.998 ns/day, 8.006 hours/ns, 34.698 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.45      | 28.45      | 28.45      |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059774   | 0.059774   | 0.059774   |   0.0 |  0.21
Output  | 7.5372e-05 | 7.5372e-05 | 7.5372e-05 |   0.0 |  0.00
Modify  | 0.2736     | 0.2736     | 0.2736     |   0.0 |  0.95
Other   |            | 0.03675    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      694460.0 ave      694460 max      694460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694460
Ave neighs/atom = 173.61500
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 = 293.407780755168, Press = 0.516877868377812
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -15341.771   -15341.771   -15492.851   -15492.851    292.27465    292.27465    58775.905    58775.905   -50.460993   -50.460993 
   45000   -15343.295   -15343.295   -15495.074   -15495.074    293.62527    293.62527    58786.264    58786.264    -585.3846    -585.3846 
Loop time of 28.8339 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.996 ns/day, 8.009 hours/ns, 34.681 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.464     | 28.464     | 28.464     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059936   | 0.059936   | 0.059936   |   0.0 |  0.21
Output  | 0.00010399 | 0.00010399 | 0.00010399 |   0.0 |  0.00
Modify  | 0.27343    | 0.27343    | 0.27343    |   0.0 |  0.95
Other   |            | 0.03671    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693874.0 ave      693874 max      693874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693874
Ave neighs/atom = 173.46850
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 = 293.418613908856, Press = 0.397063799832823
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -15343.295   -15343.295   -15495.074   -15495.074    293.62527    293.62527    58786.264    58786.264    -585.3846    -585.3846 
   46000   -15341.591   -15341.591   -15492.555   -15492.555     292.0496     292.0496     58773.81     58773.81    131.09728    131.09728 
Loop time of 28.8241 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.997 ns/day, 8.007 hours/ns, 34.693 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.454     | 28.454     | 28.454     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060149   | 0.060149   | 0.060149   |   0.0 |  0.21
Output  | 7.5475e-05 | 7.5475e-05 | 7.5475e-05 |   0.0 |  0.00
Modify  | 0.27327    | 0.27327    | 0.27327    |   0.0 |  0.95
Other   |            | 0.03655    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693956.0 ave      693956 max      693956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693956
Ave neighs/atom = 173.48900
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 = 293.419221678591, Press = -0.819648390124436
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -15341.591   -15341.591   -15492.555   -15492.555     292.0496     292.0496     58773.81     58773.81    131.09728    131.09728 
   47000   -15343.328   -15343.328   -15492.842   -15492.842    289.24604    289.24604    58764.503    58764.503    313.02478    313.02478 
Loop time of 28.827 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.997 ns/day, 8.008 hours/ns, 34.690 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.457     | 28.457     | 28.457     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059798   | 0.059798   | 0.059798   |   0.0 |  0.21
Output  | 0.000116   | 0.000116   | 0.000116   |   0.0 |  0.00
Modify  | 0.27331    | 0.27331    | 0.27331    |   0.0 |  0.95
Other   |            | 0.03658    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693712.0 ave      693712 max      693712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693712
Ave neighs/atom = 173.42800
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 = 293.375022897997, Press = 0.0341522366969679
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -15343.328   -15343.328   -15492.842   -15492.842    289.24604    289.24604    58764.503    58764.503    313.02478    313.02478 
   48000   -15348.555   -15348.555   -15496.714   -15496.714    286.62264    286.62264    58665.274    58665.274    2950.8582    2950.8582 
Loop time of 28.8242 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.997 ns/day, 8.007 hours/ns, 34.693 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.455     | 28.455     | 28.455     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059833   | 0.059833   | 0.059833   |   0.0 |  0.21
Output  | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 |   0.0 |  0.00
Modify  | 0.27294    | 0.27294    | 0.27294    |   0.0 |  0.95
Other   |            | 0.03641    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      693916.0 ave      693916 max      693916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 693916
Ave neighs/atom = 173.47900
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
58773.6141236258

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0