# 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 3.56700000166893*${_u_distance}
variable latticeconst_converted equal 3.56700000166893*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56700000166893
Lattice spacing in x,y,z = 3.5670000 3.5670000 3.5670000
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 (35.670000 35.670000 35.670000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.670000 35.670000 35.670000)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_001
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 45384.6853267038    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.6853267038/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.6853267038/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.6853267038/(1*1*${_u_distance})
variable      V0_metal equal 45384.6853267038/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45384.6853267038*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45384.6853267038 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_430846853065_001#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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.65 | 10.65 | 10.65 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58615.539   -58615.539       -58960       -58960       333.15       333.15    45384.685    45384.685     8106.795     8106.795 
    1000   -58227.177   -58227.177   -58583.255   -58583.255    344.38461    344.38461     45881.03     45881.03   -3473.4261   -3473.4261 
Loop time of 475.347 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.182 ns/day, 132.041 hours/ns, 2.104 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 473.42     | 473.42     | 473.42     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30466    | 0.30466    | 0.30466    |   0.0 |  0.06
Output  | 0.00027683 | 0.00027683 | 0.00027683 |   0.0 |  0.00
Modify  | 1.4442     | 1.4442     | 1.4442     |   0.0 |  0.30
Other   |            | 0.1793     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26400e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1264000
Ave neighs/atom = 158.00000
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58227.177   -58227.177   -58583.255   -58583.255    344.38461    344.38461     45881.03     45881.03   -3473.4261   -3473.4261 
    2000   -58264.027   -58264.027   -58591.576   -58591.576    316.79381    316.79381     45811.25     45811.25    1531.2608    1531.2608 
Loop time of 522.872 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.165 ns/day, 145.242 hours/ns, 1.913 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    | 520.69     | 520.69     | 520.69     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31737    | 0.31737    | 0.31737    |   0.0 |  0.06
Output  | 0.00032234 | 0.00032234 | 0.00032234 |   0.0 |  0.00
Modify  | 1.6788     | 1.6788     | 1.6788     |   0.0 |  0.32
Other   |            | 0.1893     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263986
Ave neighs/atom = 157.99825
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58264.027   -58264.027   -58591.576   -58591.576    316.79381    316.79381     45811.25     45811.25    1531.2608    1531.2608 
    3000   -58247.799   -58247.799   -58592.947   -58592.947    333.81439    333.81439    45832.282    45832.282   -83.296205   -83.296205 
Loop time of 475.291 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.182 ns/day, 132.025 hours/ns, 2.104 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 473.37     | 473.37     | 473.37     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30291    | 0.30291    | 0.30291    |   0.0 |  0.06
Output  | 0.00027701 | 0.00027701 | 0.00027701 |   0.0 |  0.00
Modify  | 1.4354     | 1.4354     | 1.4354     |   0.0 |  0.30
Other   |            | 0.1775     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263990
Ave neighs/atom = 157.99875
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58247.799   -58247.799   -58592.947   -58592.947    333.81439    333.81439    45832.282    45832.282   -83.296205   -83.296205 
    4000   -58252.656   -58252.656   -58590.072   -58590.072    326.33637    326.33637    45831.305    45831.305    16.931689    16.931689 
Loop time of 445.372 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.194 ns/day, 123.714 hours/ns, 2.245 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    | 443.61     | 443.61     | 443.61     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29413    | 0.29413    | 0.29413    |   0.0 |  0.07
Output  | 0.00030532 | 0.00030532 | 0.00030532 |   0.0 |  0.00
Modify  | 1.2992     | 1.2992     | 1.2992     |   0.0 |  0.29
Other   |            | 0.1665     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263988
Ave neighs/atom = 157.99850
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58252.656   -58252.656   -58590.072   -58590.072    326.33637    326.33637    45831.305    45831.305    16.931689    16.931689 
    5000   -58256.451   -58256.451   -58593.249   -58593.249    325.73861    325.73861     45813.72     45813.72    1407.4039    1407.4039 
Loop time of 494.827 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.175 ns/day, 137.452 hours/ns, 2.021 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    | 492.8      | 492.8      | 492.8      |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31303    | 0.31303    | 0.31303    |   0.0 |  0.06
Output  | 0.00032339 | 0.00032339 | 0.00032339 |   0.0 |  0.00
Modify  | 1.5263     | 1.5263     | 1.5263     |   0.0 |  0.31
Other   |            | 0.1845     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263986
Ave neighs/atom = 157.99825
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 = 332.906692154321, Press = 231.815744865449
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58256.451   -58256.451   -58593.249   -58593.249    325.73861    325.73861     45813.72     45813.72    1407.4039    1407.4039 
    6000   -58246.957   -58246.957   -58597.419   -58597.419    338.95395    338.95395    45861.606    45861.606   -3129.3491   -3129.3491 
Loop time of 454.727 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.190 ns/day, 126.313 hours/ns, 2.199 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    | 452.88     | 452.88     | 452.88     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2947     | 0.2947     | 0.2947     |   0.0 |  0.06
Output  | 0.00023061 | 0.00023061 | 0.00023061 |   0.0 |  0.00
Modify  | 1.3825     | 1.3825     | 1.3825     |   0.0 |  0.30
Other   |            | 0.1719     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26398e+06 ave 1.26398e+06 max 1.26398e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263982
Ave neighs/atom = 157.99775
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 = 332.74218797418, Press = -25.6253067911906
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58246.957   -58246.957   -58597.419   -58597.419    338.95395    338.95395    45861.606    45861.606   -3129.3491   -3129.3491 
    7000   -58259.227   -58259.227   -58604.625   -58604.625    334.05617    334.05617    45772.999    45772.999    4545.5812    4545.5812 
Loop time of 456.301 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.189 ns/day, 126.750 hours/ns, 2.192 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    | 454.44     | 454.44     | 454.44     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29558    | 0.29558    | 0.29558    |   0.0 |  0.06
Output  | 0.00033436 | 0.00033436 | 0.00033436 |   0.0 |  0.00
Modify  | 1.3943     | 1.3943     | 1.3943     |   0.0 |  0.31
Other   |            | 0.1723     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263988
Ave neighs/atom = 157.99850
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 = 332.998318477969, Press = -9.40553963514401
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58259.227   -58259.227   -58604.625   -58604.625    334.05617    334.05617    45772.999    45772.999    4545.5812    4545.5812 
    8000   -58247.425   -58247.425   -58594.288   -58594.288    335.47335    335.47335    45859.734    45859.734   -2759.6506   -2759.6506 
Loop time of 517.041 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.167 ns/day, 143.622 hours/ns, 1.934 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    | 514.86     | 514.86     | 514.86     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32524    | 0.32524    | 0.32524    |   0.0 |  0.06
Output  | 0.00025585 | 0.00025585 | 0.00025585 |   0.0 |  0.00
Modify  | 1.6637     | 1.6637     | 1.6637     |   0.0 |  0.32
Other   |            | 0.1954     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26400e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263996
Ave neighs/atom = 157.99950
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 = 333.086196815042, Press = 19.0291330276158
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58247.425   -58247.425   -58594.288   -58594.288    335.47335    335.47335    45859.734    45859.734   -2759.6506   -2759.6506 
    9000   -58255.901   -58255.901   -58599.202   -58599.202    332.02736    332.02736    45817.556    45817.556    688.81823    688.81823 
Loop time of 507.323 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.170 ns/day, 140.923 hours/ns, 1.971 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    | 505.18     | 505.18     | 505.18     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32269    | 0.32269    | 0.32269    |   0.0 |  0.06
Output  | 0.00022895 | 0.00022895 | 0.00022895 |   0.0 |  0.00
Modify  | 1.6264     | 1.6264     | 1.6264     |   0.0 |  0.32
Other   |            | 0.1895     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263988
Ave neighs/atom = 157.99850
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 = 333.004540386317, Press = -9.49990124652115
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58255.901   -58255.901   -58599.202   -58599.202    332.02736    332.02736    45817.556    45817.556    688.81823    688.81823 
   10000   -58254.161   -58254.161   -58595.688   -58595.688    330.31215    330.31215    45823.534    45823.534    393.81943    393.81943 
Loop time of 441.335 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.196 ns/day, 122.593 hours/ns, 2.266 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    | 439.56     | 439.56     | 439.56     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28739    | 0.28739    | 0.28739    |   0.0 |  0.07
Output  | 0.00022768 | 0.00022768 | 0.00022768 |   0.0 |  0.00
Modify  | 1.3209     | 1.3209     | 1.3209     |   0.0 |  0.30
Other   |            | 0.1682     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263986
Ave neighs/atom = 157.99825
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 = 333.125261763189, Press = 7.28237437316549
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58254.161   -58254.161   -58595.688   -58595.688    330.31215    330.31215    45823.534    45823.534    393.81943    393.81943 
   11000   -58245.319   -58245.319   -58599.486   -58599.486    342.53657    342.53657    45842.088    45842.088   -1363.8145   -1363.8145 
Loop time of 447.549 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.193 ns/day, 124.319 hours/ns, 2.234 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    | 445.75     | 445.75     | 445.75     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28834    | 0.28834    | 0.28834    |   0.0 |  0.06
Output  | 0.00022477 | 0.00022477 | 0.00022477 |   0.0 |  0.00
Modify  | 1.3452     | 1.3452     | 1.3452     |   0.0 |  0.30
Other   |            | 0.1695     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26398e+06 ave 1.26398e+06 max 1.26398e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263982
Ave neighs/atom = 157.99775
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 = 333.179639406961, Press = -5.74718737673173
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58245.319   -58245.319   -58599.486   -58599.486    342.53657    342.53657    45842.088    45842.088   -1363.8145   -1363.8145 
   12000   -58254.329   -58254.329   -58598.755   -58598.755    333.11692    333.11692    45788.487    45788.487    3628.6802    3628.6802 
Loop time of 443.278 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 123.133 hours/ns, 2.256 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    | 441.49     | 441.49     | 441.49     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28699    | 0.28699    | 0.28699    |   0.0 |  0.06
Output  | 0.00022798 | 0.00022798 | 0.00022798 |   0.0 |  0.00
Modify  | 1.3298     | 1.3298     | 1.3298     |   0.0 |  0.30
Other   |            | 0.1685     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26400e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263996
Ave neighs/atom = 157.99950
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 = 333.355056131202, Press = 8.61909800267581
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58254.329   -58254.329   -58598.755   -58598.755    333.11692    333.11692    45788.487    45788.487    3628.6802    3628.6802 
   13000   -58242.918   -58242.918   -58588.322   -58588.322    334.06183    334.06183    45887.946    45887.946   -4902.0741   -4902.0741 
Loop time of 441.968 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 122.769 hours/ns, 2.263 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    | 440.19     | 440.19     | 440.19     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28454    | 0.28454    | 0.28454    |   0.0 |  0.06
Output  | 0.00027396 | 0.00027396 | 0.00027396 |   0.0 |  0.00
Modify  | 1.3236     | 1.3236     | 1.3236     |   0.0 |  0.30
Other   |            | 0.1684     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263994
Ave neighs/atom = 157.99925
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 = 333.423606982167, Press = -0.174701673622977
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58242.918   -58242.918   -58588.322   -58588.322    334.06183    334.06183    45887.946    45887.946   -4902.0741   -4902.0741 
   14000   -58253.643   -58253.643   -58595.353   -58595.353    330.48933    330.48933    45798.925    45798.925    2775.1904    2775.1904 
Loop time of 495.792 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.174 ns/day, 137.720 hours/ns, 2.017 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    | 493.7      | 493.7      | 493.7      |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31671    | 0.31671    | 0.31671    |   0.0 |  0.06
Output  | 0.00023113 | 0.00023113 | 0.00023113 |   0.0 |  0.00
Modify  | 1.5827     | 1.5827     | 1.5827     |   0.0 |  0.32
Other   |            | 0.1874     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263990
Ave neighs/atom = 157.99875
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 = 333.53004737962, Press = -3.53676177465373
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58253.643   -58253.643   -58595.353   -58595.353    330.48933    330.48933    45798.925    45798.925    2775.1904    2775.1904 
   15000    -58250.38    -58250.38   -58592.688   -58592.688    331.06713    331.06713    45842.585    45842.585   -1081.0473   -1081.0473 
Loop time of 470.583 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.184 ns/day, 130.717 hours/ns, 2.125 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    | 468.65     | 468.65     | 468.65     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30109    | 0.30109    | 0.30109    |   0.0 |  0.06
Output  | 0.0002334  | 0.0002334  | 0.0002334  |   0.0 |  0.00
Modify  | 1.454      | 1.454      | 1.454      |   0.0 |  0.31
Other   |            | 0.1768     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26400e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263996
Ave neighs/atom = 157.99950
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 = 333.496293557054, Press = 3.87407391913633
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -58250.38    -58250.38   -58592.688   -58592.688    331.06713    331.06713    45842.585    45842.585   -1081.0473   -1081.0473 
   16000   -58261.238   -58261.238     -58602.3     -58602.3    329.86336    329.86336    45817.085    45817.085    359.58898    359.58898 
Loop time of 483.657 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.179 ns/day, 134.349 hours/ns, 2.068 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    | 481.65     | 481.65     | 481.65     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3099     | 0.3099     | 0.3099     |   0.0 |  0.06
Output  | 0.00023778 | 0.00023778 | 0.00023778 |   0.0 |  0.00
Modify  | 1.5185     | 1.5185     | 1.5185     |   0.0 |  0.31
Other   |            | 0.1831     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263994
Ave neighs/atom = 157.99925
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 = 333.373044799911, Press = -5.09591831146933
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58261.238   -58261.238     -58602.3     -58602.3    329.86336    329.86336    45817.085    45817.085    359.58898    359.58898 
   17000   -58253.891   -58253.891   -58601.556   -58601.556    336.24856    336.24856    45820.044    45820.044    390.68546    390.68546 
Loop time of 499.224 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.173 ns/day, 138.673 hours/ns, 2.003 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 497.15     | 497.15     | 497.15     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31756    | 0.31756    | 0.31756    |   0.0 |  0.06
Output  | 0.00023398 | 0.00023398 | 0.00023398 |   0.0 |  0.00
Modify  | 1.5704     | 1.5704     | 1.5704     |   0.0 |  0.31
Other   |            | 0.1857     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263992
Ave neighs/atom = 157.99900
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 = 333.340839901218, Press = 5.23715647197376
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58253.891   -58253.891   -58601.556   -58601.556    336.24856    336.24856    45820.044    45820.044    390.68546    390.68546 
   18000   -58257.674   -58257.674   -58600.224   -58600.224    331.30103    331.30103    45845.169    45845.169   -1995.3504   -1995.3504 
Loop time of 477.463 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.181 ns/day, 132.629 hours/ns, 2.094 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 475.49     | 475.49     | 475.49     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30072    | 0.30072    | 0.30072    |   0.0 |  0.06
Output  | 0.00027572 | 0.00027572 | 0.00027572 |   0.0 |  0.00
Modify  | 1.4943     | 1.4943     | 1.4943     |   0.0 |  0.31
Other   |            | 0.1789     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263992
Ave neighs/atom = 157.99900
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 = 333.293710274954, Press = -3.90064396141782
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58257.674   -58257.674   -58600.224   -58600.224    331.30103    331.30103    45845.169    45845.169   -1995.3504   -1995.3504 
   19000   -58246.466   -58246.466   -58596.144   -58596.144    338.19489    338.19489    45800.933    45800.933    2768.7647    2768.7647 
Loop time of 481.742 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.179 ns/day, 133.817 hours/ns, 2.076 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    | 479.73     | 479.73     | 479.73     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30722    | 0.30722    | 0.30722    |   0.0 |  0.06
Output  | 0.00030189 | 0.00030189 | 0.00030189 |   0.0 |  0.00
Modify  | 1.5282     | 1.5282     | 1.5282     |   0.0 |  0.32
Other   |            | 0.1802     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263990
Ave neighs/atom = 157.99875
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 = 333.32704366417, Press = 2.63995206927633
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58246.466   -58246.466   -58596.144   -58596.144    338.19489    338.19489    45800.933    45800.933    2768.7647    2768.7647 
   20000   -58256.332   -58256.332   -58601.637   -58601.637    333.96641    333.96641    45856.696    45856.696   -3220.3072   -3220.3072 
Loop time of 462.936 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.187 ns/day, 128.593 hours/ns, 2.160 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    | 461.02     | 461.02     | 461.02     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3046     | 0.3046     | 0.3046     |   0.0 |  0.07
Output  | 0.00024519 | 0.00024519 | 0.00024519 |   0.0 |  0.00
Modify  | 1.431      | 1.431      | 1.431      |   0.0 |  0.31
Other   |            | 0.1772     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263994
Ave neighs/atom = 157.99925
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 = 333.363067490799, Press = 0.324239829487012
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58256.332   -58256.332   -58601.637   -58601.637    333.96641    333.96641    45856.696    45856.696   -3220.3072   -3220.3072 
   21000   -58248.457   -58248.457   -58597.688   -58597.688    337.76346    337.76346     45806.54     45806.54    2019.1168    2019.1168 
Loop time of 460.573 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.188 ns/day, 127.937 hours/ns, 2.171 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    | 458.68     | 458.68     | 458.68     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29972    | 0.29972    | 0.29972    |   0.0 |  0.07
Output  | 0.00029148 | 0.00029148 | 0.00029148 |   0.0 |  0.00
Modify  | 1.4167     | 1.4167     | 1.4167     |   0.0 |  0.31
Other   |            | 0.173      |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263990
Ave neighs/atom = 157.99875
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 = 333.451600323628, Press = -2.63710971954975
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58248.457   -58248.457   -58597.688   -58597.688    337.76346    337.76346     45806.54     45806.54    2019.1168    2019.1168 
   22000   -58254.844   -58254.844   -58601.032   -58601.032    334.82089    334.82089    45835.109    45835.109   -1059.2148   -1059.2148 
Loop time of 516.346 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.167 ns/day, 143.429 hours/ns, 1.937 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    | 514.14     | 514.14     | 514.14     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32058    | 0.32058    | 0.32058    |   0.0 |  0.06
Output  | 0.0002355  | 0.0002355  | 0.0002355  |   0.0 |  0.00
Modify  | 1.6916     | 1.6916     | 1.6916     |   0.0 |  0.33
Other   |            | 0.1885     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26400e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263996
Ave neighs/atom = 157.99950
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 = 333.433270206266, Press = 3.22129191233599
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58254.844   -58254.844   -58601.032   -58601.032    334.82089    334.82089    45835.109    45835.109   -1059.2148   -1059.2148 
   23000   -58250.457   -58250.457   -58593.817   -58593.817    332.08516    332.08516    45831.294    45831.294    -56.85472    -56.85472 
Loop time of 442.586 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 122.941 hours/ns, 2.259 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    | 440.8      | 440.8      | 440.8      |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29088    | 0.29088    | 0.29088    |   0.0 |  0.07
Output  | 0.0002297  | 0.0002297  | 0.0002297  |   0.0 |  0.00
Modify  | 1.3299     | 1.3299     | 1.3299     |   0.0 |  0.30
Other   |            | 0.1676     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263986
Ave neighs/atom = 157.99825
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 = 333.45517920709, Press = -2.25759911237639
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58250.457   -58250.457   -58593.817   -58593.817    332.08516    332.08516    45831.294    45831.294    -56.85472    -56.85472 
   24000   -58250.151   -58250.151   -58596.872   -58596.872     335.3353     335.3353    45820.105    45820.105     760.1411     760.1411 
Loop time of 444.088 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 123.358 hours/ns, 2.252 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    | 442.29     | 442.29     | 442.29     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29308    | 0.29308    | 0.29308    |   0.0 |  0.07
Output  | 0.00027488 | 0.00027488 | 0.00027488 |   0.0 |  0.00
Modify  | 1.3331     | 1.3331     | 1.3331     |   0.0 |  0.30
Other   |            | 0.1669     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26400e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263996
Ave neighs/atom = 157.99950
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 = 333.474822939392, Press = 1.84539784784953
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58250.151   -58250.151   -58596.872   -58596.872     335.3353     335.3353    45820.105    45820.105     760.1411     760.1411 
   25000   -58254.547   -58254.547   -58595.992   -58595.992    330.23244    330.23244    45836.339    45836.339   -824.82507   -824.82507 
Loop time of 443.949 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 123.319 hours/ns, 2.253 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    | 442.15     | 442.15     | 442.15     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2931     | 0.2931     | 0.2931     |   0.0 |  0.07
Output  | 0.00023633 | 0.00023633 | 0.00023633 |   0.0 |  0.00
Modify  | 1.3359     | 1.3359     | 1.3359     |   0.0 |  0.30
Other   |            | 0.1675     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26398e+06 ave 1.26398e+06 max 1.26398e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263980
Ave neighs/atom = 157.99750
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 = 333.532808747323, Press = -0.635409732929404
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58254.547   -58254.547   -58595.992   -58595.992    330.23244    330.23244    45836.339    45836.339   -824.82507   -824.82507 
   26000   -58249.825   -58249.825   -58595.422   -58595.422    334.24885    334.24885    45813.361    45813.361    1510.8931    1510.8931 
Loop time of 458.12 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.189 ns/day, 127.256 hours/ns, 2.183 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    | 456.25     | 456.25     | 456.25     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30271    | 0.30271    | 0.30271    |   0.0 |  0.07
Output  | 0.00030164 | 0.00030164 | 0.00030164 |   0.0 |  0.00
Modify  | 1.3984     | 1.3984     | 1.3984     |   0.0 |  0.31
Other   |            | 0.1722     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263986
Ave neighs/atom = 157.99825
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 = 333.490024938359, Press = -0.432906053739545
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58249.825   -58249.825   -58595.422   -58595.422    334.24885    334.24885    45813.361    45813.361    1510.8931    1510.8931 
   27000   -58258.054   -58258.054   -58598.676   -58598.676    329.43648    329.43648    45850.888    45850.888   -2454.7372   -2454.7372 
Loop time of 460.865 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.187 ns/day, 128.018 hours/ns, 2.170 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    | 458.99     | 458.99     | 458.99     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30154    | 0.30154    | 0.30154    |   0.0 |  0.07
Output  | 0.00023305 | 0.00023305 | 0.00023305 |   0.0 |  0.00
Modify  | 1.4051     | 1.4051     | 1.4051     |   0.0 |  0.30
Other   |            | 0.1733     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26400e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1264000
Ave neighs/atom = 158.00000
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 = 333.437017426461, Press = 2.59044175726958
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58258.054   -58258.054   -58598.676   -58598.676    329.43648    329.43648    45850.888    45850.888   -2454.7372   -2454.7372 
   28000   -58244.035   -58244.035   -58594.649   -58594.649    339.10104    339.10104    45820.669    45820.669    1113.6827    1113.6827 
Loop time of 470.386 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.184 ns/day, 130.663 hours/ns, 2.126 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    | 468.46     | 468.46     | 468.46     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30256    | 0.30256    | 0.30256    |   0.0 |  0.06
Output  | 0.00033524 | 0.00033524 | 0.00033524 |   0.0 |  0.00
Modify  | 1.443      | 1.443      | 1.443      |   0.0 |  0.31
Other   |            | 0.1755     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263986
Ave neighs/atom = 157.99825
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 = 333.457745513482, Press = -4.12073933475127
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58244.035   -58244.035   -58594.649   -58594.649    339.10104    339.10104    45820.669    45820.669    1113.6827    1113.6827 
   29000   -58256.207   -58256.207   -58595.736   -58595.736    328.37968    328.37968     45818.41     45818.41    956.82211    956.82211 
Loop time of 479.073 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.076 hours/ns, 2.087 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 477.08     | 477.08     | 477.08     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3084     | 0.3084     | 0.3084     |   0.0 |  0.06
Output  | 0.00022752 | 0.00022752 | 0.00022752 |   0.0 |  0.00
Modify  | 1.5088     | 1.5088     | 1.5088     |   0.0 |  0.31
Other   |            | 0.1799     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26400e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263996
Ave neighs/atom = 157.99950
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 = 333.494055123435, Press = 2.94976413579762
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58256.207   -58256.207   -58595.736   -58595.736    328.37968    328.37968     45818.41     45818.41    956.82211    956.82211 
   30000   -58243.576   -58243.576   -58587.805   -58587.805    332.92544    332.92544    45842.698    45842.698   -600.32351   -600.32351 
Loop time of 441.542 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.196 ns/day, 122.651 hours/ns, 2.265 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    | 439.76     | 439.76     | 439.76     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28936    | 0.28936    | 0.28936    |   0.0 |  0.07
Output  | 0.00022891 | 0.00022891 | 0.00022891 |   0.0 |  0.00
Modify  | 1.3308     | 1.3308     | 1.3308     |   0.0 |  0.30
Other   |            | 0.1664     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26400e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263996
Ave neighs/atom = 157.99950
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 = 333.493874307935, Press = -1.23066221797646
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -58243.576   -58243.576   -58587.805   -58587.805    332.92544    332.92544    45842.698    45842.698   -600.32351   -600.32351 
   31000   -58254.985   -58254.985   -58596.761   -58596.761    330.55268    330.55268    45818.296    45818.296     871.5352     871.5352 
Loop time of 442.566 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 122.935 hours/ns, 2.260 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    | 440.77     | 440.77     | 440.77     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29428    | 0.29428    | 0.29428    |   0.0 |  0.07
Output  | 0.00027734 | 0.00027734 | 0.00027734 |   0.0 |  0.00
Modify  | 1.3351     | 1.3351     | 1.3351     |   0.0 |  0.30
Other   |            | 0.1668     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263992
Ave neighs/atom = 157.99900
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 = 333.530496551562, Press = -0.0401087560532358
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -58254.985   -58254.985   -58596.761   -58596.761    330.55268    330.55268    45818.296    45818.296     871.5352     871.5352 
   32000   -58249.358   -58249.358   -58592.363   -58592.363    331.74218    331.74218     45832.05     45832.05   -64.535399   -64.535399 
Loop time of 469.921 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.184 ns/day, 130.534 hours/ns, 2.128 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    | 468        | 468        | 468        |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30315    | 0.30315    | 0.30315    |   0.0 |  0.06
Output  | 0.00027592 | 0.00027592 | 0.00027592 |   0.0 |  0.00
Modify  | 1.4423     | 1.4423     | 1.4423     |   0.0 |  0.31
Other   |            | 0.176      |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263990
Ave neighs/atom = 157.99875
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 = 333.552033864077, Press = -0.0955203084180617
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -58249.358   -58249.358   -58592.363   -58592.363    331.74218    331.74218     45832.05     45832.05   -64.535399   -64.535399 
   33000   -58257.726   -58257.726   -58599.639   -58599.639    330.68621    330.68621    45823.498    45823.498    121.55419    121.55419 
Loop time of 443.663 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 123.240 hours/ns, 2.254 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    | 441.86     | 441.86     | 441.86     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29243    | 0.29243    | 0.29243    |   0.0 |  0.07
Output  | 0.00024299 | 0.00024299 | 0.00024299 |   0.0 |  0.00
Modify  | 1.3392     | 1.3392     | 1.3392     |   0.0 |  0.30
Other   |            | 0.1681     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263992
Ave neighs/atom = 157.99900
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 = 333.523268861425, Press = -0.402836351290858
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -58257.726   -58257.726   -58599.639   -58599.639    330.68621    330.68621    45823.498    45823.498    121.55419    121.55419 
   34000   -58254.969   -58254.969   -58598.185   -58598.185    331.94552    331.94552    45827.491    45827.491   -148.84506   -148.84506 
Loop time of 443.51 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 123.197 hours/ns, 2.255 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    | 441.71     | 441.71     | 441.71     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29194    | 0.29194    | 0.29194    |   0.0 |  0.07
Output  | 0.00027805 | 0.00027805 | 0.00027805 |   0.0 |  0.00
Modify  | 1.3377     | 1.3377     | 1.3377     |   0.0 |  0.30
Other   |            | 0.1683     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26400e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263996
Ave neighs/atom = 157.99950
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 = 333.496156163692, Press = -0.0801717096542722
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -58254.969   -58254.969   -58598.185   -58598.185    331.94552    331.94552    45827.491    45827.491   -148.84506   -148.84506 
   35000   -58253.511   -58253.511   -58598.785   -58598.785    333.93609    333.93609    45832.044    45832.044   -554.24914   -554.24914 
Loop time of 443.169 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 123.102 hours/ns, 2.256 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    | 441.37     | 441.37     | 441.37     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29147    | 0.29147    | 0.29147    |   0.0 |  0.07
Output  | 0.00022799 | 0.00022799 | 0.00022799 |   0.0 |  0.00
Modify  | 1.3387     | 1.3387     | 1.3387     |   0.0 |  0.30
Other   |            | 0.168      |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26398e+06 ave 1.26398e+06 max 1.26398e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263984
Ave neighs/atom = 157.99800
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 = 333.432983625788, Press = -1.20457968903373
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -58253.511   -58253.511   -58598.785   -58598.785    333.93609    333.93609    45832.044    45832.044   -554.24914   -554.24914 
   36000   -58249.978   -58249.978   -58592.755   -58592.755    331.52045    331.52045     45814.59     45814.59    1554.6205    1554.6205 
Loop time of 443.565 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 123.213 hours/ns, 2.254 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    | 441.76     | 441.76     | 441.76     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.292      | 0.292      | 0.292      |   0.0 |  0.07
Output  | 0.00023139 | 0.00023139 | 0.00023139 |   0.0 |  0.00
Modify  | 1.343      | 1.343      | 1.343      |   0.0 |  0.30
Other   |            | 0.1684     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263986
Ave neighs/atom = 157.99825
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 = 333.393387036365, Press = 0.535455976597438
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -58249.978   -58249.978   -58592.755   -58592.755    331.52045    331.52045     45814.59     45814.59    1554.6205    1554.6205 
   37000   -58257.509   -58257.509   -58599.885   -58599.885    331.13383    331.13383    45850.379    45850.379   -2501.5531   -2501.5531 
Loop time of 443.347 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 123.152 hours/ns, 2.256 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    | 441.55     | 441.55     | 441.55     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29321    | 0.29321    | 0.29321    |   0.0 |  0.07
Output  | 0.00023585 | 0.00023585 | 0.00023585 |   0.0 |  0.00
Modify  | 1.3385     | 1.3385     | 1.3385     |   0.0 |  0.30
Other   |            | 0.1681     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263992
Ave neighs/atom = 157.99900
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 = 333.356139240065, Press = -1.0777989323524
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -58257.509   -58257.509   -58599.885   -58599.885    331.13383    331.13383    45850.379    45850.379   -2501.5531   -2501.5531 
   38000   -58248.658   -58248.658   -58592.707   -58592.707    332.75184    332.75184    45795.581    45795.581    3525.1397    3525.1397 
Loop time of 451.756 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.191 ns/day, 125.488 hours/ns, 2.214 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    | 449.91     | 449.91     | 449.91     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29387    | 0.29387    | 0.29387    |   0.0 |  0.07
Output  | 0.00022683 | 0.00022683 | 0.00022683 |   0.0 |  0.00
Modify  | 1.3772     | 1.3772     | 1.3772     |   0.0 |  0.30
Other   |            | 0.172      |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263994
Ave neighs/atom = 157.99925
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 = 333.34694094905, Press = -0.975287164366308
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -58248.658   -58248.658   -58592.707   -58592.707    332.75184    332.75184    45795.581    45795.581    3525.1397    3525.1397 
   39000   -58253.875   -58253.875   -58595.835   -58595.835    330.73116    330.73116    45860.062    45860.062   -3056.5817   -3056.5817 
Loop time of 487.148 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.177 ns/day, 135.319 hours/ns, 2.053 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    | 485.14     | 485.14     | 485.14     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3108     | 0.3108     | 0.3108     |   0.0 |  0.06
Output  | 0.00025286 | 0.00025286 | 0.00025286 |   0.0 |  0.00
Modify  | 1.5166     | 1.5166     | 1.5166     |   0.0 |  0.31
Other   |            | 0.1819     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263990
Ave neighs/atom = 157.99875
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 = 333.343343801972, Press = 1.24327119236513
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -58253.875   -58253.875   -58595.835   -58595.835    330.73116    330.73116    45860.062    45860.062   -3056.5817   -3056.5817 
   40000   -58246.261   -58246.261   -58594.682   -58594.682    336.97952    336.97952    45821.488    45821.488    1025.0162    1025.0162 
Loop time of 443.659 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 123.239 hours/ns, 2.254 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    | 441.86     | 441.86     | 441.86     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29385    | 0.29385    | 0.29385    |   0.0 |  0.07
Output  | 0.00023034 | 0.00023034 | 0.00023034 |   0.0 |  0.00
Modify  | 1.339      | 1.339      | 1.339      |   0.0 |  0.30
Other   |            | 0.1672     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263994
Ave neighs/atom = 157.99925
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 = 333.346126430949, Press = -2.5280740467652
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -58246.261   -58246.261   -58594.682   -58594.682    336.97952    336.97952    45821.488    45821.488    1025.0162    1025.0162 
   41000   -58253.011   -58253.011   -58594.199   -58594.199    329.98431    329.98431    45825.863    45825.863    445.60176    445.60176 
Loop time of 443.964 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 123.323 hours/ns, 2.252 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    | 442.16     | 442.16     | 442.16     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29394    | 0.29394    | 0.29394    |   0.0 |  0.07
Output  | 0.00023013 | 0.00023013 | 0.00023013 |   0.0 |  0.00
Modify  | 1.3408     | 1.3408     | 1.3408     |   0.0 |  0.30
Other   |            | 0.1678     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26400e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263996
Ave neighs/atom = 157.99950
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 = 333.341185330605, Press = 0.492724753561127
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -58253.011   -58253.011   -58594.199   -58594.199    329.98431    329.98431    45825.863    45825.863    445.60176    445.60176 
   42000   -58248.216   -58248.216   -58595.173   -58595.173    335.56428    335.56428    45838.023    45838.023   -697.27989   -697.27989 
Loop time of 444.14 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 123.372 hours/ns, 2.252 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    | 442.33     | 442.33     | 442.33     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29427    | 0.29427    | 0.29427    |   0.0 |  0.07
Output  | 0.00023156 | 0.00023156 | 0.00023156 |   0.0 |  0.00
Modify  | 1.3449     | 1.3449     | 1.3449     |   0.0 |  0.30
Other   |            | 0.1686     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263992
Ave neighs/atom = 157.99900
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 = 333.334968422559, Press = -1.11883662057948
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -58248.216   -58248.216   -58595.173   -58595.173    335.56428    335.56428    45838.023    45838.023   -697.27989   -697.27989 
   43000   -58253.429   -58253.429   -58588.897   -58588.897    324.45189    324.45189    45813.037    45813.037    1947.7197    1947.7197 
Loop time of 442.82 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 123.005 hours/ns, 2.258 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    | 441.02     | 441.02     | 441.02     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29369    | 0.29369    | 0.29369    |   0.0 |  0.07
Output  | 0.00022873 | 0.00022873 | 0.00022873 |   0.0 |  0.00
Modify  | 1.3382     | 1.3382     | 1.3382     |   0.0 |  0.30
Other   |            | 0.1675     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263994
Ave neighs/atom = 157.99925
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 = 333.332742840875, Press = -0.21860296924146
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -58253.429   -58253.429   -58588.897   -58588.897    324.45189    324.45189    45813.037    45813.037    1947.7197    1947.7197 
   44000   -58250.952   -58250.952   -58591.226   -58591.226     329.1007     329.1007     45866.71     45866.71    -3226.722    -3226.722 
Loop time of 440.393 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.196 ns/day, 122.331 hours/ns, 2.271 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 438.61     | 438.61     | 438.61     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28895    | 0.28895    | 0.28895    |   0.0 |  0.07
Output  | 0.00022686 | 0.00022686 | 0.00022686 |   0.0 |  0.00
Modify  | 1.3279     | 1.3279     | 1.3279     |   0.0 |  0.30
Other   |            | 0.1682     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263990
Ave neighs/atom = 157.99875
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 = 333.318777984712, Press = -0.511232317899662
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -58250.952   -58250.952   -58591.226   -58591.226     329.1007     329.1007     45866.71     45866.71    -3226.722    -3226.722 
   45000   -58251.658   -58251.658    -58595.04    -58595.04    332.10659    332.10659    45791.346    45791.346    3717.5747    3717.5747 
Loop time of 441.978 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 122.772 hours/ns, 2.263 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    | 440.18     | 440.18     | 440.18     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29133    | 0.29133    | 0.29133    |   0.0 |  0.07
Output  | 0.00022657 | 0.00022657 | 0.00022657 |   0.0 |  0.00
Modify  | 1.3374     | 1.3374     | 1.3374     |   0.0 |  0.30
Other   |            | 0.1682     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26400e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263996
Ave neighs/atom = 157.99950
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 = 333.339860628323, Press = -2.14015988464269
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -58251.658   -58251.658    -58595.04    -58595.04    332.10659    332.10659    45791.346    45791.346    3717.5747    3717.5747 
   46000    -58254.23    -58254.23   -58593.393   -58593.393    328.02604    328.02604    45840.346    45840.346   -1032.1711   -1032.1711 
Loop time of 440.135 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.196 ns/day, 122.260 hours/ns, 2.272 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 438.35     | 438.35     | 438.35     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28731    | 0.28731    | 0.28731    |   0.0 |  0.07
Output  | 0.00022787 | 0.00022787 | 0.00022787 |   0.0 |  0.00
Modify  | 1.3286     | 1.3286     | 1.3286     |   0.0 |  0.30
Other   |            | 0.1681     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26400e+06 ave   1.264e+06 max   1.264e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263996
Ave neighs/atom = 157.99950
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 = 333.339381750309, Press = 1.0193077261686
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000    -58254.23    -58254.23   -58593.393   -58593.393    328.02604    328.02604    45840.346    45840.346   -1032.1711   -1032.1711 
   47000   -58261.123   -58261.123   -58599.898   -58599.898    327.64987    327.64987    45821.379    45821.379    247.54794    247.54794 
Loop time of 441.065 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.196 ns/day, 122.518 hours/ns, 2.267 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 439.28     | 439.28     | 439.28     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28909    | 0.28909    | 0.28909    |   0.0 |  0.07
Output  | 0.00022848 | 0.00022848 | 0.00022848 |   0.0 |  0.00
Modify  | 1.3298     | 1.3298     | 1.3298     |   0.0 |  0.30
Other   |            | 0.1673     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263986
Ave neighs/atom = 157.99825
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 = 333.331668735346, Press = -1.84833320898766
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.90 | 10.90 | 10.90 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -58261.123   -58261.123   -58599.898   -58599.898    327.64987    327.64987    45821.379    45821.379    247.54794    247.54794 
   48000   -58249.795   -58249.795   -58595.015   -58595.015     333.8843     333.8843     45822.39     45822.39    754.00259    754.00259 
Loop time of 440.817 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.196 ns/day, 122.449 hours/ns, 2.269 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    | 439.03     | 439.03     | 439.03     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28863    | 0.28863    | 0.28863    |   0.0 |  0.07
Output  | 0.00023086 | 0.00023086 | 0.00023086 |   0.0 |  0.00
Modify  | 1.3286     | 1.3286     | 1.3286     |   0.0 |  0.30
Other   |            | 0.1661     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        10629.0 ave       10629 max       10629 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:  1.26399e+06 ave 1.26399e+06 max 1.26399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1263990
Ave neighs/atom = 157.99875
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
45827.6806221838

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0