# 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 2.84364253282547*${_u_distance}
variable latticeconst_converted equal 2.84364253282547*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.84364253282547
Lattice spacing in x,y,z = 2.8436425 2.8436425 2.8436425
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 (28.436425 28.436425 28.436425)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.436425 28.436425 28.436425)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_SunZhangMendelev_2022_Fe__MO_044341472608_000
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 22994.5547303473    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22994.5547303473/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 22994.5547303473/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 22994.5547303473/(1*1*${_u_distance})
variable      V0_metal equal 22994.5547303473/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 22994.5547303473*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 22994.5547303473 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_044341472608_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7977.8733   -7977.8733    -8043.285    -8043.285       253.15       253.15    22994.555    22994.555    3038.5285    3038.5285 
    1000   -7915.5878   -7915.5878   -7979.4015   -7979.4015    246.96567    246.96567    23075.644    23075.644    2565.6589    2565.6589 
Loop time of 13.9094 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.212 ns/day, 3.864 hours/ns, 71.894 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    | 13.684     | 13.684     | 13.684     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044257   | 0.044257   | 0.044257   |   0.0 |  0.32
Output  | 0.00030169 | 0.00030169 | 0.00030169 |   0.0 |  0.00
Modify  | 0.15285    | 0.15285    | 0.15285    |   0.0 |  1.10
Other   |            | 0.02817    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      336000.0 ave      336000 max      336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7915.5878   -7915.5878   -7979.4015   -7979.4015    246.96567    246.96567    23075.644    23075.644    2565.6589    2565.6589 
    2000   -7912.1253   -7912.1253   -7977.0783   -7977.0783    251.37486    251.37486    23110.701    23110.701    597.87136    597.87136 
Loop time of 14.2735 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.053 ns/day, 3.965 hours/ns, 70.060 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    | 14.052     | 14.052     | 14.052     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043722   | 0.043722   | 0.043722   |   0.0 |  0.31
Output  | 0.00011563 | 0.00011563 | 0.00011563 |   0.0 |  0.00
Modify  | 0.15086    | 0.15086    | 0.15086    |   0.0 |  1.06
Other   |            | 0.02694    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      343458.0 ave      343458 max      343458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343458
Ave neighs/atom = 171.72900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7912.1253   -7912.1253   -7977.0783   -7977.0783    251.37486    251.37486    23110.701    23110.701    597.87136    597.87136 
    3000   -7916.5656   -7916.5656   -7980.3973   -7980.3973    247.03507    247.03507    23108.845    23108.845   -148.54526   -148.54526 
Loop time of 14.3354 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.027 ns/day, 3.982 hours/ns, 69.758 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    | 14.112     | 14.112     | 14.112     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043735   | 0.043735   | 0.043735   |   0.0 |  0.31
Output  | 0.0001197  | 0.0001197  | 0.0001197  |   0.0 |  0.00
Modify  | 0.15251    | 0.15251    | 0.15251    |   0.0 |  1.06
Other   |            | 0.02736    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      343194.0 ave      343194 max      343194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343194
Ave neighs/atom = 171.59700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7916.5656   -7916.5656   -7980.3973   -7980.3973    247.03507    247.03507    23108.845    23108.845   -148.54526   -148.54526 
    4000   -7911.9729   -7911.9729   -7978.8276   -7978.8276     258.7344     258.7344    23129.302    23129.302   -1069.1174   -1069.1174 
Loop time of 14.3503 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.021 ns/day, 3.986 hours/ns, 69.685 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    | 14.129     | 14.129     | 14.129     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043675   | 0.043675   | 0.043675   |   0.0 |  0.30
Output  | 8.4249e-05 | 8.4249e-05 | 8.4249e-05 |   0.0 |  0.00
Modify  | 0.1512     | 0.1512     | 0.1512     |   0.0 |  1.05
Other   |            | 0.0264     |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      342860.0 ave      342860 max      342860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342860
Ave neighs/atom = 171.43000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7911.9729   -7911.9729   -7978.8276   -7978.8276     258.7344     258.7344    23129.302    23129.302   -1069.1174   -1069.1174 
    5000   -7916.1897   -7916.1897   -7982.4055   -7982.4055    256.26197    256.26197    23108.304    23108.304     42.73815     42.73815 
Loop time of 14.4798 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.967 ns/day, 4.022 hours/ns, 69.062 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    | 14.253     | 14.253     | 14.253     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044585   | 0.044585   | 0.044585   |   0.0 |  0.31
Output  | 8.2787e-05 | 8.2787e-05 | 8.2787e-05 |   0.0 |  0.00
Modify  | 0.15557    | 0.15557    | 0.15557    |   0.0 |  1.07
Other   |            | 0.02688    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      342982.0 ave      342982 max      342982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342982
Ave neighs/atom = 171.49100
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 = 249.535432280203, Press = 17.1540324689143
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7916.1897   -7916.1897   -7982.4055   -7982.4055    256.26197    256.26197    23108.304    23108.304     42.73815     42.73815 
    6000   -7915.9139   -7915.9139   -7979.0442   -7979.0442     244.3207     244.3207    23133.272    23133.272    -2035.376    -2035.376 
Loop time of 14.314 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.036 ns/day, 3.976 hours/ns, 69.862 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    | 14.086     | 14.086     | 14.086     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044083   | 0.044083   | 0.044083   |   0.0 |  0.31
Output  | 6.5616e-05 | 6.5616e-05 | 6.5616e-05 |   0.0 |  0.00
Modify  | 0.15773    | 0.15773    | 0.15773    |   0.0 |  1.10
Other   |            | 0.02581    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      343040.0 ave      343040 max      343040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343040
Ave neighs/atom = 171.52000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.119691122535, Press = 11.9468126578232
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7915.9139   -7915.9139   -7979.0442   -7979.0442     244.3207     244.3207    23133.272    23133.272    -2035.376    -2035.376 
    7000   -7911.2928   -7911.2928   -7977.4122   -7977.4122    255.88899    255.88899    23116.622    23116.622   -1384.7294   -1384.7294 
Loop time of 14.2767 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.052 ns/day, 3.966 hours/ns, 70.044 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    | 14.051     | 14.051     | 14.051     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043373   | 0.043373   | 0.043373   |   0.0 |  0.30
Output  | 6.6191e-05 | 6.6191e-05 | 6.6191e-05 |   0.0 |  0.00
Modify  | 0.1561     | 0.1561     | 0.1561     |   0.0 |  1.09
Other   |            | 0.02565    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      342724.0 ave      342724 max      342724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342724
Ave neighs/atom = 171.36200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.545078677673, Press = -8.00699014310444
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7911.2928   -7911.2928   -7977.4122   -7977.4122    255.88899    255.88899    23116.622    23116.622   -1384.7294   -1384.7294 
    8000     -7913.24     -7913.24    -7979.698    -7979.698    257.19919    257.19919    23150.057    23150.057   -3990.5667   -3990.5667 
Loop time of 14.3233 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.032 ns/day, 3.979 hours/ns, 69.816 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    | 14.098     | 14.098     | 14.098     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043493   | 0.043493   | 0.043493   |   0.0 |  0.30
Output  | 9.2411e-05 | 9.2411e-05 | 9.2411e-05 |   0.0 |  0.00
Modify  | 0.15611    | 0.15611    | 0.15611    |   0.0 |  1.09
Other   |            | 0.02539    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      342996.0 ave      342996 max      342996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342996
Ave neighs/atom = 171.49800
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 = 254.450534642106, Press = -5.27809831058073
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000     -7913.24     -7913.24    -7979.698    -7979.698    257.19919    257.19919    23150.057    23150.057   -3990.5667   -3990.5667 
    9000    -7913.863    -7913.863    -7979.864    -7979.864    255.43038    255.43038    23097.688    23097.688    1331.0339    1331.0339 
Loop time of 14.2663 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.056 ns/day, 3.963 hours/ns, 70.095 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    | 14.042     | 14.042     | 14.042     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043061   | 0.043061   | 0.043061   |   0.0 |  0.30
Output  | 6.1635e-05 | 6.1635e-05 | 6.1635e-05 |   0.0 |  0.00
Modify  | 0.15531    | 0.15531    | 0.15531    |   0.0 |  1.09
Other   |            | 0.0255     |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      342586.0 ave      342586 max      342586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342586
Ave neighs/atom = 171.29300
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 = 254.281679050256, Press = 2.51779175784594
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -7913.863    -7913.863    -7979.864    -7979.864    255.43038    255.43038    23097.688    23097.688    1331.0339    1331.0339 
   10000   -7916.0681   -7916.0681   -7980.9642   -7980.9642    251.15439    251.15439     23080.81     23080.81    2093.9917    2093.9917 
Loop time of 14.3485 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.022 ns/day, 3.986 hours/ns, 69.694 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    | 14.121     | 14.121     | 14.121     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043733   | 0.043733   | 0.043733   |   0.0 |  0.30
Output  | 8.0642e-05 | 8.0642e-05 | 8.0642e-05 |   0.0 |  0.00
Modify  | 0.15774    | 0.15774    | 0.15774    |   0.0 |  1.10
Other   |            | 0.02605    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      343096.0 ave      343096 max      343096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343096
Ave neighs/atom = 171.54800
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 = 254.070971555822, Press = -2.47297218542874
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7916.0681   -7916.0681   -7980.9642   -7980.9642    251.15439    251.15439     23080.81     23080.81    2093.9917    2093.9917 
   11000   -7913.7626   -7913.7626   -7979.4701   -7979.4701    254.29497    254.29497    23116.561    23116.561   -208.27336   -208.27336 
Loop time of 14.3741 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.011 ns/day, 3.993 hours/ns, 69.570 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    | 14.144     | 14.144     | 14.144     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044085   | 0.044085   | 0.044085   |   0.0 |  0.31
Output  | 6.0192e-05 | 6.0192e-05 | 6.0192e-05 |   0.0 |  0.00
Modify  | 0.1592     | 0.1592     | 0.1592     |   0.0 |  1.11
Other   |            | 0.02635    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      343404.0 ave      343404 max      343404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343404
Ave neighs/atom = 171.70200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.921722853824, Press = 7.27326078414505
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7913.7626   -7913.7626   -7979.4701   -7979.4701    254.29497    254.29497    23116.561    23116.561   -208.27336   -208.27336 
   12000   -7916.2274   -7916.2274   -7979.7974   -7979.7974     246.0223     246.0223    23088.825    23088.825    1471.2386    1471.2386 
Loop time of 14.3139 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.036 ns/day, 3.976 hours/ns, 69.862 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    | 14.088     | 14.088     | 14.088     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043639   | 0.043639   | 0.043639   |   0.0 |  0.30
Output  | 8.7294e-05 | 8.7294e-05 | 8.7294e-05 |   0.0 |  0.00
Modify  | 0.15685    | 0.15685    | 0.15685    |   0.0 |  1.10
Other   |            | 0.02542    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      343016.0 ave      343016 max      343016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343016
Ave neighs/atom = 171.50800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.527391783909, Press = 4.67342019644016
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7916.2274   -7916.2274   -7979.7974   -7979.7974     246.0223     246.0223    23088.825    23088.825    1471.2386    1471.2386 
   13000   -7913.4487   -7913.4487   -7977.8935   -7977.8935    249.40813    249.40813    23114.538    23114.538   -173.73263   -173.73263 
Loop time of 14.1999 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.085 ns/day, 3.944 hours/ns, 70.423 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    | 13.976     | 13.976     | 13.976     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043081   | 0.043081   | 0.043081   |   0.0 |  0.30
Output  | 6.1714e-05 | 6.1714e-05 | 6.1714e-05 |   0.0 |  0.00
Modify  | 0.15518    | 0.15518    | 0.15518    |   0.0 |  1.09
Other   |            | 0.02522    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      343202.0 ave      343202 max      343202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343202
Ave neighs/atom = 171.60100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.346574593055, Press = -4.80933774240874
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7913.4487   -7913.4487   -7977.8935   -7977.8935    249.40813    249.40813    23114.538    23114.538   -173.73263   -173.73263 
   14000   -7918.6307   -7918.6307   -7982.3281   -7982.3281    246.51575    246.51575     23114.52     23114.52   -1440.5216   -1440.5216 
Loop time of 14.2123 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.079 ns/day, 3.948 hours/ns, 70.362 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    | 13.99      | 13.99      | 13.99      |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04299    | 0.04299    | 0.04299    |   0.0 |  0.30
Output  | 6.3464e-05 | 6.3464e-05 | 6.3464e-05 |   0.0 |  0.00
Modify  | 0.15405    | 0.15405    | 0.15405    |   0.0 |  1.08
Other   |            | 0.02483    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      342896.0 ave      342896 max      342896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342896
Ave neighs/atom = 171.44800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.109185019539, Press = 0.348175119138592
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7918.6307   -7918.6307   -7982.3281   -7982.3281    246.51575    246.51575     23114.52     23114.52   -1440.5216   -1440.5216 
   15000    -7912.638    -7912.638   -7977.7442   -7977.7442    251.96791    251.96791    23107.499    23107.499    148.26367    148.26367 
Loop time of 14.3325 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.028 ns/day, 3.981 hours/ns, 69.772 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    | 14.106     | 14.106     | 14.106     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043444   | 0.043444   | 0.043444   |   0.0 |  0.30
Output  | 6.0543e-05 | 6.0543e-05 | 6.0543e-05 |   0.0 |  0.00
Modify  | 0.15735    | 0.15735    | 0.15735    |   0.0 |  1.10
Other   |            | 0.02601    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      342882.0 ave      342882 max      342882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342882
Ave neighs/atom = 171.44100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.042569435021, Press = 1.87628082333203
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -7912.638    -7912.638   -7977.7442   -7977.7442    251.96791    251.96791    23107.499    23107.499    148.26367    148.26367 
   16000   -7916.0471   -7916.0471   -7980.9279   -7980.9279    251.09545    251.09545    23066.778    23066.778    3147.2918    3147.2918 
Loop time of 14.2789 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.051 ns/day, 3.966 hours/ns, 70.034 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    | 14.053     | 14.053     | 14.053     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043665   | 0.043665   | 0.043665   |   0.0 |  0.31
Output  | 0.00010169 | 0.00010169 | 0.00010169 |   0.0 |  0.00
Modify  | 0.1569     | 0.1569     | 0.1569     |   0.0 |  1.10
Other   |            | 0.02563    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      343252.0 ave      343252 max      343252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343252
Ave neighs/atom = 171.62600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.016371847333, Press = 2.72843491506919
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7916.0471   -7916.0471   -7980.9279   -7980.9279    251.09545    251.09545    23066.778    23066.778    3147.2918    3147.2918 
   17000   -7913.7197   -7913.7197   -7978.5975   -7978.5975    251.08377    251.08377    23108.274    23108.274   -153.67351   -153.67351 
Loop time of 14.2074 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.081 ns/day, 3.947 hours/ns, 70.386 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    | 13.984     | 13.984     | 13.984     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043153   | 0.043153   | 0.043153   |   0.0 |  0.30
Output  | 6.1839e-05 | 6.1839e-05 | 6.1839e-05 |   0.0 |  0.00
Modify  | 0.15499    | 0.15499    | 0.15499    |   0.0 |  1.09
Other   |            | 0.02501    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      343352.0 ave      343352 max      343352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343352
Ave neighs/atom = 171.67600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.939211379385, Press = 0.365047879841853
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7913.7197   -7913.7197   -7978.5975   -7978.5975    251.08377    251.08377    23108.274    23108.274   -153.67351   -153.67351 
   18000   -7914.4705   -7914.4705   -7979.2516   -7979.2516    250.70986    250.70986    23125.391    23125.391   -1385.8548   -1385.8548 
Loop time of 14.3093 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.038 ns/day, 3.975 hours/ns, 69.885 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    | 14.083     | 14.083     | 14.083     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043579   | 0.043579   | 0.043579   |   0.0 |  0.30
Output  | 6.0664e-05 | 6.0664e-05 | 6.0664e-05 |   0.0 |  0.00
Modify  | 0.15677    | 0.15677    | 0.15677    |   0.0 |  1.10
Other   |            | 0.0258     |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      343140.0 ave      343140 max      343140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343140
Ave neighs/atom = 171.57000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.805464437808, Press = 0.202848720274401
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7914.4705   -7914.4705   -7979.2516   -7979.2516    250.70986    250.70986    23125.391    23125.391   -1385.8548   -1385.8548 
   19000   -7912.8073   -7912.8073   -7978.4522   -7978.4522    254.05262    254.05262    23108.773    23108.773    796.42872    796.42872 
Loop time of 14.2892 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.047 ns/day, 3.969 hours/ns, 69.983 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    | 14.065     | 14.065     | 14.065     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043333   | 0.043333   | 0.043333   |   0.0 |  0.30
Output  | 6.7201e-05 | 6.7201e-05 | 6.7201e-05 |   0.0 |  0.00
Modify  | 0.15561    | 0.15561    | 0.15561    |   0.0 |  1.09
Other   |            | 0.02511    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      342884.0 ave      342884 max      342884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342884
Ave neighs/atom = 171.44200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.970173377632, Press = 0.291251836432684
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7912.8073   -7912.8073   -7978.4522   -7978.4522    254.05262    254.05262    23108.773    23108.773    796.42872    796.42872 
   20000   -7913.1448   -7913.1448   -7979.6731   -7979.6731    257.47153    257.47153     23114.35     23114.35    -181.0175    -181.0175 
Loop time of 14.3247 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.032 ns/day, 3.979 hours/ns, 69.810 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    | 14.098     | 14.098     | 14.098     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043435   | 0.043435   | 0.043435   |   0.0 |  0.30
Output  | 7.9932e-05 | 7.9932e-05 | 7.9932e-05 |   0.0 |  0.00
Modify  | 0.15749    | 0.15749    | 0.15749    |   0.0 |  1.10
Other   |            | 0.02557    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      343032.0 ave      343032 max      343032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343032
Ave neighs/atom = 171.51600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.036043651422, Press = -1.95093368354178
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7913.1448   -7913.1448   -7979.6731   -7979.6731    257.47153    257.47153     23114.35     23114.35    -181.0175    -181.0175 
   21000   -7915.2931   -7915.2931   -7980.3761   -7980.3761    251.87777    251.87777    23127.225    23127.225    -998.6811    -998.6811 
Loop time of 14.2442 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.066 ns/day, 3.957 hours/ns, 70.204 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    | 14.019     | 14.019     | 14.019     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043526   | 0.043526   | 0.043526   |   0.0 |  0.31
Output  | 6.289e-05  | 6.289e-05  | 6.289e-05  |   0.0 |  0.00
Modify  | 0.15632    | 0.15632    | 0.15632    |   0.0 |  1.10
Other   |            | 0.02577    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      343006.0 ave      343006 max      343006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343006
Ave neighs/atom = 171.50300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.02530633622, Press = -6.51213218672613
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7915.2931   -7915.2931   -7980.3761   -7980.3761    251.87777    251.87777    23127.225    23127.225    -998.6811    -998.6811 
   22000   -7913.8241   -7913.8241   -7978.2866   -7978.2866    249.47625    249.47625    23139.982    23139.982   -2612.0175   -2612.0175 
Loop time of 14.244 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.066 ns/day, 3.957 hours/ns, 70.205 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    | 14.02      | 14.02      | 14.02      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04326    | 0.04326    | 0.04326    |   0.0 |  0.30
Output  | 6.2137e-05 | 6.2137e-05 | 6.2137e-05 |   0.0 |  0.00
Modify  | 0.1555     | 0.1555     | 0.1555     |   0.0 |  1.09
Other   |            | 0.02529    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      342774.0 ave      342774 max      342774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342774
Ave neighs/atom = 171.38700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.94635199709, Press = 0.646531388691001
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7913.8241   -7913.8241   -7978.2866   -7978.2866    249.47625    249.47625    23139.982    23139.982   -2612.0175   -2612.0175 
   23000   -7916.2782   -7916.2782   -7981.7152   -7981.7152      253.248      253.248    23120.465    23120.465    -231.3962    -231.3962 
Loop time of 14.2899 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.046 ns/day, 3.969 hours/ns, 69.980 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    | 14.064     | 14.064     | 14.064     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043589   | 0.043589   | 0.043589   |   0.0 |  0.31
Output  | 6.5809e-05 | 6.5809e-05 | 6.5809e-05 |   0.0 |  0.00
Modify  | 0.15681    | 0.15681    | 0.15681    |   0.0 |  1.10
Other   |            | 0.02532    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      342924.0 ave      342924 max      342924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342924
Ave neighs/atom = 171.46200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.900286277792, Press = 2.5499043433136
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7916.2782   -7916.2782   -7981.7152   -7981.7152      253.248      253.248    23120.465    23120.465    -231.3962    -231.3962 
   24000   -7912.5193   -7912.5193   -7979.9675   -7979.9675    261.03161    261.03161    23128.959    23128.959   -2073.0643   -2073.0643 
Loop time of 14.1685 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.098 ns/day, 3.936 hours/ns, 70.579 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    | 13.947     | 13.947     | 13.947     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042887   | 0.042887   | 0.042887   |   0.0 |  0.30
Output  | 6.2266e-05 | 6.2266e-05 | 6.2266e-05 |   0.0 |  0.00
Modify  | 0.15387    | 0.15387    | 0.15387    |   0.0 |  1.09
Other   |            | 0.02489    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      342806.0 ave      342806 max      342806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342806
Ave neighs/atom = 171.40300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.831221498886, Press = -2.58597353809684
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7912.5193   -7912.5193   -7979.9675   -7979.9675    261.03161    261.03161    23128.959    23128.959   -2073.0643   -2073.0643 
   25000   -7914.6532   -7914.6532   -7980.3475   -7980.3475    254.24391    254.24391    23085.149    23085.149    1633.7031    1633.7031 
Loop time of 14.1879 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.090 ns/day, 3.941 hours/ns, 70.482 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    | 13.966     | 13.966     | 13.966     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042847   | 0.042847   | 0.042847   |   0.0 |  0.30
Output  | 0.00010612 | 0.00010612 | 0.00010612 |   0.0 |  0.00
Modify  | 0.15372    | 0.15372    | 0.15372    |   0.0 |  1.08
Other   |            | 0.02494    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      342788.0 ave      342788 max      342788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342788
Ave neighs/atom = 171.39400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.82797164187, Press = -1.64982080873545
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -7914.6532   -7914.6532   -7980.3475   -7980.3475    254.24391    254.24391    23085.149    23085.149    1633.7031    1633.7031 
   26000   -7913.7435   -7913.7435   -7981.3727   -7981.3727    261.73183    261.73183    23068.214    23068.214    2791.3246    2791.3246 
Loop time of 14.1677 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.098 ns/day, 3.935 hours/ns, 70.583 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    | 13.945     | 13.945     | 13.945     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042923   | 0.042923   | 0.042923   |   0.0 |  0.30
Output  | 6.6389e-05 | 6.6389e-05 | 6.6389e-05 |   0.0 |  0.00
Modify  | 0.1543     | 0.1543     | 0.1543     |   0.0 |  1.09
Other   |            | 0.02503    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      343214.0 ave      343214 max      343214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343214
Ave neighs/atom = 171.60700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.831772285348, Press = -0.320605656900167
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -7913.7435   -7913.7435   -7981.3727   -7981.3727    261.73183    261.73183    23068.214    23068.214    2791.3246    2791.3246 
   27000   -7912.7467   -7912.7467   -7979.5196   -7979.5196    258.41789    258.41789    23084.682    23084.682    2208.3378    2208.3378 
Loop time of 14.1403 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.110 ns/day, 3.928 hours/ns, 70.720 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.918     | 13.918     | 13.918     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042901   | 0.042901   | 0.042901   |   0.0 |  0.30
Output  | 6.4123e-05 | 6.4123e-05 | 6.4123e-05 |   0.0 |  0.00
Modify  | 0.15411    | 0.15411    | 0.15411    |   0.0 |  1.09
Other   |            | 0.02508    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      343286.0 ave      343286 max      343286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343286
Ave neighs/atom = 171.64300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.776020398918, Press = 0.555325971790163
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -7912.7467   -7912.7467   -7979.5196   -7979.5196    258.41789    258.41789    23084.682    23084.682    2208.3378    2208.3378 
   28000   -7915.5614   -7915.5614   -7980.8345   -7980.8345    252.61366    252.61366    23067.897    23067.897    3800.5491    3800.5491 
Loop time of 14.1199 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.119 ns/day, 3.922 hours/ns, 70.822 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    | 13.898     | 13.898     | 13.898     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043076   | 0.043076   | 0.043076   |   0.0 |  0.31
Output  | 6.331e-05  | 6.331e-05  | 6.331e-05  |   0.0 |  0.00
Modify  | 0.15318    | 0.15318    | 0.15318    |   0.0 |  1.08
Other   |            | 0.02509    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      343264.0 ave      343264 max      343264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343264
Ave neighs/atom = 171.63200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.7989125438, Press = -1.03581741876064
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -7915.5614   -7915.5614   -7980.8345   -7980.8345    252.61366    252.61366    23067.897    23067.897    3800.5491    3800.5491 
   29000   -7911.9532   -7911.9532   -7977.3843   -7977.3843    253.22512    253.22512    23099.985    23099.985    1325.7609    1325.7609 
Loop time of 14.1516 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.105 ns/day, 3.931 hours/ns, 70.663 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    | 13.928     | 13.928     | 13.928     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043145   | 0.043145   | 0.043145   |   0.0 |  0.30
Output  | 0.00010754 | 0.00010754 | 0.00010754 |   0.0 |  0.00
Modify  | 0.15466    | 0.15466    | 0.15466    |   0.0 |  1.09
Other   |            | 0.02534    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      343340.0 ave      343340 max      343340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343340
Ave neighs/atom = 171.67000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.938032667488, Press = -3.54551722482162
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -7911.9532   -7911.9532   -7977.3843   -7977.3843    253.22512    253.22512    23099.985    23099.985    1325.7609    1325.7609 
   30000    -7914.491    -7914.491   -7978.5305   -7978.5305    247.83963    247.83963    23144.677    23144.677   -2631.1718   -2631.1718 
Loop time of 14.1615 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.101 ns/day, 3.934 hours/ns, 70.614 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    | 13.94      | 13.94      | 13.94      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042767   | 0.042767   | 0.042767   |   0.0 |  0.30
Output  | 8.9885e-05 | 8.9885e-05 | 8.9885e-05 |   0.0 |  0.00
Modify  | 0.15398    | 0.15398    | 0.15398    |   0.0 |  1.09
Other   |            | 0.02508    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      343200.0 ave      343200 max      343200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343200
Ave neighs/atom = 171.60000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.958852098578, Press = 0.267162040086345
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -7914.491    -7914.491   -7978.5305   -7978.5305    247.83963    247.83963    23144.677    23144.677   -2631.1718   -2631.1718 
   31000   -7914.2685   -7914.2685   -7978.7544   -7978.7544    249.56739    249.56739    23142.235    23142.235    -2131.227    -2131.227 
Loop time of 14.8531 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.817 ns/day, 4.126 hours/ns, 67.326 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    | 14.608     | 14.608     | 14.608     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046331   | 0.046331   | 0.046331   |   0.0 |  0.31
Output  | 6.0638e-05 | 6.0638e-05 | 6.0638e-05 |   0.0 |  0.00
Modify  | 0.17035    | 0.17035    | 0.17035    |   0.0 |  1.15
Other   |            | 0.02804    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      342644.0 ave      342644 max      342644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342644
Ave neighs/atom = 171.32200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.989642521331, Press = -0.574181986553225
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -7914.2685   -7914.2685   -7978.7544   -7978.7544    249.56739    249.56739    23142.235    23142.235    -2131.227    -2131.227 
   32000   -7916.6962   -7916.6962   -7979.3851   -7979.3851     242.6125     242.6125    23091.357    23091.357    1691.8833    1691.8833 
Loop time of 14.0199 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.163 ns/day, 3.894 hours/ns, 71.327 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    | 13.801     | 13.801     | 13.801     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042653   | 0.042653   | 0.042653   |   0.0 |  0.30
Output  | 6.2079e-05 | 6.2079e-05 | 6.2079e-05 |   0.0 |  0.00
Modify  | 0.15182    | 0.15182    | 0.15182    |   0.0 |  1.08
Other   |            | 0.02445    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      342666.0 ave      342666 max      342666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342666
Ave neighs/atom = 171.33300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.974960977002, Press = 1.3849071086814
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -7916.6962   -7916.6962   -7979.3851   -7979.3851     242.6125     242.6125    23091.357    23091.357    1691.8833    1691.8833 
   33000   -7912.7775   -7912.7775   -7977.6251   -7977.6251    250.96725    250.96725    23133.445    23133.445   -1605.0584   -1605.0584 
Loop time of 14.1667 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.099 ns/day, 3.935 hours/ns, 70.588 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    | 13.945     | 13.945     | 13.945     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043029   | 0.043029   | 0.043029   |   0.0 |  0.30
Output  | 8.4732e-05 | 8.4732e-05 | 8.4732e-05 |   0.0 |  0.00
Modify  | 0.15379    | 0.15379    | 0.15379    |   0.0 |  1.09
Other   |            | 0.02507    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      343218.0 ave      343218 max      343218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343218
Ave neighs/atom = 171.60900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.891754240966, Press = 0.0375821812929662
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -7912.7775   -7912.7775   -7977.6251   -7977.6251    250.96725    250.96725    23133.445    23133.445   -1605.0584   -1605.0584 
   34000     -7915.01     -7915.01   -7980.7385   -7980.7385    254.37623    254.37623    23138.449    23138.449    -1737.359    -1737.359 
Loop time of 14.2867 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.048 ns/day, 3.969 hours/ns, 69.995 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    | 14.059     | 14.059     | 14.059     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043695   | 0.043695   | 0.043695   |   0.0 |  0.31
Output  | 7.528e-05  | 7.528e-05  | 7.528e-05  |   0.0 |  0.00
Modify  | 0.158      | 0.158      | 0.158      |   0.0 |  1.11
Other   |            | 0.02602    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      342912.0 ave      342912 max      342912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342912
Ave neighs/atom = 171.45600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.9213654051, Press = -1.99998327966365
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000     -7915.01     -7915.01   -7980.7385   -7980.7385    254.37623    254.37623    23138.449    23138.449    -1737.359    -1737.359 
   35000    -7912.419    -7912.419   -7977.4763   -7977.4763    251.77855    251.77855    23102.842    23102.842   -92.009388   -92.009388 
Loop time of 14.1634 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.100 ns/day, 3.934 hours/ns, 70.605 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    | 13.942     | 13.942     | 13.942     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04292    | 0.04292    | 0.04292    |   0.0 |  0.30
Output  | 6.2656e-05 | 6.2656e-05 | 6.2656e-05 |   0.0 |  0.00
Modify  | 0.15369    | 0.15369    | 0.15369    |   0.0 |  1.09
Other   |            | 0.02508    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      342714.0 ave      342714 max      342714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342714
Ave neighs/atom = 171.35700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.003273186037, Press = 0.797206581112176
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    -7912.419    -7912.419   -7977.4763   -7977.4763    251.77855    251.77855    23102.842    23102.842   -92.009388   -92.009388 
   36000   -7915.1041   -7915.1041   -7978.6316   -7978.6316    245.85789    245.85789    23106.438    23106.438    619.44091    619.44091 
Loop time of 14.0533 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.148 ns/day, 3.904 hours/ns, 71.158 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    | 13.835     | 13.835     | 13.835     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042287   | 0.042287   | 0.042287   |   0.0 |  0.30
Output  | 6.6831e-05 | 6.6831e-05 | 6.6831e-05 |   0.0 |  0.00
Modify  | 0.15094    | 0.15094    | 0.15094    |   0.0 |  1.07
Other   |            | 0.02454    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      343272.0 ave      343272 max      343272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343272
Ave neighs/atom = 171.63600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.047392167249, Press = 0.866139019330422
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -7915.1041   -7915.1041   -7978.6316   -7978.6316    245.85789    245.85789    23106.438    23106.438    619.44091    619.44091 
   37000   -7908.6275   -7908.6275   -7977.4654   -7977.4654    266.40956    266.40956    23126.368    23126.368   -981.77723   -981.77723 
Loop time of 13.9571 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.190 ns/day, 3.877 hours/ns, 71.648 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.743     | 13.743     | 13.743     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041949   | 0.041949   | 0.041949   |   0.0 |  0.30
Output  | 8.3566e-05 | 8.3566e-05 | 8.3566e-05 |   0.0 |  0.00
Modify  | 0.14786    | 0.14786    | 0.14786    |   0.0 |  1.06
Other   |            | 0.02399    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      343118.0 ave      343118 max      343118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343118
Ave neighs/atom = 171.55900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.1264054297, Press = -0.683390663808254
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -7908.6275   -7908.6275   -7977.4654   -7977.4654    266.40956    266.40956    23126.368    23126.368   -981.77723   -981.77723 
   38000   -7914.5533   -7914.5533   -7979.6751   -7979.6751    252.02793    252.02793    23072.997    23072.997    1882.8373    1882.8373 
Loop time of 14.0969 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.129 ns/day, 3.916 hours/ns, 70.938 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    | 13.876     | 13.876     | 13.876     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042832   | 0.042832   | 0.042832   |   0.0 |  0.30
Output  | 9.3131e-05 | 9.3131e-05 | 9.3131e-05 |   0.0 |  0.00
Modify  | 0.15323    | 0.15323    | 0.15323    |   0.0 |  1.09
Other   |            | 0.02497    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      343084.0 ave      343084 max      343084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343084
Ave neighs/atom = 171.54200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.15235875905, Press = 2.34523810343982
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -7914.5533   -7914.5533   -7979.6751   -7979.6751    252.02793    252.02793    23072.997    23072.997    1882.8373    1882.8373 
   39000   -7913.8027   -7913.8027   -7980.5931   -7980.5931    258.48545    258.48545    23087.567    23087.567     1419.673     1419.673 
Loop time of 14.1404 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.110 ns/day, 3.928 hours/ns, 70.719 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    | 13.919     | 13.919     | 13.919     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042738   | 0.042738   | 0.042738   |   0.0 |  0.30
Output  | 0.00010151 | 0.00010151 | 0.00010151 |   0.0 |  0.00
Modify  | 0.15383    | 0.15383    | 0.15383    |   0.0 |  1.09
Other   |            | 0.02502    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      343402.0 ave      343402 max      343402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343402
Ave neighs/atom = 171.70100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.184275873668, Press = -2.19994748612939
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -7913.8027   -7913.8027   -7980.5931   -7980.5931    258.48545    258.48545    23087.567    23087.567     1419.673     1419.673 
   40000   -7912.1731   -7912.1731   -7977.0395   -7977.0395    251.03975    251.03975    23130.673    23130.673   -1178.2328   -1178.2328 
Loop time of 14.0697 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.141 ns/day, 3.908 hours/ns, 71.075 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    | 13.849     | 13.849     | 13.849     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042687   | 0.042687   | 0.042687   |   0.0 |  0.30
Output  | 9.0583e-05 | 9.0583e-05 | 9.0583e-05 |   0.0 |  0.00
Modify  | 0.15294    | 0.15294    | 0.15294    |   0.0 |  1.09
Other   |            | 0.02508    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 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:      343178.0 ave      343178 max      343178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343178
Ave neighs/atom = 171.58900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
23110.2723008481

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0