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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.520024351775646*${_u_distance}
variable latticeconst_converted equal 3.520024351775646*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52002435177565
Lattice spacing in x,y,z = 3.5200244 3.5200244 3.5200244
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200244 35.200244 35.200244)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200244 35.200244 35.200244)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

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


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43615.1131909852    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43615.1131909852/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43615.1131909852/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43615.1131909852/(1*1*${_u_distance})
variable      V0_metal equal 43615.1131909852/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43615.1131909852*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43615.1131909852 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_532072268679_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17624.262   -17624.262   -17796.471   -17796.471       333.15       333.15    43615.113    43615.113    4217.3503    4217.3503 
    1000   -17437.615   -17437.615   -17612.863   -17612.863    339.02936    339.02936    44028.983    44028.983   -2239.2592   -2239.2592 
Loop time of 34.8241 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.481 ns/day, 9.673 hours/ns, 28.716 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.41      | 34.41      | 34.41      |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073289   | 0.073289   | 0.073289   |   0.0 |  0.21
Output  | 0.00026802 | 0.00026802 | 0.00026802 |   0.0 |  0.00
Modify  | 0.29303    | 0.29303    | 0.29303    |   0.0 |  0.84
Other   |            | 0.04794    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      896000.0 ave      896000 max      896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17437.615   -17437.615   -17612.863   -17612.863    339.02936    339.02936    44028.983    44028.983   -2239.2592   -2239.2592 
    2000   -17451.529   -17451.529    -17614.06    -17614.06    314.42784    314.42784    43938.709    43938.709    649.82858    649.82858 
Loop time of 35.581 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.428 ns/day, 9.884 hours/ns, 28.105 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.178     | 35.178     | 35.178     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066357   | 0.066357   | 0.066357   |   0.0 |  0.19
Output  | 0.00013893 | 0.00013893 | 0.00013893 |   0.0 |  0.00
Modify  | 0.29007    | 0.29007    | 0.29007    |   0.0 |  0.82
Other   |            | 0.04637    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      885736.0 ave      885736 max      885736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 885736
Ave neighs/atom = 221.43400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17451.529   -17451.529    -17614.06    -17614.06    314.42784    314.42784    43938.709    43938.709    649.82858    649.82858 
    3000   -17445.791   -17445.791   -17619.095   -17619.095    335.26833    335.26833    43947.061    43947.061    553.49208    553.49208 
Loop time of 35.0056 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.468 ns/day, 9.724 hours/ns, 28.567 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    | 34.613     | 34.613     | 34.613     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065115   | 0.065115   | 0.065115   |   0.0 |  0.19
Output  | 0.00013773 | 0.00013773 | 0.00013773 |   0.0 |  0.00
Modify  | 0.2827     | 0.2827     | 0.2827     |   0.0 |  0.81
Other   |            | 0.04491    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887036.0 ave      887036 max      887036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887036
Ave neighs/atom = 221.75900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17445.791   -17445.791   -17619.095   -17619.095    335.26833    335.26833    43947.061    43947.061    553.49208    553.49208 
    4000   -17446.333   -17446.333   -17623.499   -17623.499    342.73907    342.73907    43978.891    43978.891    -945.1737    -945.1737 
Loop time of 35.0393 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.466 ns/day, 9.733 hours/ns, 28.539 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    | 34.648     | 34.648     | 34.648     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064651   | 0.064651   | 0.064651   |   0.0 |  0.18
Output  | 8.8007e-05 | 8.8007e-05 | 8.8007e-05 |   0.0 |  0.00
Modify  | 0.28172    | 0.28172    | 0.28172    |   0.0 |  0.80
Other   |            | 0.04453    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887664.0 ave      887664 max      887664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887664
Ave neighs/atom = 221.91600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17446.333   -17446.333   -17623.499   -17623.499    342.73907    342.73907    43978.891    43978.891    -945.1737    -945.1737 
    5000   -17449.849   -17449.849   -17620.224   -17620.224    329.60253    329.60253     43925.36     43925.36    1147.0077    1147.0077 
Loop time of 34.902 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.475 ns/day, 9.695 hours/ns, 28.652 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    | 34.511     | 34.511     | 34.511     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064435   | 0.064435   | 0.064435   |   0.0 |  0.18
Output  | 0.00010054 | 0.00010054 | 0.00010054 |   0.0 |  0.00
Modify  | 0.2818     | 0.2818     | 0.2818     |   0.0 |  0.81
Other   |            | 0.04446    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      886842.0 ave      886842 max      886842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 886842
Ave neighs/atom = 221.71050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.077556409428, Press = 227.715340079441
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17449.849   -17449.849   -17620.224   -17620.224    329.60253    329.60253     43925.36     43925.36    1147.0077    1147.0077 
    6000    -17444.99    -17444.99   -17621.766   -17621.766    341.98492    341.98492    43989.182    43989.182   -1200.3529   -1200.3529 
Loop time of 34.8767 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.477 ns/day, 9.688 hours/ns, 28.672 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    | 34.477     | 34.477     | 34.477     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064626   | 0.064626   | 0.064626   |   0.0 |  0.19
Output  | 6.8454e-05 | 6.8454e-05 | 6.8454e-05 |   0.0 |  0.00
Modify  | 0.29013    | 0.29013    | 0.29013    |   0.0 |  0.83
Other   |            | 0.04442    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887510.0 ave      887510 max      887510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887510
Ave neighs/atom = 221.87750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.67235225534, Press = -55.4146169813868
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -17444.99    -17444.99   -17621.766   -17621.766    341.98492    341.98492    43989.182    43989.182   -1200.3529   -1200.3529 
    7000   -17451.709   -17451.709   -17618.668   -17618.668    322.99371    322.99371    43954.694    43954.694    9.9251077    9.9251077 
Loop time of 35.0107 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.468 ns/day, 9.725 hours/ns, 28.563 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    | 34.609     | 34.609     | 34.609     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064989   | 0.064989   | 0.064989   |   0.0 |  0.19
Output  | 6.8381e-05 | 6.8381e-05 | 6.8381e-05 |   0.0 |  0.00
Modify  | 0.29153    | 0.29153    | 0.29153    |   0.0 |  0.83
Other   |            | 0.04516    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      886782.0 ave      886782 max      886782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 886782
Ave neighs/atom = 221.69550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.124114571501, Press = 39.42143014576
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17451.709   -17451.709   -17618.668   -17618.668    322.99371    322.99371    43954.694    43954.694    9.9251077    9.9251077 
    8000   -17446.873   -17446.873   -17621.686   -17621.686    338.18729    338.18729    43926.537    43926.537    1123.7098    1123.7098 
Loop time of 34.9184 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.474 ns/day, 9.700 hours/ns, 28.638 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    | 34.519     | 34.519     | 34.519     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065049   | 0.065049   | 0.065049   |   0.0 |  0.19
Output  | 7.6353e-05 | 7.6353e-05 | 7.6353e-05 |   0.0 |  0.00
Modify  | 0.28977    | 0.28977    | 0.28977    |   0.0 |  0.83
Other   |            | 0.04447    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      886742.0 ave      886742 max      886742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 886742
Ave neighs/atom = 221.68550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.973522145723, Press = -15.029407529307
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17446.873   -17446.873   -17621.686   -17621.686    338.18729    338.18729    43926.537    43926.537    1123.7098    1123.7098 
    9000    -17454.12    -17454.12   -17623.132   -17623.132    326.96681    326.96681    43981.944    43981.944    -1296.385    -1296.385 
Loop time of 34.9309 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.473 ns/day, 9.703 hours/ns, 28.628 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    | 34.531     | 34.531     | 34.531     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064512   | 0.064512   | 0.064512   |   0.0 |  0.18
Output  | 0.0001019  | 0.0001019  | 0.0001019  |   0.0 |  0.00
Modify  | 0.29068    | 0.29068    | 0.29068    |   0.0 |  0.83
Other   |            | 0.04508    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887440.0 ave      887440 max      887440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887440
Ave neighs/atom = 221.86000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.675582467612, Press = 3.41099918752431
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -17454.12    -17454.12   -17623.132   -17623.132    326.96681    326.96681    43981.944    43981.944    -1296.385    -1296.385 
   10000   -17447.884   -17447.884   -17618.408   -17618.408    329.88848    329.88848    43928.757    43928.757    1184.5304    1184.5304 
Loop time of 34.9301 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.474 ns/day, 9.703 hours/ns, 28.629 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    | 34.53      | 34.53      | 34.53      |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064535   | 0.064535   | 0.064535   |   0.0 |  0.18
Output  | 6.7408e-05 | 6.7408e-05 | 6.7408e-05 |   0.0 |  0.00
Modify  | 0.29043    | 0.29043    | 0.29043    |   0.0 |  0.83
Other   |            | 0.04458    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      886814.0 ave      886814 max      886814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 886814
Ave neighs/atom = 221.70350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.796445683608, Press = 6.35783064426745
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17447.884   -17447.884   -17618.408   -17618.408    329.88848    329.88848    43928.757    43928.757    1184.5304    1184.5304 
   11000   -17451.247   -17451.247     -17623.6     -17623.6     333.4283     333.4283     43965.09     43965.09   -497.26792   -497.26792 
Loop time of 34.8555 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.479 ns/day, 9.682 hours/ns, 28.690 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.456     | 34.456     | 34.456     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064452   | 0.064452   | 0.064452   |   0.0 |  0.18
Output  | 7.6442e-05 | 7.6442e-05 | 7.6442e-05 |   0.0 |  0.00
Modify  | 0.2902     | 0.2902     | 0.2902     |   0.0 |  0.83
Other   |            | 0.04464    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887278.0 ave      887278 max      887278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887278
Ave neighs/atom = 221.81950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.927977624163, Press = -4.41603804364403
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17451.247   -17451.247     -17623.6     -17623.6     333.4283     333.4283     43965.09     43965.09   -497.26792   -497.26792 
   12000    -17443.69    -17443.69   -17619.446   -17619.446     340.0121     340.0121    43962.201    43962.201   -109.96644   -109.96644 
Loop time of 34.9399 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.473 ns/day, 9.706 hours/ns, 28.621 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    | 34.541     | 34.541     | 34.541     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064445   | 0.064445   | 0.064445   |   0.0 |  0.18
Output  | 0.00010385 | 0.00010385 | 0.00010385 |   0.0 |  0.00
Modify  | 0.28984    | 0.28984    | 0.28984    |   0.0 |  0.83
Other   |            | 0.04434    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887400.0 ave      887400 max      887400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887400
Ave neighs/atom = 221.85000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.947518380117, Press = 5.14889401478073
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -17443.69    -17443.69   -17619.446   -17619.446     340.0121     340.0121    43962.201    43962.201   -109.96644   -109.96644 
   13000   -17448.752   -17448.752   -17621.954   -17621.954    335.07075    335.07075     43924.75     43924.75    1124.9306    1124.9306 
Loop time of 34.9398 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.473 ns/day, 9.705 hours/ns, 28.621 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    | 34.541     | 34.541     | 34.541     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064212   | 0.064212   | 0.064212   |   0.0 |  0.18
Output  | 6.7921e-05 | 6.7921e-05 | 6.7921e-05 |   0.0 |  0.00
Modify  | 0.29039    | 0.29039    | 0.29039    |   0.0 |  0.83
Other   |            | 0.04419    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887052.0 ave      887052 max      887052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887052
Ave neighs/atom = 221.76300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.814988060757, Press = -3.47751882235056
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17448.752   -17448.752   -17621.954   -17621.954    335.07075    335.07075     43924.75     43924.75    1124.9306    1124.9306 
   14000   -17448.669   -17448.669   -17617.662   -17617.662    326.92835    326.92835    44025.835    44025.835    -2655.715    -2655.715 
Loop time of 34.9679 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.471 ns/day, 9.713 hours/ns, 28.598 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    | 34.567     | 34.567     | 34.567     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06447    | 0.06447    | 0.06447    |   0.0 |  0.18
Output  | 7.8509e-05 | 7.8509e-05 | 7.8509e-05 |   0.0 |  0.00
Modify  | 0.29087    | 0.29087    | 0.29087    |   0.0 |  0.83
Other   |            | 0.04544    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887492.0 ave      887492 max      887492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887492
Ave neighs/atom = 221.87300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.742392261284, Press = 3.99191039881913
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17448.669   -17448.669   -17617.662   -17617.662    326.92835    326.92835    44025.835    44025.835    -2655.715    -2655.715 
   15000   -17447.399   -17447.399   -17619.016   -17619.016    332.00467    332.00467    43897.637    43897.637    2401.8968    2401.8968 
Loop time of 34.3376 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.516 ns/day, 9.538 hours/ns, 29.123 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    | 33.942     | 33.942     | 33.942     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063386   | 0.063386   | 0.063386   |   0.0 |  0.18
Output  | 9.7908e-05 | 9.7908e-05 | 9.7908e-05 |   0.0 |  0.00
Modify  | 0.28533    | 0.28533    | 0.28533    |   0.0 |  0.83
Other   |            | 0.04711    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      886142.0 ave      886142 max      886142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 886142
Ave neighs/atom = 221.53550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.531199015178, Press = 1.98457746108509
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17447.399   -17447.399   -17619.016   -17619.016    332.00467    332.00467    43897.637    43897.637    2401.8968    2401.8968 
   16000   -17451.241   -17451.241   -17623.277   -17623.277     332.8151     332.8151    43970.251    43970.251   -661.08477   -661.08477 
Loop time of 33.6196 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.570 ns/day, 9.339 hours/ns, 29.745 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    | 33.237     | 33.237     | 33.237     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061616   | 0.061616   | 0.061616   |   0.0 |  0.18
Output  | 6.8294e-05 | 6.8294e-05 | 6.8294e-05 |   0.0 |  0.00
Modify  | 0.27956    | 0.27956    | 0.27956    |   0.0 |  0.83
Other   |            | 0.04114    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887652.0 ave      887652 max      887652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887652
Ave neighs/atom = 221.91300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.511729324693, Press = -1.3485645129751
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17451.241   -17451.241   -17623.277   -17623.277     332.8151     332.8151    43970.251    43970.251   -661.08477   -661.08477 
   17000   -17445.268   -17445.268   -17615.944   -17615.944     330.1852     330.1852     43949.14     43949.14    435.20016    435.20016 
Loop time of 33.6387 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.568 ns/day, 9.344 hours/ns, 29.728 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    | 33.256     | 33.256     | 33.256     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061556   | 0.061556   | 0.061556   |   0.0 |  0.18
Output  | 6.8751e-05 | 6.8751e-05 | 6.8751e-05 |   0.0 |  0.00
Modify  | 0.28009    | 0.28009    | 0.28009    |   0.0 |  0.83
Other   |            | 0.04096    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887062.0 ave      887062 max      887062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887062
Ave neighs/atom = 221.76550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.428607462768, Press = 2.27443091965912
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17445.268   -17445.268   -17615.944   -17615.944     330.1852     330.1852     43949.14     43949.14    435.20016    435.20016 
   18000   -17447.281   -17447.281   -17617.683   -17617.683    329.65509    329.65509     43948.45     43948.45    437.50058    437.50058 
Loop time of 33.654 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.567 ns/day, 9.348 hours/ns, 29.714 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    | 33.273     | 33.273     | 33.273     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06172    | 0.06172    | 0.06172    |   0.0 |  0.18
Output  | 6.8595e-05 | 6.8595e-05 | 6.8595e-05 |   0.0 |  0.00
Modify  | 0.27887    | 0.27887    | 0.27887    |   0.0 |  0.83
Other   |            | 0.04084    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887104.0 ave      887104 max      887104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887104
Ave neighs/atom = 221.77600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.577332079382, Press = -3.19206835948116
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17447.281   -17447.281   -17617.683   -17617.683    329.65509    329.65509     43948.45     43948.45    437.50058    437.50058 
   19000   -17442.408   -17442.408   -17616.188   -17616.188    336.18751    336.18751    44013.514    44013.514   -1966.1587   -1966.1587 
Loop time of 33.6714 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.566 ns/day, 9.353 hours/ns, 29.699 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    | 33.289     | 33.289     | 33.289     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061907   | 0.061907   | 0.061907   |   0.0 |  0.18
Output  | 9.6721e-05 | 9.6721e-05 | 9.6721e-05 |   0.0 |  0.00
Modify  | 0.27993    | 0.27993    | 0.27993    |   0.0 |  0.83
Other   |            | 0.04093    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      886972.0 ave      886972 max      886972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 886972
Ave neighs/atom = 221.74300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.640994629923, Press = 3.23705624441762
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17442.408   -17442.408   -17616.188   -17616.188    336.18751    336.18751    44013.514    44013.514   -1966.1587   -1966.1587 
   20000   -17450.402   -17450.402   -17622.156   -17622.156    332.26933    332.26933    43886.643    43886.643    2696.3461    2696.3461 
Loop time of 36.0774 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.395 ns/day, 10.022 hours/ns, 27.718 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.668     | 35.668     | 35.668     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066268   | 0.066268   | 0.066268   |   0.0 |  0.18
Output  | 6.7393e-05 | 6.7393e-05 | 6.7393e-05 |   0.0 |  0.00
Modify  | 0.29902    | 0.29902    | 0.29902    |   0.0 |  0.83
Other   |            | 0.04396    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      885922.0 ave      885922 max      885922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 885922
Ave neighs/atom = 221.48050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.75466627478, Press = -0.327351458227025
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17450.402   -17450.402   -17622.156   -17622.156    332.26933    332.26933    43886.643    43886.643    2696.3461    2696.3461 
   21000   -17442.151   -17442.151   -17618.143   -17618.143    340.46711    340.46711    43992.481    43992.481    -1222.125    -1222.125 
Loop time of 33.692 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.564 ns/day, 9.359 hours/ns, 29.681 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.309     | 33.309     | 33.309     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061676   | 0.061676   | 0.061676   |   0.0 |  0.18
Output  | 9.7547e-05 | 9.7547e-05 | 9.7547e-05 |   0.0 |  0.00
Modify  | 0.28033    | 0.28033    | 0.28033    |   0.0 |  0.83
Other   |            | 0.04124    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887988.0 ave      887988 max      887988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887988
Ave neighs/atom = 221.99700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.888135597448, Press = -0.552431710244369
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17442.151   -17442.151   -17618.143   -17618.143    340.46711    340.46711    43992.481    43992.481    -1222.125    -1222.125 
   22000   -17448.833   -17448.833   -17620.381   -17620.381    331.87115    331.87115    43949.028    43949.028     352.1454     352.1454 
Loop time of 33.7845 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.557 ns/day, 9.385 hours/ns, 29.599 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    | 33.399     | 33.399     | 33.399     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06213    | 0.06213    | 0.06213    |   0.0 |  0.18
Output  | 9.7918e-05 | 9.7918e-05 | 9.7918e-05 |   0.0 |  0.00
Modify  | 0.28185    | 0.28185    | 0.28185    |   0.0 |  0.83
Other   |            | 0.04136    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      886536.0 ave      886536 max      886536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 886536
Ave neighs/atom = 221.63400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.956195949808, Press = 1.1295171796996
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17448.833   -17448.833   -17620.381   -17620.381    331.87115    331.87115    43949.028    43949.028     352.1454     352.1454 
   23000   -17448.751   -17448.751   -17620.909   -17620.909    333.05143    333.05143    43959.015    43959.015   -151.48667   -151.48667 
Loop time of 33.8281 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.554 ns/day, 9.397 hours/ns, 29.561 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    | 33.441     | 33.441     | 33.441     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062514   | 0.062514   | 0.062514   |   0.0 |  0.18
Output  | 6.7056e-05 | 6.7056e-05 | 6.7056e-05 |   0.0 |  0.00
Modify  | 0.2835     | 0.2835     | 0.2835     |   0.0 |  0.84
Other   |            | 0.04145    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887358.0 ave      887358 max      887358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887358
Ave neighs/atom = 221.83950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.066297306034, Press = -0.609174108641313
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17448.751   -17448.751   -17620.909   -17620.909    333.05143    333.05143    43959.015    43959.015   -151.48667   -151.48667 
   24000   -17451.049   -17451.049   -17624.658   -17624.658    335.85924    335.85924    43960.497    43960.497   -445.45442   -445.45442 
Loop time of 34.0684 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.536 ns/day, 9.463 hours/ns, 29.353 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    | 33.676     | 33.676     | 33.676     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06291    | 0.06291    | 0.06291    |   0.0 |  0.18
Output  | 6.692e-05  | 6.692e-05  | 6.692e-05  |   0.0 |  0.00
Modify  | 0.28696    | 0.28696    | 0.28696    |   0.0 |  0.84
Other   |            | 0.04215    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887254.0 ave      887254 max      887254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887254
Ave neighs/atom = 221.81350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.97048710539, Press = 2.21947950569309
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17451.049   -17451.049   -17624.658   -17624.658    335.85924    335.85924    43960.497    43960.497   -445.45442   -445.45442 
   25000   -17450.592   -17450.592   -17621.482   -17621.482    330.59705    330.59705     43916.96     43916.96    1269.7044    1269.7044 
Loop time of 33.8911 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.549 ns/day, 9.414 hours/ns, 29.506 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    | 33.504     | 33.504     | 33.504     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06259    | 0.06259    | 0.06259    |   0.0 |  0.18
Output  | 6.7654e-05 | 6.7654e-05 | 6.7654e-05 |   0.0 |  0.00
Modify  | 0.28347    | 0.28347    | 0.28347    |   0.0 |  0.84
Other   |            | 0.04144    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887120.0 ave      887120 max      887120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887120
Ave neighs/atom = 221.78000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.958895747909, Press = -2.09588137994423
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17450.592   -17450.592   -17621.482   -17621.482    330.59705    330.59705     43916.96     43916.96    1269.7044    1269.7044 
   26000   -17446.901   -17446.901   -17619.158   -17619.158    333.24224    333.24224    44011.302    44011.302   -2096.6897   -2096.6897 
Loop time of 33.7793 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.558 ns/day, 9.383 hours/ns, 29.604 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    | 33.396     | 33.396     | 33.396     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061865   | 0.061865   | 0.061865   |   0.0 |  0.18
Output  | 9.622e-05  | 9.622e-05  | 9.622e-05  |   0.0 |  0.00
Modify  | 0.28019    | 0.28019    | 0.28019    |   0.0 |  0.83
Other   |            | 0.04123    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887774.0 ave      887774 max      887774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887774
Ave neighs/atom = 221.94350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.911598608482, Press = 0.926384360577485
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17446.901   -17446.901   -17619.158   -17619.158    333.24224    333.24224    44011.302    44011.302   -2096.6897   -2096.6897 
   27000   -17448.727   -17448.727   -17621.751   -17621.751    334.72645    334.72645    43917.842    43917.842    1458.8257    1458.8257 
Loop time of 33.7239 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.562 ns/day, 9.368 hours/ns, 29.653 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    | 33.341     | 33.341     | 33.341     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062014   | 0.062014   | 0.062014   |   0.0 |  0.18
Output  | 6.726e-05  | 6.726e-05  | 6.726e-05  |   0.0 |  0.00
Modify  | 0.27987    | 0.27987    | 0.27987    |   0.0 |  0.83
Other   |            | 0.04091    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      886502.0 ave      886502 max      886502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 886502
Ave neighs/atom = 221.62550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.872998325602, Press = 0.848064679941987
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17448.727   -17448.727   -17621.751   -17621.751    334.72645    334.72645    43917.842    43917.842    1458.8257    1458.8257 
   28000   -17445.461   -17445.461   -17617.237   -17617.237    332.31227    332.31227    43979.705    43979.705   -763.75737   -763.75737 
Loop time of 33.7058 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.563 ns/day, 9.363 hours/ns, 29.668 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    | 33.324     | 33.324     | 33.324     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061379   | 0.061379   | 0.061379   |   0.0 |  0.18
Output  | 6.7953e-05 | 6.7953e-05 | 6.7953e-05 |   0.0 |  0.00
Modify  | 0.27962    | 0.27962    | 0.27962    |   0.0 |  0.83
Other   |            | 0.04105    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887838.0 ave      887838 max      887838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887838
Ave neighs/atom = 221.95950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.803199184188, Press = -1.51429610545126
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17445.461   -17445.461   -17617.237   -17617.237    332.31227    332.31227    43979.705    43979.705   -763.75737   -763.75737 
   29000   -17448.217   -17448.217   -17620.675   -17620.675    333.63277    333.63277    43947.687    43947.687    358.49628    358.49628 
Loop time of 33.6482 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.568 ns/day, 9.347 hours/ns, 29.719 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.266     | 33.266     | 33.266     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06161    | 0.06161    | 0.06161    |   0.0 |  0.18
Output  | 6.7752e-05 | 6.7752e-05 | 6.7752e-05 |   0.0 |  0.00
Modify  | 0.27982    | 0.27982    | 0.27982    |   0.0 |  0.83
Other   |            | 0.04093    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      886710.0 ave      886710 max      886710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 886710
Ave neighs/atom = 221.67750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.799160477084, Press = 1.83823607988035
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17448.217   -17448.217   -17620.675   -17620.675    333.63277    333.63277    43947.687    43947.687    358.49628    358.49628 
   30000   -17444.289   -17444.289   -17618.341   -17618.341    336.71644    336.71644    43939.863    43939.863    719.12958    719.12958 
Loop time of 33.7357 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.561 ns/day, 9.371 hours/ns, 29.642 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    | 33.353     | 33.353     | 33.353     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061958   | 0.061958   | 0.061958   |   0.0 |  0.18
Output  | 9.811e-05  | 9.811e-05  | 9.811e-05  |   0.0 |  0.00
Modify  | 0.27963    | 0.27963    | 0.27963    |   0.0 |  0.83
Other   |            | 0.04142    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887066.0 ave      887066 max      887066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887066
Ave neighs/atom = 221.76650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.812044814283, Press = -1.93315272512465
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17444.289   -17444.289   -17618.341   -17618.341    336.71644    336.71644    43939.863    43939.863    719.12958    719.12958 
   31000    -17449.53    -17449.53   -17618.473   -17618.473    326.83105    326.83105    44006.455    44006.455    -2062.548    -2062.548 
Loop time of 33.6383 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.568 ns/day, 9.344 hours/ns, 29.728 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    | 33.255     | 33.255     | 33.255     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061755   | 0.061755   | 0.061755   |   0.0 |  0.18
Output  | 6.7019e-05 | 6.7019e-05 | 6.7019e-05 |   0.0 |  0.00
Modify  | 0.28028    | 0.28028    | 0.28028    |   0.0 |  0.83
Other   |            | 0.0409     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887074.0 ave      887074 max      887074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887074
Ave neighs/atom = 221.76850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.849816462639, Press = 2.15237909501938
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -17449.53    -17449.53   -17618.473   -17618.473    326.83105    326.83105    44006.455    44006.455    -2062.548    -2062.548 
   32000   -17445.157   -17445.157   -17618.921   -17618.921    336.15831    336.15831    43887.451    43887.451    2763.5081    2763.5081 
Loop time of 33.6393 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.568 ns/day, 9.344 hours/ns, 29.727 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    | 33.257     | 33.257     | 33.257     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061535   | 0.061535   | 0.061535   |   0.0 |  0.18
Output  | 6.7275e-05 | 6.7275e-05 | 6.7275e-05 |   0.0 |  0.00
Modify  | 0.27945    | 0.27945    | 0.27945    |   0.0 |  0.83
Other   |            | 0.04091    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      886430.0 ave      886430 max      886430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 886430
Ave neighs/atom = 221.60750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.916220413867, Press = -0.209864530682469
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17445.157   -17445.157   -17618.921   -17618.921    336.15831    336.15831    43887.451    43887.451    2763.5081    2763.5081 
   33000   -17447.842   -17447.842   -17617.613   -17617.613    328.43404    328.43404    43987.009    43987.009   -1081.3957   -1081.3957 
Loop time of 34.1144 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.533 ns/day, 9.476 hours/ns, 29.313 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.726     | 33.726     | 33.726     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062503   | 0.062503   | 0.062503   |   0.0 |  0.18
Output  | 9.9494e-05 | 9.9494e-05 | 9.9494e-05 |   0.0 |  0.00
Modify  | 0.28415    | 0.28415    | 0.28415    |   0.0 |  0.83
Other   |            | 0.04116    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887900.0 ave      887900 max      887900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887900
Ave neighs/atom = 221.97500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.861739426202, Press = -0.23776383827153
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17447.842   -17447.842   -17617.613   -17617.613    328.43404    328.43404    43987.009    43987.009   -1081.3957   -1081.3957 
   34000   -17450.991   -17450.991   -17619.473   -17619.473    325.93955    325.93955    43933.971    43933.971     906.3306     906.3306 
Loop time of 40.0928 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.155 ns/day, 11.137 hours/ns, 24.942 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    | 39.636     | 39.636     | 39.636     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073835   | 0.073835   | 0.073835   |   0.0 |  0.18
Output  | 7.951e-05  | 7.951e-05  | 7.951e-05  |   0.0 |  0.00
Modify  | 0.33491    | 0.33491    | 0.33491    |   0.0 |  0.84
Other   |            | 0.04813    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      886486.0 ave      886486 max      886486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 886486
Ave neighs/atom = 221.62150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.861185226334, Press = 0.906126410092755
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17450.991   -17450.991   -17619.473   -17619.473    325.93955    325.93955    43933.971    43933.971     906.3306     906.3306 
   35000   -17446.494   -17446.494   -17618.987   -17618.987    333.69925    333.69925    43973.282    43973.282   -557.27181   -557.27181 
Loop time of 33.7545 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.560 ns/day, 9.376 hours/ns, 29.626 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    | 33.37      | 33.37      | 33.37      |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062392   | 0.062392   | 0.062392   |   0.0 |  0.18
Output  | 9.9587e-05 | 9.9587e-05 | 9.9587e-05 |   0.0 |  0.00
Modify  | 0.28059    | 0.28059    | 0.28059    |   0.0 |  0.83
Other   |            | 0.04144    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887308.0 ave      887308 max      887308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887308
Ave neighs/atom = 221.82700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.902840818231, Press = -1.16195059942696
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17446.494   -17446.494   -17618.987   -17618.987    333.69925    333.69925    43973.282    43973.282   -557.27181   -557.27181 
   36000    -17446.16    -17446.16   -17621.142   -17621.142    338.51382    338.51382    43968.222    43968.222   -440.62445   -440.62445 
Loop time of 33.8393 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.553 ns/day, 9.400 hours/ns, 29.551 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    | 33.452     | 33.452     | 33.452     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062334   | 0.062334   | 0.062334   |   0.0 |  0.18
Output  | 6.7389e-05 | 6.7389e-05 | 6.7389e-05 |   0.0 |  0.00
Modify  | 0.28287    | 0.28287    | 0.28287    |   0.0 |  0.84
Other   |            | 0.04158    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      886774.0 ave      886774 max      886774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 886774
Ave neighs/atom = 221.69350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.942376909877, Press = 1.42828075274717
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    -17446.16    -17446.16   -17621.142   -17621.142    338.51382    338.51382    43968.222    43968.222   -440.62445   -440.62445 
   37000     -17450.5     -17450.5    -17619.88    -17619.88    327.67729    327.67729    43881.042    43881.042    2830.4815    2830.4815 
Loop time of 33.6907 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.565 ns/day, 9.359 hours/ns, 29.682 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    | 33.308     | 33.308     | 33.308     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061534   | 0.061534   | 0.061534   |   0.0 |  0.18
Output  | 6.6825e-05 | 6.6825e-05 | 6.6825e-05 |   0.0 |  0.00
Modify  | 0.28015    | 0.28015    | 0.28015    |   0.0 |  0.83
Other   |            | 0.04094    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887254.0 ave      887254 max      887254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887254
Ave neighs/atom = 221.81350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.999137436211, Press = -1.12644817071354
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000     -17450.5     -17450.5    -17619.88    -17619.88    327.67729    327.67729    43881.042    43881.042    2830.4815    2830.4815 
   38000   -17447.304   -17447.304   -17618.356   -17618.356    330.91025    330.91025    44034.552    44034.552   -3032.4528   -3032.4528 
Loop time of 33.6695 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.566 ns/day, 9.353 hours/ns, 29.700 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.287     | 33.287     | 33.287     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061544   | 0.061544   | 0.061544   |   0.0 |  0.18
Output  | 9.6258e-05 | 9.6258e-05 | 9.6258e-05 |   0.0 |  0.00
Modify  | 0.27976    | 0.27976    | 0.27976    |   0.0 |  0.83
Other   |            | 0.04083    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887838.0 ave      887838 max      887838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887838
Ave neighs/atom = 221.95950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.004410551263, Press = -0.231804903295777
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17447.304   -17447.304   -17618.356   -17618.356    330.91025    330.91025    44034.552    44034.552   -3032.4528   -3032.4528 
   39000   -17449.359   -17449.359   -17617.993   -17617.993    326.23275    326.23275    43913.579    43913.579    1855.8653    1855.8653 
Loop time of 33.7493 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.560 ns/day, 9.375 hours/ns, 29.630 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    | 33.364     | 33.364     | 33.364     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061991   | 0.061991   | 0.061991   |   0.0 |  0.18
Output  | 6.6679e-05 | 6.6679e-05 | 6.6679e-05 |   0.0 |  0.00
Modify  | 0.28178    | 0.28178    | 0.28178    |   0.0 |  0.83
Other   |            | 0.04104    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      886248.0 ave      886248 max      886248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 886248
Ave neighs/atom = 221.56200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.011340884148, Press = 1.5828533141379
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -17449.359   -17449.359   -17617.993   -17617.993    326.23275    326.23275    43913.579    43913.579    1855.8653    1855.8653 
   40000    -17449.03    -17449.03   -17622.343   -17622.343     335.2862     335.2862    43967.352    43967.352   -503.32549   -503.32549 
Loop time of 33.6861 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.565 ns/day, 9.357 hours/ns, 29.686 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    | 33.302     | 33.302     | 33.302     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061867   | 0.061867   | 0.061867   |   0.0 |  0.18
Output  | 6.6377e-05 | 6.6377e-05 | 6.6377e-05 |   0.0 |  0.00
Modify  | 0.28079    | 0.28079    | 0.28079    |   0.0 |  0.83
Other   |            | 0.04119    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887560.0 ave      887560 max      887560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887560
Ave neighs/atom = 221.89000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.064195090565, Press = -0.814794265784871
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000    -17449.03    -17449.03   -17622.343   -17622.343     335.2862     335.2862    43967.352    43967.352   -503.32549   -503.32549 
   41000   -17442.382   -17442.382   -17617.485   -17617.485    338.75016    338.75016    43974.016    43974.016   -389.52206   -389.52206 
Loop time of 33.765 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.559 ns/day, 9.379 hours/ns, 29.616 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    | 33.378     | 33.378     | 33.378     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062146   | 0.062146   | 0.062146   |   0.0 |  0.18
Output  | 6.7691e-05 | 6.7691e-05 | 6.7691e-05 |   0.0 |  0.00
Modify  | 0.28356    | 0.28356    | 0.28356    |   0.0 |  0.84
Other   |            | 0.04142    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      887328.0 ave      887328 max      887328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 887328
Ave neighs/atom = 221.83200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.110558965725, Press = 0.968711969037834
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.4
  ghost atom cutoff = 8.4
  binsize = 4.2, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -17442.382   -17442.382   -17617.485   -17617.485    338.75016    338.75016    43974.016    43974.016   -389.52206   -389.52206 
   42000   -17446.878   -17446.878   -17621.926   -17621.926    338.64163    338.64163    43937.145    43937.145    809.71005    809.71005 
Loop time of 34.5559 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.500 ns/day, 9.599 hours/ns, 28.939 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.163     | 34.163     | 34.163     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063291   | 0.063291   | 0.063291   |   0.0 |  0.18
Output  | 0.00011251 | 0.00011251 | 0.00011251 |   0.0 |  0.00
Modify  | 0.28702    | 0.28702    | 0.28702    |   0.0 |  0.83
Other   |            | 0.04237    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      886932.0 ave      886932 max      886932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 886932
Ave neighs/atom = 221.73300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
43957.5066906135

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0