# 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 3.917371571063995*${_u_distance}
variable latticeconst_converted equal 3.917371571063995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91737157106399
Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716
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 (39.173716 39.173716 39.173716)
  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 (39.173716 39.173716 39.173716)
  create_atoms CPU = 0.005 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 MEAM_LAMMPS_KimSeolJi_2017_PtNi__MO_020840179467_001
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 60115.200756225    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.200756225/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.200756225/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.200756225/(1*1*${_u_distance})
variable      V0_metal equal 60115.200756225/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.200756225*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.200756225 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_020840179467_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22918.129   -22918.129       -23080       -23080       313.15       313.15    60115.201    60115.201    2876.0795    2876.0795 
    1000   -22748.384   -22748.384   -22916.337   -22916.337    324.91519    324.91519    60630.893    60630.893    380.26759    380.26759 
Loop time of 177.962 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.485 ns/day, 49.434 hours/ns, 5.619 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 177.03     | 177.03     | 177.03     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14863    | 0.14863    | 0.14863    |   0.0 |  0.08
Output  | 0.00022219 | 0.00022219 | 0.00022219 |   0.0 |  0.00
Modify  | 0.68276    | 0.68276    | 0.68276    |   0.0 |  0.38
Other   |            | 0.09832    |            |       |  0.06

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22748.384   -22748.384   -22916.337   -22916.337    324.91519    324.91519    60630.893    60630.893    380.26759    380.26759 
    2000   -22756.478   -22756.478    -22917.85    -22917.85    312.18345    312.18345    60677.883    60677.883   -1236.6629   -1236.6629 
Loop time of 187.584 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.461 ns/day, 52.107 hours/ns, 5.331 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    | 186.68     | 186.68     | 186.68     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14551    | 0.14551    | 0.14551    |   0.0 |  0.08
Output  | 0.00019748 | 0.00019748 | 0.00019748 |   0.0 |  0.00
Modify  | 0.66205    | 0.66205    | 0.66205    |   0.0 |  0.35
Other   |            | 0.09821    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311982.0 ave      311982 max      311982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311982
Ave neighs/atom = 77.995500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22756.478   -22756.478    -22917.85    -22917.85    312.18345    312.18345    60677.883    60677.883   -1236.6629   -1236.6629 
    3000   -22757.671   -22757.671   -22920.565   -22920.565     315.1299     315.1299    60634.747    60634.747   -213.38471   -213.38471 
Loop time of 188.428 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.459 ns/day, 52.341 hours/ns, 5.307 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.51     | 187.51     | 187.51     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14717    | 0.14717    | 0.14717    |   0.0 |  0.08
Output  | 0.00021008 | 0.00021008 | 0.00021008 |   0.0 |  0.00
Modify  | 0.67033    | 0.67033    | 0.67033    |   0.0 |  0.36
Other   |            | 0.09767    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311970.0 ave      311970 max      311970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311970
Ave neighs/atom = 77.992500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22757.671   -22757.671   -22920.565   -22920.565     315.1299     315.1299    60634.747    60634.747   -213.38471   -213.38471 
    4000   -22752.049   -22752.049   -22915.463   -22915.463    316.13591    316.13591    60601.596    60601.596      1145.44      1145.44 
Loop time of 189.914 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.455 ns/day, 52.754 hours/ns, 5.266 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.98     | 188.98     | 188.98     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14929    | 0.14929    | 0.14929    |   0.0 |  0.08
Output  | 0.00026975 | 0.00026975 | 0.00026975 |   0.0 |  0.00
Modify  | 0.68205    | 0.68205    | 0.68205    |   0.0 |  0.36
Other   |            | 0.09869    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311980.0 ave      311980 max      311980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311980
Ave neighs/atom = 77.995000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22752.049   -22752.049   -22915.463   -22915.463    316.13591    316.13591    60601.596    60601.596      1145.44      1145.44 
    5000   -22759.421   -22759.421   -22918.388   -22918.388    307.53181    307.53181    60618.989    60618.989    412.00443    412.00443 
Loop time of 190.217 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.454 ns/day, 52.838 hours/ns, 5.257 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 189.28     | 189.28     | 189.28     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14706    | 0.14706    | 0.14706    |   0.0 |  0.08
Output  | 0.00017718 | 0.00017718 | 0.00017718 |   0.0 |  0.00
Modify  | 0.68684    | 0.68684    | 0.68684    |   0.0 |  0.36
Other   |            | 0.09953    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311996.0 ave      311996 max      311996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311996
Ave neighs/atom = 77.999000
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 = 309.642267552231, Press = -385.137991882501
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22759.421   -22759.421   -22918.388   -22918.388    307.53181    307.53181    60618.989    60618.989    412.00443    412.00443 
    6000   -22752.792   -22752.792   -22915.596   -22915.596    314.95484    314.95484    60688.043    60688.043   -1441.2815   -1441.2815 
Loop time of 190.246 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.454 ns/day, 52.846 hours/ns, 5.256 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 189.29     | 189.29     | 189.29     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14796    | 0.14796    | 0.14796    |   0.0 |  0.08
Output  | 0.00017856 | 0.00017856 | 0.00017856 |   0.0 |  0.00
Modify  | 0.70676    | 0.70676    | 0.70676    |   0.0 |  0.37
Other   |            | 0.09869    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311972.0 ave      311972 max      311972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311972
Ave neighs/atom = 77.993000
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 = 312.902313489244, Press = -31.4731793734553
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22752.792   -22752.792   -22915.596   -22915.596    314.95484    314.95484    60688.043    60688.043   -1441.2815   -1441.2815 
    7000   -22759.156   -22759.156   -22916.242   -22916.242    303.89193    303.89193    60664.506    60664.506   -840.45429   -840.45429 
Loop time of 189.296 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.582 hours/ns, 5.283 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.35     | 188.35     | 188.35     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14665    | 0.14665    | 0.14665    |   0.0 |  0.08
Output  | 0.00017948 | 0.00017948 | 0.00017948 |   0.0 |  0.00
Modify  | 0.69683    | 0.69683    | 0.69683    |   0.0 |  0.37
Other   |            | 0.09788    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311984.0 ave      311984 max      311984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311984
Ave neighs/atom = 77.996000
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 = 312.82015091473, Press = 8.24830753547952
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22759.156   -22759.156   -22916.242   -22916.242    303.89193    303.89193    60664.506    60664.506   -840.45429   -840.45429 
    8000   -22755.477   -22755.477   -22920.319   -22920.319    318.89956    318.89956    60582.367    60582.367    1373.8865    1373.8865 
Loop time of 187.606 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.461 ns/day, 52.113 hours/ns, 5.330 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    | 186.67     | 186.67     | 186.67     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14595    | 0.14595    | 0.14595    |   0.0 |  0.08
Output  | 0.00017899 | 0.00017899 | 0.00017899 |   0.0 |  0.00
Modify  | 0.6926     | 0.6926     | 0.6926     |   0.0 |  0.37
Other   |            | 0.09781    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311992.0 ave      311992 max      311992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311992
Ave neighs/atom = 77.998000
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 = 312.945950632232, Press = 8.76646673217833
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22755.477   -22755.477   -22920.319   -22920.319    318.89956    318.89956    60582.367    60582.367    1373.8865    1373.8865 
    9000   -22759.571   -22759.571   -22916.548   -22916.548    303.68284    303.68284    60584.313    60584.313    1386.7541    1386.7541 
Loop time of 187.199 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.462 ns/day, 52.000 hours/ns, 5.342 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    | 186.26     | 186.26     | 186.26     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14621    | 0.14621    | 0.14621    |   0.0 |  0.08
Output  | 0.00022096 | 0.00022096 | 0.00022096 |   0.0 |  0.00
Modify  | 0.69746    | 0.69746    | 0.69746    |   0.0 |  0.37
Other   |            | 0.09831    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311992.0 ave      311992 max      311992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311992
Ave neighs/atom = 77.998000
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 = 312.997327418459, Press = -9.16342626487549
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22759.571   -22759.571   -22916.548   -22916.548    303.68284    303.68284    60584.313    60584.313    1386.7541    1386.7541 
   10000    -22753.42    -22753.42   -22914.874   -22914.874    312.34481    312.34481    60644.017    60644.017   -110.24856   -110.24856 
Loop time of 188.998 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.457 ns/day, 52.499 hours/ns, 5.291 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.05     | 188.05     | 188.05     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14827    | 0.14827    | 0.14827    |   0.0 |  0.08
Output  | 0.00017381 | 0.00017381 | 0.00017381 |   0.0 |  0.00
Modify  | 0.70098    | 0.70098    | 0.70098    |   0.0 |  0.37
Other   |            | 0.09797    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311978.0 ave      311978 max      311978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311978
Ave neighs/atom = 77.994500
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 = 312.808366102392, Press = -6.40163444855128
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -22753.42    -22753.42   -22914.874   -22914.874    312.34481    312.34481    60644.017    60644.017   -110.24856   -110.24856 
   11000    -22754.86    -22754.86   -22920.553   -22920.553    320.54485    320.54485    60647.824    60647.824   -531.34574   -531.34574 
Loop time of 188.734 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.426 hours/ns, 5.298 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.79     | 187.79     | 187.79     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14753    | 0.14753    | 0.14753    |   0.0 |  0.08
Output  | 0.00017293 | 0.00017293 | 0.00017293 |   0.0 |  0.00
Modify  | 0.69938    | 0.69938    | 0.69938    |   0.0 |  0.37
Other   |            | 0.09828    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311982.0 ave      311982 max      311982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311982
Ave neighs/atom = 77.995500
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 = 312.64877173147, Press = -2.24733547061123
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -22754.86    -22754.86   -22920.553   -22920.553    320.54485    320.54485    60647.824    60647.824   -531.34574   -531.34574 
   12000   -22760.909   -22760.909   -22921.024   -22921.024    309.75257    309.75257    60616.377    60616.377    227.94044    227.94044 
Loop time of 190.389 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.454 ns/day, 52.886 hours/ns, 5.252 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 189.44     | 189.44     | 189.44     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14831    | 0.14831    | 0.14831    |   0.0 |  0.08
Output  | 0.00017994 | 0.00017994 | 0.00017994 |   0.0 |  0.00
Modify  | 0.70242    | 0.70242    | 0.70242    |   0.0 |  0.37
Other   |            | 0.09863    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311990.0 ave      311990 max      311990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311990
Ave neighs/atom = 77.997500
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 = 312.68566576829, Press = -0.421132221766957
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22760.909   -22760.909   -22921.024   -22921.024    309.75257    309.75257    60616.377    60616.377    227.94044    227.94044 
   13000   -22753.769   -22753.769   -22920.943   -22920.943    323.40869    323.40869    60595.022    60595.022    970.68622    970.68622 
Loop time of 188.087 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.459 ns/day, 52.247 hours/ns, 5.317 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.15     | 187.15     | 187.15     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14748    | 0.14748    | 0.14748    |   0.0 |  0.08
Output  | 0.00017458 | 0.00017458 | 0.00017458 |   0.0 |  0.00
Modify  | 0.69277    | 0.69277    | 0.69277    |   0.0 |  0.37
Other   |            | 0.09741    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311984.0 ave      311984 max      311984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311984
Ave neighs/atom = 77.996000
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 = 312.532138600755, Press = -3.65538787024045
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22753.769   -22753.769   -22920.943   -22920.943    323.40869    323.40869    60595.022    60595.022    970.68622    970.68622 
   14000   -22751.767   -22751.767   -22914.444   -22914.444    314.71043    314.71043    60660.983    60660.983   -535.45393   -535.45393 
Loop time of 190.031 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.455 ns/day, 52.786 hours/ns, 5.262 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 189.09     | 189.09     | 189.09     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1477     | 0.1477     | 0.1477     |   0.0 |  0.08
Output  | 0.00017761 | 0.00017761 | 0.00017761 |   0.0 |  0.00
Modify  | 0.69965    | 0.69965    | 0.69965    |   0.0 |  0.37
Other   |            | 0.09791    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311986.0 ave      311986 max      311986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311986
Ave neighs/atom = 77.996500
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 = 312.520698254903, Press = -5.72856291693288
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22751.767   -22751.767   -22914.444   -22914.444    314.71043    314.71043    60660.983    60660.983   -535.45393   -535.45393 
   15000   -22756.634   -22756.634   -22916.074   -22916.074    308.44803    308.44803    60681.906    60681.906   -1291.1169   -1291.1169 
Loop time of 190.773 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.453 ns/day, 52.992 hours/ns, 5.242 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 189.83     | 189.83     | 189.83     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14794    | 0.14794    | 0.14794    |   0.0 |  0.08
Output  | 0.00043688 | 0.00043688 | 0.00043688 |   0.0 |  0.00
Modify  | 0.69866    | 0.69866    | 0.69866    |   0.0 |  0.37
Other   |            | 0.09735    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311980.0 ave      311980 max      311980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311980
Ave neighs/atom = 77.995000
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 = 312.801949172267, Press = -1.26168021830861
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22756.634   -22756.634   -22916.074   -22916.074    308.44803    308.44803    60681.906    60681.906   -1291.1169   -1291.1169 
   16000   -22753.494   -22753.494   -22917.037   -22917.037    316.38526    316.38526    60643.876    60643.876    -176.8004    -176.8004 
Loop time of 189.475 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.632 hours/ns, 5.278 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    | 188.53     | 188.53     | 188.53     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14756    | 0.14756    | 0.14756    |   0.0 |  0.08
Output  | 0.00017209 | 0.00017209 | 0.00017209 |   0.0 |  0.00
Modify  | 0.70155    | 0.70155    | 0.70155    |   0.0 |  0.37
Other   |            | 0.09842    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311976.0 ave      311976 max      311976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311976
Ave neighs/atom = 77.994000
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 = 312.864571241905, Press = 1.6213722495482
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22753.494   -22753.494   -22917.037   -22917.037    316.38526    316.38526    60643.876    60643.876    -176.8004    -176.8004 
   17000    -22759.35    -22759.35   -22919.736   -22919.736    310.27931    310.27931    60531.539    60531.539    2839.0932    2839.0932 
Loop time of 189.388 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.608 hours/ns, 5.280 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.44     | 188.44     | 188.44     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14832    | 0.14832    | 0.14832    |   0.0 |  0.08
Output  | 0.00018143 | 0.00018143 | 0.00018143 |   0.0 |  0.00
Modify  | 0.70056    | 0.70056    | 0.70056    |   0.0 |  0.37
Other   |            | 0.09815    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311986.0 ave      311986 max      311986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311986
Ave neighs/atom = 77.996500
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 = 312.834080587101, Press = 0.879544934681342
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -22759.35    -22759.35   -22919.736   -22919.736    310.27931    310.27931    60531.539    60531.539    2839.0932    2839.0932 
   18000    -22754.81    -22754.81   -22917.412   -22917.412    314.56599    314.56599    60596.893    60596.893    1102.9729    1102.9729 
Loop time of 190.644 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.453 ns/day, 52.957 hours/ns, 5.245 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 189.69     | 189.69     | 189.69     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14943    | 0.14943    | 0.14943    |   0.0 |  0.08
Output  | 0.00017851 | 0.00017851 | 0.00017851 |   0.0 |  0.00
Modify  | 0.70847    | 0.70847    | 0.70847    |   0.0 |  0.37
Other   |            | 0.09853    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311994.0 ave      311994 max      311994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311994
Ave neighs/atom = 77.998500
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 = 312.801928491166, Press = -5.59481815884287
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -22754.81    -22754.81   -22917.412   -22917.412    314.56599    314.56599    60596.893    60596.893    1102.9729    1102.9729 
   19000   -22756.969   -22756.969   -22916.718   -22916.718    309.04411    309.04411    60665.127    60665.127     -785.744     -785.744 
Loop time of 189.412 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.614 hours/ns, 5.279 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.46     | 188.46     | 188.46     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1489     | 0.1489     | 0.1489     |   0.0 |  0.08
Output  | 0.00017809 | 0.00017809 | 0.00017809 |   0.0 |  0.00
Modify  | 0.70528    | 0.70528    | 0.70528    |   0.0 |  0.37
Other   |            | 0.09866    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311986.0 ave      311986 max      311986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311986
Ave neighs/atom = 77.996500
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 = 312.795979759478, Press = -1.97683823618171
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22756.969   -22756.969   -22916.718   -22916.718    309.04411    309.04411    60665.127    60665.127     -785.744     -785.744 
   20000   -22755.689   -22755.689   -22915.744   -22915.744    309.63719    309.63719    60655.749    60655.749    -468.4018    -468.4018 
Loop time of 190.846 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.453 ns/day, 53.013 hours/ns, 5.240 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 189.88     | 189.88     | 189.88     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14957    | 0.14957    | 0.14957    |   0.0 |  0.08
Output  | 0.00017927 | 0.00017927 | 0.00017927 |   0.0 |  0.00
Modify  | 0.71514    | 0.71514    | 0.71514    |   0.0 |  0.37
Other   |            | 0.09935    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311984.0 ave      311984 max      311984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311984
Ave neighs/atom = 77.996000
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 = 312.799591533986, Press = 0.398277910140689
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22755.689   -22755.689   -22915.744   -22915.744    309.63719    309.63719    60655.749    60655.749    -468.4018    -468.4018 
   21000   -22751.368   -22751.368   -22915.143   -22915.143    316.83355    316.83355    60616.038    60616.038    720.30924    720.30924 
Loop time of 191.66 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.451 ns/day, 53.239 hours/ns, 5.218 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 190.69     | 190.69     | 190.69     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14972    | 0.14972    | 0.14972    |   0.0 |  0.08
Output  | 0.00017534 | 0.00017534 | 0.00017534 |   0.0 |  0.00
Modify  | 0.71735    | 0.71735    | 0.71735    |   0.0 |  0.37
Other   |            | 0.09929    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311980.0 ave      311980 max      311980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311980
Ave neighs/atom = 77.995000
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 = 312.769947454596, Press = 0.177444062372237
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22751.368   -22751.368   -22915.143   -22915.143    316.83355    316.83355    60616.038    60616.038    720.30924    720.30924 
   22000    -22757.27    -22757.27   -22917.183   -22917.183    309.36247    309.36247    60577.293    60577.293     1617.178     1617.178 
Loop time of 190.965 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.452 ns/day, 53.046 hours/ns, 5.237 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    | 190        | 190        | 190        |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14909    | 0.14909    | 0.14909    |   0.0 |  0.08
Output  | 0.00023244 | 0.00023244 | 0.00023244 |   0.0 |  0.00
Modify  | 0.71163    | 0.71163    | 0.71163    |   0.0 |  0.37
Other   |            | 0.09934    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311982.0 ave      311982 max      311982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311982
Ave neighs/atom = 77.995500
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 = 312.830500204624, Press = -2.76816519560362
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -22757.27    -22757.27   -22917.183   -22917.183    309.36247    309.36247    60577.293    60577.293     1617.178     1617.178 
   23000    -22755.51    -22755.51   -22915.778   -22915.778    310.04895    310.04895    60691.892    60691.892   -1581.4874   -1581.4874 
Loop time of 191.59 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.451 ns/day, 53.219 hours/ns, 5.219 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 190.63     | 190.63     | 190.63     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14875    | 0.14875    | 0.14875    |   0.0 |  0.08
Output  | 0.00018041 | 0.00018041 | 0.00018041 |   0.0 |  0.00
Modify  | 0.71055    | 0.71055    | 0.71055    |   0.0 |  0.37
Other   |            | 0.09863    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311978.0 ave      311978 max      311978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311978
Ave neighs/atom = 77.994500
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 = 312.957536824636, Press = -3.77893742617155
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -22755.51    -22755.51   -22915.778   -22915.778    310.04895    310.04895    60691.892    60691.892   -1581.4874   -1581.4874 
   24000    -22752.42    -22752.42   -22915.043   -22915.043    314.60487    314.60487    60689.574    60689.574   -1340.5608   -1340.5608 
Loop time of 191.118 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.452 ns/day, 53.088 hours/ns, 5.232 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    | 190.16     | 190.16     | 190.16     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14821    | 0.14821    | 0.14821    |   0.0 |  0.08
Output  | 0.00023837 | 0.00023837 | 0.00023837 |   0.0 |  0.00
Modify  | 0.70789    | 0.70789    | 0.70789    |   0.0 |  0.37
Other   |            | 0.09842    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311980.0 ave      311980 max      311980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311980
Ave neighs/atom = 77.995000
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 = 313.010237917357, Press = 0.380937842998574
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -22752.42    -22752.42   -22915.043   -22915.043    314.60487    314.60487    60689.574    60689.574   -1340.5608   -1340.5608 
   25000   -22758.387   -22758.387   -22921.178   -22921.178      314.929      314.929    60604.376    60604.376    628.89771    628.89771 
Loop time of 194.445 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.444 ns/day, 54.012 hours/ns, 5.143 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.46     | 193.46     | 193.46     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.151      | 0.151      | 0.151      |   0.0 |  0.08
Output  | 0.00017772 | 0.00017772 | 0.00017772 |   0.0 |  0.00
Modify  | 0.73226    | 0.73226    | 0.73226    |   0.0 |  0.38
Other   |            | 0.09991    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311976.0 ave      311976 max      311976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311976
Ave neighs/atom = 77.994000
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 = 313.029498369031, Press = 0.617841737580324
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -22758.387   -22758.387   -22921.178   -22921.178      314.929      314.929    60604.376    60604.376    628.89771    628.89771 
   26000   -22753.735   -22753.735   -22914.597   -22914.597    311.19914    311.19914    60600.256    60600.256    1205.7319    1205.7319 
Loop time of 190.335 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.454 ns/day, 52.871 hours/ns, 5.254 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 189.38     | 189.38     | 189.38     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1484     | 0.1484     | 0.1484     |   0.0 |  0.08
Output  | 0.0001784  | 0.0001784  | 0.0001784  |   0.0 |  0.00
Modify  | 0.70472    | 0.70472    | 0.70472    |   0.0 |  0.37
Other   |            | 0.09836    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311990.0 ave      311990 max      311990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311990
Ave neighs/atom = 77.997500
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 = 312.932440928122, Press = -1.15691733236503
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22753.735   -22753.735   -22914.597   -22914.597    311.19914    311.19914    60600.256    60600.256    1205.7319    1205.7319 
   27000   -22756.959   -22756.959   -22917.571   -22917.571    310.71316    310.71316    60657.591    60657.591   -669.51411   -669.51411 
Loop time of 192.041 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.450 ns/day, 53.345 hours/ns, 5.207 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 191.08     | 191.08     | 191.08     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14876    | 0.14876    | 0.14876    |   0.0 |  0.08
Output  | 0.0001799  | 0.0001799  | 0.0001799  |   0.0 |  0.00
Modify  | 0.71399    | 0.71399    | 0.71399    |   0.0 |  0.37
Other   |            | 0.09864    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311966.0 ave      311966 max      311966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311966
Ave neighs/atom = 77.991500
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 = 312.883243676117, Press = -2.36020778053642
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -22756.959   -22756.959   -22917.571   -22917.571    310.71316    310.71316    60657.591    60657.591   -669.51411   -669.51411 
   28000   -22751.981   -22751.981    -22917.97    -22917.97    321.11711    321.11711     60756.85     60756.85   -3397.6686   -3397.6686 
Loop time of 192.096 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.450 ns/day, 53.360 hours/ns, 5.206 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    | 191.13     | 191.13     | 191.13     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14878    | 0.14878    | 0.14878    |   0.0 |  0.08
Output  | 0.00018042 | 0.00018042 | 0.00018042 |   0.0 |  0.00
Modify  | 0.71485    | 0.71485    | 0.71485    |   0.0 |  0.37
Other   |            | 0.1001     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311988.0 ave      311988 max      311988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311988
Ave neighs/atom = 77.997000
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 = 312.867957675013, Press = 0.145389643362969
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -22751.981   -22751.981    -22917.97    -22917.97    321.11711    321.11711     60756.85     60756.85   -3397.6686   -3397.6686 
   29000   -22759.561   -22759.561   -22919.312   -22919.312     309.0503     309.0503    60605.011    60605.011    716.91995    716.91995 
Loop time of 190.528 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.453 ns/day, 52.924 hours/ns, 5.249 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 189.57     | 189.57     | 189.57     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14962    | 0.14962    | 0.14962    |   0.0 |  0.08
Output  | 0.00023098 | 0.00023098 | 0.00023098 |   0.0 |  0.00
Modify  | 0.71032    | 0.71032    | 0.71032    |   0.0 |  0.37
Other   |            | 0.1003     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311984.0 ave      311984 max      311984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311984
Ave neighs/atom = 77.996000
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 = 312.845784545958, Press = 1.56111485748585
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -22759.561   -22759.561   -22919.312   -22919.312     309.0503     309.0503    60605.011    60605.011    716.91995    716.91995 
   30000   -22755.299   -22755.299   -22917.506   -22917.506    313.80148    313.80148    60589.109    60589.109    1329.2649    1329.2649 
Loop time of 191.04 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.452 ns/day, 53.067 hours/ns, 5.235 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    | 190.08     | 190.08     | 190.08     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14928    | 0.14928    | 0.14928    |   0.0 |  0.08
Output  | 0.00017961 | 0.00017961 | 0.00017961 |   0.0 |  0.00
Modify  | 0.70803    | 0.70803    | 0.70803    |   0.0 |  0.37
Other   |            | 0.09879    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311986.0 ave      311986 max      311986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311986
Ave neighs/atom = 77.996500
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 = 312.826180658784, Press = 0.0693376056576005
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -22755.299   -22755.299   -22917.506   -22917.506    313.80148    313.80148    60589.109    60589.109    1329.2649    1329.2649 
   31000   -22755.641   -22755.641   -22919.438   -22919.438    316.87734    316.87734     60625.95     60625.95    122.02345    122.02345 
Loop time of 188.733 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.426 hours/ns, 5.299 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.78     | 187.78     | 187.78     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14747    | 0.14747    | 0.14747    |   0.0 |  0.08
Output  | 0.00018005 | 0.00018005 | 0.00018005 |   0.0 |  0.00
Modify  | 0.70165    | 0.70165    | 0.70165    |   0.0 |  0.37
Other   |            | 0.09893    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311980.0 ave      311980 max      311980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311980
Ave neighs/atom = 77.995000
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 = 312.840802135782, Press = -1.61395251573612
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -22755.641   -22755.641   -22919.438   -22919.438    316.87734    316.87734     60625.95     60625.95    122.02345    122.02345 
   32000   -22759.245   -22759.245   -22919.217   -22919.217    309.47755    309.47755    60665.421    60665.421   -1036.1175   -1036.1175 
Loop time of 189.62 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.672 hours/ns, 5.274 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    | 188.67     | 188.67     | 188.67     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14826    | 0.14826    | 0.14826    |   0.0 |  0.08
Output  | 0.00018    | 0.00018    | 0.00018    |   0.0 |  0.00
Modify  | 0.70258    | 0.70258    | 0.70258    |   0.0 |  0.37
Other   |            | 0.09839    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311980.0 ave      311980 max      311980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311980
Ave neighs/atom = 77.995000
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 = 312.861813701391, Press = -1.20870077650735
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -22759.245   -22759.245   -22919.217   -22919.217    309.47755    309.47755    60665.421    60665.421   -1036.1175   -1036.1175 
   33000   -22753.084   -22753.084   -22915.613   -22915.613    314.42248    314.42248    60694.974    60694.974   -1552.3598   -1552.3598 
Loop time of 191.654 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.451 ns/day, 53.237 hours/ns, 5.218 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    | 190.68     | 190.68     | 190.68     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15141    | 0.15141    | 0.15141    |   0.0 |  0.08
Output  | 0.00017643 | 0.00017643 | 0.00017643 |   0.0 |  0.00
Modify  | 0.72056    | 0.72056    | 0.72056    |   0.0 |  0.38
Other   |            | 0.1002     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311990.0 ave      311990 max      311990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311990
Ave neighs/atom = 77.997500
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 = 312.83578794939, Press = 0.783929247706093
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -22753.084   -22753.084   -22915.613   -22915.613    314.42248    314.42248    60694.974    60694.974   -1552.3598   -1552.3598 
   34000   -22759.381   -22759.381   -22921.093   -22921.093    312.84148    312.84148     60570.01     60570.01    1602.0143    1602.0143 
Loop time of 191.214 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.452 ns/day, 53.115 hours/ns, 5.230 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    | 190.25     | 190.25     | 190.25     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15089    | 0.15089    | 0.15089    |   0.0 |  0.08
Output  | 0.00017322 | 0.00017322 | 0.00017322 |   0.0 |  0.00
Modify  | 0.71365    | 0.71365    | 0.71365    |   0.0 |  0.37
Other   |            | 0.09974    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311986.0 ave      311986 max      311986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311986
Ave neighs/atom = 77.996500
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 = 312.841792555516, Press = 1.5190138738319
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -22759.381   -22759.381   -22921.093   -22921.093    312.84148    312.84148     60570.01     60570.01    1602.0143    1602.0143 
   35000    -22756.25    -22756.25     -22917.3     -22917.3    311.56262    311.56262    60588.226    60588.226     1370.387     1370.387 
Loop time of 189.42 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.617 hours/ns, 5.279 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.47     | 188.47     | 188.47     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14799    | 0.14799    | 0.14799    |   0.0 |  0.08
Output  | 0.00017838 | 0.00017838 | 0.00017838 |   0.0 |  0.00
Modify  | 0.70144    | 0.70144    | 0.70144    |   0.0 |  0.37
Other   |            | 0.09892    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311988.0 ave      311988 max      311988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311988
Ave neighs/atom = 77.997000
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 = 312.875937596263, Press = -0.541760814160407
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    -22756.25    -22756.25     -22917.3     -22917.3    311.56262    311.56262    60588.226    60588.226     1370.387     1370.387 
   36000   -22758.097   -22758.097   -22921.404   -22921.404    315.92824    315.92824    60642.642    60642.642   -494.78533   -494.78533 
Loop time of 189.442 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.623 hours/ns, 5.279 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    | 188.5      | 188.5      | 188.5      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14735    | 0.14735    | 0.14735    |   0.0 |  0.08
Output  | 0.00023729 | 0.00023729 | 0.00023729 |   0.0 |  0.00
Modify  | 0.69957    | 0.69957    | 0.69957    |   0.0 |  0.37
Other   |            | 0.09925    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311984.0 ave      311984 max      311984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311984
Ave neighs/atom = 77.996000
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 = 312.944439420529, Press = -0.947849403251376
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -22758.097   -22758.097   -22921.404   -22921.404    315.92824    315.92824    60642.642    60642.642   -494.78533   -494.78533 
   37000   -22751.911   -22751.911    -22914.08    -22914.08    313.72794    313.72794    60667.928    60667.928   -643.82552   -643.82552 
Loop time of 189.483 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.634 hours/ns, 5.278 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    | 188.54     | 188.54     | 188.54     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14753    | 0.14753    | 0.14753    |   0.0 |  0.08
Output  | 0.0001848  | 0.0001848  | 0.0001848  |   0.0 |  0.00
Modify  | 0.70108    | 0.70108    | 0.70108    |   0.0 |  0.37
Other   |            | 0.09802    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311986.0 ave      311986 max      311986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311986
Ave neighs/atom = 77.996500
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 = 312.990078079645, Press = -0.340644060857039
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -22751.911   -22751.911    -22914.08    -22914.08    313.72794    313.72794    60667.928    60667.928   -643.82552   -643.82552 
   38000   -22760.877   -22760.877    -22919.99    -22919.99     307.8158     307.8158    60639.035    60639.035   -301.58252   -301.58252 
Loop time of 190.611 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.453 ns/day, 52.947 hours/ns, 5.246 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    | 189.66     | 189.66     | 189.66     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14769    | 0.14769    | 0.14769    |   0.0 |  0.08
Output  | 0.00021905 | 0.00021905 | 0.00021905 |   0.0 |  0.00
Modify  | 0.70732    | 0.70732    | 0.70732    |   0.0 |  0.37
Other   |            | 0.09983    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311974.0 ave      311974 max      311974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311974
Ave neighs/atom = 77.993500
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 = 312.958156426949, Press = 0.692204434754661
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -22760.877   -22760.877    -22919.99    -22919.99     307.8158     307.8158    60639.035    60639.035   -301.58252   -301.58252 
   39000   -22752.922   -22752.922   -22919.681   -22919.681    322.60605    322.60605    60549.023    60549.023    2452.1833    2452.1833 
Loop time of 189.365 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.601 hours/ns, 5.281 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    | 188.42     | 188.42     | 188.42     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14651    | 0.14651    | 0.14651    |   0.0 |  0.08
Output  | 0.00018144 | 0.00018144 | 0.00018144 |   0.0 |  0.00
Modify  | 0.70046    | 0.70046    | 0.70046    |   0.0 |  0.37
Other   |            | 0.09862    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311982.0 ave      311982 max      311982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311982
Ave neighs/atom = 77.995500
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 = 312.937337505505, Press = 0.886678279000379
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -22752.922   -22752.922   -22919.681   -22919.681    322.60605    322.60605    60549.023    60549.023    2452.1833    2452.1833 
   40000   -22759.462   -22759.462   -22918.241   -22918.241    307.16913    307.16913    60589.844    60589.844    1265.5326    1265.5326 
Loop time of 188.824 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.451 hours/ns, 5.296 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    | 187.88     | 187.88     | 187.88     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14528    | 0.14528    | 0.14528    |   0.0 |  0.08
Output  | 0.00022049 | 0.00022049 | 0.00022049 |   0.0 |  0.00
Modify  | 0.70198    | 0.70198    | 0.70198    |   0.0 |  0.37
Other   |            | 0.09998    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311992.0 ave      311992 max      311992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311992
Ave neighs/atom = 77.998000
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 = 312.883092821759, Press = -1.21567963426351
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -22759.462   -22759.462   -22918.241   -22918.241    307.16913    307.16913    60589.844    60589.844    1265.5326    1265.5326 
   41000   -22756.217   -22756.217   -22918.389   -22918.389    313.73199    313.73199    60667.789    60667.789   -975.38669   -975.38669 
Loop time of 187.892 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.460 ns/day, 52.192 hours/ns, 5.322 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    | 186.95     | 186.95     | 186.95     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14735    | 0.14735    | 0.14735    |   0.0 |  0.08
Output  | 0.00045693 | 0.00045693 | 0.00045693 |   0.0 |  0.00
Modify  | 0.69166    | 0.69166    | 0.69166    |   0.0 |  0.37
Other   |            | 0.09847    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311986.0 ave      311986 max      311986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311986
Ave neighs/atom = 77.996500
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 = 312.873491012411, Press = -0.884348802337515
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -22756.217   -22756.217   -22918.389   -22918.389    313.73199    313.73199    60667.789    60667.789   -975.38669   -975.38669 
   42000   -22753.674   -22753.674   -22913.885   -22913.885    309.93878    309.93878    60666.942    60666.942    -626.8109    -626.8109 
Loop time of 189.436 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.621 hours/ns, 5.279 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    | 188.48     | 188.48     | 188.48     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1468     | 0.1468     | 0.1468     |   0.0 |  0.08
Output  | 0.00033248 | 0.00033248 | 0.00033248 |   0.0 |  0.00
Modify  | 0.70717    | 0.70717    | 0.70717    |   0.0 |  0.37
Other   |            | 0.1        |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311984.0 ave      311984 max      311984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311984
Ave neighs/atom = 77.996000
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 = 312.826454429451, Press = 0.250059887397685
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -22753.674   -22753.674   -22913.885   -22913.885    309.93878    309.93878    60666.942    60666.942    -626.8109    -626.8109 
   43000    -22757.29    -22757.29   -22919.913   -22919.913    314.60669    314.60669    60614.288    60614.288    455.78363    455.78363 
Loop time of 187.039 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.462 ns/day, 51.955 hours/ns, 5.346 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    | 186.1      | 186.1      | 186.1      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14538    | 0.14538    | 0.14538    |   0.0 |  0.08
Output  | 0.00021359 | 0.00021359 | 0.00021359 |   0.0 |  0.00
Modify  | 0.69561    | 0.69561    | 0.69561    |   0.0 |  0.37
Other   |            | 0.09853    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311978.0 ave      311978 max      311978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311978
Ave neighs/atom = 77.994500
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 = 312.834353233285, Press = 0.297218911026897
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000    -22757.29    -22757.29   -22919.913   -22919.913    314.60669    314.60669    60614.288    60614.288    455.78363    455.78363 
   44000   -22754.232   -22754.232   -22917.441   -22917.441    315.73973    315.73973    60577.982    60577.982    1642.0488    1642.0488 
Loop time of 188.635 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.399 hours/ns, 5.301 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.7      | 187.7      | 187.7      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14592    | 0.14592    | 0.14592    |   0.0 |  0.08
Output  | 0.00018007 | 0.00018007 | 0.00018007 |   0.0 |  0.00
Modify  | 0.69519    | 0.69519    | 0.69519    |   0.0 |  0.37
Other   |            | 0.09898    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311984.0 ave      311984 max      311984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311984
Ave neighs/atom = 77.996000
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 = 312.834762877773, Press = -0.694292722627727
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -22754.232   -22754.232   -22917.441   -22917.441    315.73973    315.73973    60577.982    60577.982    1642.0488    1642.0488 
   45000    -22750.83    -22750.83   -22914.558   -22914.558    316.74398    316.74398     60689.05     60689.05   -1339.5449   -1339.5449 
Loop time of 189.75 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.455 ns/day, 52.708 hours/ns, 5.270 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    | 188.8      | 188.8      | 188.8      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14724    | 0.14724    | 0.14724    |   0.0 |  0.08
Output  | 0.00017825 | 0.00017825 | 0.00017825 |   0.0 |  0.00
Modify  | 0.70461    | 0.70461    | 0.70461    |   0.0 |  0.37
Other   |            | 0.09994    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311982.0 ave      311982 max      311982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311982
Ave neighs/atom = 77.995500
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 = 312.828796059832, Press = -1.63387342688663
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000    -22750.83    -22750.83   -22914.558   -22914.558    316.74398    316.74398     60689.05     60689.05   -1339.5449   -1339.5449 
   46000   -22757.079   -22757.079   -22916.985   -22916.985    309.34919    309.34919    60683.441    60683.441   -1417.2008   -1417.2008 
Loop time of 189.443 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.623 hours/ns, 5.279 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    | 188.5      | 188.5      | 188.5      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14631    | 0.14631    | 0.14631    |   0.0 |  0.08
Output  | 0.00017061 | 0.00017061 | 0.00017061 |   0.0 |  0.00
Modify  | 0.69892    | 0.69892    | 0.69892    |   0.0 |  0.37
Other   |            | 0.09972    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311978.0 ave      311978 max      311978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311978
Ave neighs/atom = 77.994500
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 = 312.870451553019, Press = 0.105370832988323
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -22757.079   -22757.079   -22916.985   -22916.985    309.34919    309.34919    60683.441    60683.441   -1417.2008   -1417.2008 
   47000   -22753.094   -22753.094   -22916.385   -22916.385    315.89769    315.89769    60625.701    60625.701    361.80021    361.80021 
Loop time of 190.368 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.454 ns/day, 52.880 hours/ns, 5.253 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 189.42     | 189.42     | 189.42     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1463     | 0.1463     | 0.1463     |   0.0 |  0.08
Output  | 0.00022489 | 0.00022489 | 0.00022489 |   0.0 |  0.00
Modify  | 0.70149    | 0.70149    | 0.70149    |   0.0 |  0.37
Other   |            | 0.09948    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311982.0 ave      311982 max      311982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311982
Ave neighs/atom = 77.995500
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 = 312.919343929647, Press = 0.257799201747579
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -22753.094   -22753.094   -22916.385   -22916.385    315.89769    315.89769    60625.701    60625.701    361.80021    361.80021 
   48000   -22755.801   -22755.801   -22917.673   -22917.673    313.15166    313.15166    60601.452    60601.452    920.86306    920.86306 
Loop time of 187.467 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.461 ns/day, 52.074 hours/ns, 5.334 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    | 186.54     | 186.54     | 186.54     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14445    | 0.14445    | 0.14445    |   0.0 |  0.08
Output  | 0.00017632 | 0.00017632 | 0.00017632 |   0.0 |  0.00
Modify  | 0.68828    | 0.68828    | 0.68828    |   0.0 |  0.37
Other   |            | 0.09787    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311978.0 ave      311978 max      311978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311978
Ave neighs/atom = 77.994500
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 = 312.92744483244, Press = -0.254759062348688
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -22755.801   -22755.801   -22917.673   -22917.673    313.15166    313.15166    60601.452    60601.452    920.86306    920.86306 
   49000   -22755.695   -22755.695   -22917.989   -22917.989    313.96963    313.96963    60653.055    60653.055   -557.70102   -557.70102 
Loop time of 187.108 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.462 ns/day, 51.974 hours/ns, 5.345 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    | 186.17     | 186.17     | 186.17     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14534    | 0.14534    | 0.14534    |   0.0 |  0.08
Output  | 0.00017534 | 0.00017534 | 0.00017534 |   0.0 |  0.00
Modify  | 0.69078    | 0.69078    | 0.69078    |   0.0 |  0.37
Other   |            | 0.09903    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311980.0 ave      311980 max      311980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311980
Ave neighs/atom = 77.995000
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 = 312.941767213505, Press = -0.88611154514399
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -22755.695   -22755.695   -22917.989   -22917.989    313.96963    313.96963    60653.055    60653.055   -557.70102   -557.70102 
   50000   -22757.352   -22757.352   -22916.235   -22916.235    307.36864    307.36864     60673.55     60673.55    -1049.622    -1049.622 
Loop time of 187.824 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.460 ns/day, 52.173 hours/ns, 5.324 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    | 186.89     | 186.89     | 186.89     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14566    | 0.14566    | 0.14566    |   0.0 |  0.08
Output  | 0.00017796 | 0.00017796 | 0.00017796 |   0.0 |  0.00
Modify  | 0.69147    | 0.69147    | 0.69147    |   0.0 |  0.37
Other   |            | 0.09879    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311982.0 ave      311982 max      311982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311982
Ave neighs/atom = 77.995500
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 = 312.932344484526, Press = 0.0870735511139699
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -22757.352   -22757.352   -22916.235   -22916.235    307.36864    307.36864     60673.55     60673.55    -1049.622    -1049.622 
   51000   -22759.066   -22759.066   -22917.628   -22917.628    306.74869    306.74869    60611.201    60611.201    629.55985    629.55985 
Loop time of 188.785 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.440 hours/ns, 5.297 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    | 187.84     | 187.84     | 187.84     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14644    | 0.14644    | 0.14644    |   0.0 |  0.08
Output  | 0.00017684 | 0.00017684 | 0.00017684 |   0.0 |  0.00
Modify  | 0.6983     | 0.6983     | 0.6983     |   0.0 |  0.37
Other   |            | 0.0992     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311980.0 ave      311980 max      311980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311980
Ave neighs/atom = 77.995000
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 = 312.918820827592, Press = 0.481318984673606
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -22759.066   -22759.066   -22917.628   -22917.628    306.74869    306.74869    60611.201    60611.201    629.55985    629.55985 
   52000   -22753.248   -22753.248   -22915.839   -22915.839     314.5447     314.5447    60566.132    60566.132    2084.7795    2084.7795 
Loop time of 188.851 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.459 hours/ns, 5.295 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    | 187.91     | 187.91     | 187.91     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14681    | 0.14681    | 0.14681    |   0.0 |  0.08
Output  | 0.00018164 | 0.00018164 | 0.00018164 |   0.0 |  0.00
Modify  | 0.69838    | 0.69838    | 0.69838    |   0.0 |  0.37
Other   |            | 0.09881    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311984.0 ave      311984 max      311984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311984
Ave neighs/atom = 77.996000
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 = 312.880649552476, Press = -0.303398981638438
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -22753.248   -22753.248   -22915.839   -22915.839     314.5447     314.5447    60566.132    60566.132    2084.7795    2084.7795 
   53000     -22757.3     -22757.3   -22920.072   -22920.072    314.89295    314.89295    60643.557    60643.557   -381.86028   -381.86028 
Loop time of 189.217 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.457 ns/day, 52.560 hours/ns, 5.285 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    | 188.27     | 188.27     | 188.27     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14531    | 0.14531    | 0.14531    |   0.0 |  0.08
Output  | 0.00023933 | 0.00023933 | 0.00023933 |   0.0 |  0.00
Modify  | 0.69981    | 0.69981    | 0.69981    |   0.0 |  0.37
Other   |            | 0.09918    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311984.0 ave      311984 max      311984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311984
Ave neighs/atom = 77.996000
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 = 312.881635358671, Press = -1.97747739212103
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000     -22757.3     -22757.3   -22920.072   -22920.072    314.89295    314.89295    60643.557    60643.557   -381.86028   -381.86028 
   54000   -22753.359   -22753.359   -22917.527   -22917.527    317.59348    317.59348    60700.115    60700.115   -1785.1866   -1785.1866 
Loop time of 188.624 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.458 ns/day, 52.396 hours/ns, 5.302 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    | 187.68     | 187.68     | 187.68     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14621    | 0.14621    | 0.14621    |   0.0 |  0.08
Output  | 0.00017825 | 0.00017825 | 0.00017825 |   0.0 |  0.00
Modify  | 0.6942     | 0.6942     | 0.6942     |   0.0 |  0.37
Other   |            | 0.0987     |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311982.0 ave      311982 max      311982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311982
Ave neighs/atom = 77.995500
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 = 312.931421340464, Press = -0.213838485030798
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -22753.359   -22753.359   -22917.527   -22917.527    317.59348    317.59348    60700.115    60700.115   -1785.1866   -1785.1866 
   55000   -22753.782   -22753.782   -22915.528   -22915.528    312.90703    312.90703    60641.276    60641.276   -22.103526   -22.103526 
Loop time of 190.556 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.453 ns/day, 52.932 hours/ns, 5.248 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    | 189.61     | 189.61     | 189.61     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1457     | 0.1457     | 0.1457     |   0.0 |  0.08
Output  | 0.00017732 | 0.00017732 | 0.00017732 |   0.0 |  0.00
Modify  | 0.70461    | 0.70461    | 0.70461    |   0.0 |  0.37
Other   |            | 0.09906    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311994.0 ave      311994 max      311994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311994
Ave neighs/atom = 77.998500
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 = 312.949329364695, Press = 0.357627901760187
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -22753.782   -22753.782   -22915.528   -22915.528    312.90703    312.90703    60641.276    60641.276   -22.103526   -22.103526 
   56000   -22758.111   -22758.111   -22917.586   -22917.586    308.51458    308.51458    60591.784    60591.784    1164.4441    1164.4441 
Loop time of 189.281 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.456 ns/day, 52.578 hours/ns, 5.283 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    | 188.34     | 188.34     | 188.34     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14495    | 0.14495    | 0.14495    |   0.0 |  0.08
Output  | 0.0001797  | 0.0001797  | 0.0001797  |   0.0 |  0.00
Modify  | 0.69304    | 0.69304    | 0.69304    |   0.0 |  0.37
Other   |            | 0.09865    |            |       |  0.05

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      311984.0 ave      311984 max      311984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311984
Ave neighs/atom = 77.996000
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
60634.6067211982

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0