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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.85487599670887*${_u_distance}
variable latticeconst_converted equal 2.85487599670887*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85487599670887
Lattice spacing in x,y,z = 2.8548760 2.8548760 2.8548760
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.548760 28.548760 28.548760)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.548760 28.548760 28.548760)
  create_atoms CPU = 0.001 seconds

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

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_Wen_2021_FeH__MO_634187028437_000
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23268.1442449223    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23268.1442449223/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23268.1442449223/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23268.1442449223/(1*1*${_u_distance})
variable      V0_metal equal 23268.1442449223/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23268.1442449223*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23268.1442449223 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_634187028437_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7965.3849   -7965.3849   -8030.7966   -8030.7966       253.15       253.15    23268.144    23268.144    3002.6718    3002.6718 
    1000   -7897.2918   -7897.2918    -7956.764    -7956.764    230.16379    230.16379    23398.299    23398.299   -2365.7936   -2365.7936 
Loop time of 11.9956 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.203 ns/day, 3.332 hours/ns, 83.364 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    | 11.778     | 11.778     | 11.778     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043649   | 0.043649   | 0.043649   |   0.0 |  0.36
Output  | 0.00024609 | 0.00024609 | 0.00024609 |   0.0 |  0.00
Modify  | 0.14939    | 0.14939    | 0.14939    |   0.0 |  1.25
Other   |            | 0.02455    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7897.2918   -7897.2918    -7956.764    -7956.764    230.16379    230.16379    23398.299    23398.299   -2365.7936   -2365.7936 
    2000   -7896.6218   -7896.6218   -7961.6158   -7961.6158    251.53367    251.53367    23346.838    23346.838    627.34342    627.34342 
Loop time of 11.9693 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.218 ns/day, 3.325 hours/ns, 83.547 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    | 11.765     | 11.765     | 11.765     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041176   | 0.041176   | 0.041176   |   0.0 |  0.34
Output  | 0.00011885 | 0.00011885 | 0.00011885 |   0.0 |  0.00
Modify  | 0.14046    | 0.14046    | 0.14046    |   0.0 |  1.17
Other   |            | 0.02222    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5427.00 ave        5427 max        5427 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:      276992.0 ave      276992 max      276992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276992
Ave neighs/atom = 138.49600
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7896.6218   -7896.6218   -7961.6158   -7961.6158    251.53367    251.53367    23346.838    23346.838    627.34342    627.34342 
    3000   -7898.0816   -7898.0816   -7960.1747   -7960.1747    240.30644    240.30644    23392.881    23392.881   -2424.7958   -2424.7958 
Loop time of 11.9994 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.200 ns/day, 3.333 hours/ns, 83.337 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    | 11.797     | 11.797     | 11.797     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041048   | 0.041048   | 0.041048   |   0.0 |  0.34
Output  | 0.00011187 | 0.00011187 | 0.00011187 |   0.0 |  0.00
Modify  | 0.13969    | 0.13969    | 0.13969    |   0.0 |  1.16
Other   |            | 0.02209    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 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:      276850.0 ave      276850 max      276850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276850
Ave neighs/atom = 138.42500
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7898.0816   -7898.0816   -7960.1747   -7960.1747    240.30644    240.30644    23392.881    23392.881   -2424.7958   -2424.7958 
    4000   -7895.9606   -7895.9606   -7962.5168   -7962.5168    257.57942    257.57942    23360.386    23360.386     169.2573     169.2573 
Loop time of 12.2072 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.078 ns/day, 3.391 hours/ns, 81.919 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    | 11.997     | 11.997     | 11.997     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042117   | 0.042117   | 0.042117   |   0.0 |  0.35
Output  | 0.00011856 | 0.00011856 | 0.00011856 |   0.0 |  0.00
Modify  | 0.14543    | 0.14543    | 0.14543    |   0.0 |  1.19
Other   |            | 0.02286    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 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:      276222.0 ave      276222 max      276222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276222
Ave neighs/atom = 138.11100
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7895.9606   -7895.9606   -7962.5168   -7962.5168    257.57942    257.57942    23360.386    23360.386     169.2573     169.2573 
    5000   -7898.4676   -7898.4676   -7963.4127   -7963.4127    251.34435    251.34435    23345.615    23345.615    1054.4098    1054.4098 
Loop time of 12.0873 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.148 ns/day, 3.358 hours/ns, 82.732 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    | 11.881     | 11.881     | 11.881     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041595   | 0.041595   | 0.041595   |   0.0 |  0.34
Output  | 9.9223e-05 | 9.9223e-05 | 9.9223e-05 |   0.0 |  0.00
Modify  | 0.1423     | 0.1423     | 0.1423     |   0.0 |  1.18
Other   |            | 0.02261    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 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:      276348.0 ave      276348 max      276348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276348
Ave neighs/atom = 138.17400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.10051656434, Press = -375.02513065126
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7898.4676   -7898.4676   -7963.4127   -7963.4127    251.34435    251.34435    23345.615    23345.615    1054.4098    1054.4098 
    6000   -7895.4367   -7895.4367   -7962.7175   -7962.7175    260.38367    260.38367    23364.104    23364.104   -402.77728   -402.77728 
Loop time of 12.0579 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.165 ns/day, 3.349 hours/ns, 82.933 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    | 11.846     | 11.846     | 11.846     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04147    | 0.04147    | 0.04147    |   0.0 |  0.34
Output  | 9.232e-05  | 9.232e-05  | 9.232e-05  |   0.0 |  0.00
Modify  | 0.14728    | 0.14728    | 0.14728    |   0.0 |  1.22
Other   |            | 0.02265    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5471.00 ave        5471 max        5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      276322.0 ave      276322 max      276322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276322
Ave neighs/atom = 138.16100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.625933414267, Press = -4.06700492218208
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7895.4367   -7895.4367   -7962.7175   -7962.7175    260.38367    260.38367    23364.104    23364.104   -402.77728   -402.77728 
    7000   -7896.8067   -7896.8067    -7963.018    -7963.018    256.24444    256.24444    23360.368    23360.368   -93.625702   -93.625702 
Loop time of 12.0714 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.157 ns/day, 3.353 hours/ns, 82.840 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    | 11.861     | 11.861     | 11.861     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041484   | 0.041484   | 0.041484   |   0.0 |  0.34
Output  | 9.7322e-05 | 9.7322e-05 | 9.7322e-05 |   0.0 |  0.00
Modify  | 0.14674    | 0.14674    | 0.14674    |   0.0 |  1.22
Other   |            | 0.02252    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5464.00 ave        5464 max        5464 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:      276478.0 ave      276478 max      276478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276478
Ave neighs/atom = 138.23900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.078268819175, Press = -27.7341633199988
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7896.8067   -7896.8067    -7963.018    -7963.018    256.24444    256.24444    23360.368    23360.368   -93.625702   -93.625702 
    8000   -7897.4082   -7897.4082   -7962.8931   -7962.8931    253.43334    253.43334    23351.551    23351.551    526.75926    526.75926 
Loop time of 12.0313 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.181 ns/day, 3.342 hours/ns, 83.117 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    | 11.822     | 11.822     | 11.822     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041344   | 0.041344   | 0.041344   |   0.0 |  0.34
Output  | 5.2409e-05 | 5.2409e-05 | 5.2409e-05 |   0.0 |  0.00
Modify  | 0.14562    | 0.14562    | 0.14562    |   0.0 |  1.21
Other   |            | 0.02239    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5459.00 ave        5459 max        5459 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:      276288.0 ave      276288 max      276288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276288
Ave neighs/atom = 138.14400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.008699275235, Press = 3.34006619996681
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7897.4082   -7897.4082   -7962.8931   -7962.8931    253.43334    253.43334    23351.551    23351.551    526.75926    526.75926 
    9000   -7897.8722   -7897.8722   -7962.4525   -7962.4525    249.93239    249.93239    23374.549    23374.549   -958.24275   -958.24275 
Loop time of 12.611 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.851 ns/day, 3.503 hours/ns, 79.296 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.379     | 12.379     | 12.379     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044535   | 0.044535   | 0.044535   |   0.0 |  0.35
Output  | 9.3839e-05 | 9.3839e-05 | 9.3839e-05 |   0.0 |  0.00
Modify  | 0.16195    | 0.16195    | 0.16195    |   0.0 |  1.28
Other   |            | 0.02503    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 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:      276320.0 ave      276320 max      276320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276320
Ave neighs/atom = 138.16000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.62113137283, Press = -16.1405168485422
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7897.8722   -7897.8722   -7962.4525   -7962.4525    249.93239    249.93239    23374.549    23374.549   -958.24275   -958.24275 
   10000   -7894.9729   -7894.9729   -7961.9961   -7961.9961    259.38659    259.38659     23308.14     23308.14    3957.5192    3957.5192 
Loop time of 12.3904 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.973 ns/day, 3.442 hours/ns, 80.708 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    | 12.168     | 12.168     | 12.168     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043146   | 0.043146   | 0.043146   |   0.0 |  0.35
Output  | 6.7522e-05 | 6.7522e-05 | 6.7522e-05 |   0.0 |  0.00
Modify  | 0.15552    | 0.15552    | 0.15552    |   0.0 |  1.26
Other   |            | 0.02398    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5454.00 ave        5454 max        5454 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:      276290.0 ave      276290 max      276290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276290
Ave neighs/atom = 138.14500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.718920461618, Press = -2.41517485063602
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7894.9729   -7894.9729   -7961.9961   -7961.9961    259.38659    259.38659     23308.14     23308.14    3957.5192    3957.5192 
   11000   -7899.4649   -7899.4649   -7962.8525   -7962.8525    245.31675    245.31675    23375.892    23375.892   -1631.7923   -1631.7923 
Loop time of 12.5385 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.891 ns/day, 3.483 hours/ns, 79.754 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.309     | 12.309     | 12.309     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043888   | 0.043888   | 0.043888   |   0.0 |  0.35
Output  | 6.6902e-05 | 6.6902e-05 | 6.6902e-05 |   0.0 |  0.00
Modify  | 0.1601     | 0.1601     | 0.1601     |   0.0 |  1.28
Other   |            | 0.02545    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 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:      276878.0 ave      276878 max      276878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276878
Ave neighs/atom = 138.43900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.625929477355, Press = -0.796125196483441
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7899.4649   -7899.4649   -7962.8525   -7962.8525    245.31675    245.31675    23375.892    23375.892   -1631.7923   -1631.7923 
   12000   -7896.0382   -7896.0382   -7961.8636   -7961.8636     254.7509     254.7509    23367.601    23367.601    -490.4622    -490.4622 
Loop time of 12.0757 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.155 ns/day, 3.354 hours/ns, 82.811 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.864     | 11.864     | 11.864     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041456   | 0.041456   | 0.041456   |   0.0 |  0.34
Output  | 9.6721e-05 | 9.6721e-05 | 9.6721e-05 |   0.0 |  0.00
Modify  | 0.14746    | 0.14746    | 0.14746    |   0.0 |  1.22
Other   |            | 0.02274    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5457.00 ave        5457 max        5457 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:      276110.0 ave      276110 max      276110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276110
Ave neighs/atom = 138.05500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.433245093166, Press = -4.64136705061946
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7896.0382   -7896.0382   -7961.8636   -7961.8636     254.7509     254.7509    23367.601    23367.601    -490.4622    -490.4622 
   13000   -7899.2217   -7899.2217     -7963.99     -7963.99    250.66001    250.66001    23351.433    23351.433    450.65667    450.65667 
Loop time of 12.2828 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.034 ns/day, 3.412 hours/ns, 81.415 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    | 12.065     | 12.065     | 12.065     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042605   | 0.042605   | 0.042605   |   0.0 |  0.35
Output  | 9.2895e-05 | 9.2895e-05 | 9.2895e-05 |   0.0 |  0.00
Modify  | 0.15202    | 0.15202    | 0.15202    |   0.0 |  1.24
Other   |            | 0.02329    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5453.00 ave        5453 max        5453 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:      276278.0 ave      276278 max      276278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276278
Ave neighs/atom = 138.13900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.548690037454, Press = -6.58258521482779
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7899.2217   -7899.2217     -7963.99     -7963.99    250.66001    250.66001    23351.433    23351.433    450.65667    450.65667 
   14000   -7896.5095   -7896.5095   -7962.8035   -7962.8035    256.56467    256.56467    23336.202    23336.202    1399.6176    1399.6176 
Loop time of 12.3581 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.991 ns/day, 3.433 hours/ns, 80.919 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    | 12.137     | 12.137     | 12.137     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042913   | 0.042913   | 0.042913   |   0.0 |  0.35
Output  | 9.5371e-05 | 9.5371e-05 | 9.5371e-05 |   0.0 |  0.00
Modify  | 0.15399    | 0.15399    | 0.15399    |   0.0 |  1.25
Other   |            | 0.02378    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5465.00 ave        5465 max        5465 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:      276290.0 ave      276290 max      276290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276290
Ave neighs/atom = 138.14500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.389469759448, Press = 2.76104441832328
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7896.5095   -7896.5095   -7962.8035   -7962.8035    256.56467    256.56467    23336.202    23336.202    1399.6176    1399.6176 
   15000   -7900.4852   -7900.4852   -7962.5998   -7962.5998     240.3902     240.3902    23405.836    23405.836   -3525.3004   -3525.3004 
Loop time of 12.13 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.123 ns/day, 3.369 hours/ns, 82.441 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.918     | 11.918     | 11.918     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04158    | 0.04158    | 0.04158    |   0.0 |  0.34
Output  | 0.00011278 | 0.00011278 | 0.00011278 |   0.0 |  0.00
Modify  | 0.14708    | 0.14708    | 0.14708    |   0.0 |  1.21
Other   |            | 0.02274    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5447.00 ave        5447 max        5447 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:      276618.0 ave      276618 max      276618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276618
Ave neighs/atom = 138.30900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.322097123266, Press = -5.32310227718347
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7900.4852   -7900.4852   -7962.5998   -7962.5998     240.3902     240.3902    23405.836    23405.836   -3525.3004   -3525.3004 
   16000   -7894.4729   -7894.4729   -7962.8804   -7962.8804    264.74378    264.74378    23322.241    23322.241    2337.2273    2337.2273 
Loop time of 12.0146 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.191 ns/day, 3.337 hours/ns, 83.232 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    | 11.807     | 11.807     | 11.807     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041227   | 0.041227   | 0.041227   |   0.0 |  0.34
Output  | 6.12e-05   | 6.12e-05   | 6.12e-05   |   0.0 |  0.00
Modify  | 0.14464    | 0.14464    | 0.14464    |   0.0 |  1.20
Other   |            | 0.02208    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5449.00 ave        5449 max        5449 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:      276010.0 ave      276010 max      276010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276010
Ave neighs/atom = 138.00500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.288512672759, Press = -4.17755399480375
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7894.4729   -7894.4729   -7962.8804   -7962.8804    264.74378    264.74378    23322.241    23322.241    2337.2273    2337.2273 
   17000   -7898.0837   -7898.0837   -7961.6733   -7961.6733    246.09858    246.09858     23378.59     23378.59   -1542.1663   -1542.1663 
Loop time of 12.0223 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.187 ns/day, 3.340 hours/ns, 83.179 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    | 11.813     | 11.813     | 11.813     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041114   | 0.041114   | 0.041114   |   0.0 |  0.34
Output  | 9.1957e-05 | 9.1957e-05 | 9.1957e-05 |   0.0 |  0.00
Modify  | 0.14554    | 0.14554    | 0.14554    |   0.0 |  1.21
Other   |            | 0.02238    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5452.00 ave        5452 max        5452 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:      276844.0 ave      276844 max      276844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276844
Ave neighs/atom = 138.42200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.354969741487, Press = -1.75775411172976
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7898.0837   -7898.0837   -7961.6733   -7961.6733    246.09858    246.09858     23378.59     23378.59   -1542.1663   -1542.1663 
   18000   -7895.8294   -7895.8294   -7962.7289   -7962.7289    258.90798    258.90798    23343.805    23343.805    1285.3941    1285.3941 
Loop time of 12.0301 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.182 ns/day, 3.342 hours/ns, 83.125 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.819     | 11.819     | 11.819     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041295   | 0.041295   | 0.041295   |   0.0 |  0.34
Output  | 6.9123e-05 | 6.9123e-05 | 6.9123e-05 |   0.0 |  0.00
Modify  | 0.14711    | 0.14711    | 0.14711    |   0.0 |  1.22
Other   |            | 0.0227     |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5467.00 ave        5467 max        5467 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:      276226.0 ave      276226 max      276226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276226
Ave neighs/atom = 138.11300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.368615994852, Press = -3.36120803094005
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7895.8294   -7895.8294   -7962.7289   -7962.7289    258.90798    258.90798    23343.805    23343.805    1285.3941    1285.3941 
   19000   -7898.5054   -7898.5054    -7965.157    -7965.157     257.9487     257.9487    23357.303    23357.303    201.21837    201.21837 
Loop time of 12.1602 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.105 ns/day, 3.378 hours/ns, 82.236 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    | 11.941     | 11.941     | 11.941     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042326   | 0.042326   | 0.042326   |   0.0 |  0.35
Output  | 5.7976e-05 | 5.7976e-05 | 5.7976e-05 |   0.0 |  0.00
Modify  | 0.1525     | 0.1525     | 0.1525     |   0.0 |  1.25
Other   |            | 0.0244     |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 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:      276574.0 ave      276574 max      276574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276574
Ave neighs/atom = 138.28700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.329115137293, Press = 2.29928576919378
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7898.5054   -7898.5054    -7965.157    -7965.157     257.9487     257.9487    23357.303    23357.303    201.21837    201.21837 
   20000   -7895.9974   -7895.9974     -7961.44     -7961.44    253.26986    253.26986    23384.765    23384.765   -1762.0717   -1762.0717 
Loop time of 12.0695 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.159 ns/day, 3.353 hours/ns, 82.854 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    | 11.856     | 11.856     | 11.856     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04187    | 0.04187    | 0.04187    |   0.0 |  0.35
Output  | 6.1915e-05 | 6.1915e-05 | 6.1915e-05 |   0.0 |  0.00
Modify  | 0.14861    | 0.14861    | 0.14861    |   0.0 |  1.23
Other   |            | 0.02273    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5456.00 ave        5456 max        5456 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:      276152.0 ave      276152 max      276152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276152
Ave neighs/atom = 138.07600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.318583090206, Press = -7.58714080778222
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7895.9974   -7895.9974     -7961.44     -7961.44    253.26986    253.26986    23384.765    23384.765   -1762.0717   -1762.0717 
   21000   -7897.6515   -7897.6515   -7962.4262   -7962.4262    250.68488    250.68488    23337.472    23337.472     1740.569     1740.569 
Loop time of 12.0295 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.182 ns/day, 3.342 hours/ns, 83.129 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    | 11.82      | 11.82      | 11.82      |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041328   | 0.041328   | 0.041328   |   0.0 |  0.34
Output  | 8.9965e-05 | 8.9965e-05 | 8.9965e-05 |   0.0 |  0.00
Modify  | 0.14602    | 0.14602    | 0.14602    |   0.0 |  1.21
Other   |            | 0.02232    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 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:      276212.0 ave      276212 max      276212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276212
Ave neighs/atom = 138.10600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.374639111113, Press = 0.306676155144269
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7897.6515   -7897.6515   -7962.4262   -7962.4262    250.68488    250.68488    23337.472    23337.472     1740.569     1740.569 
   22000   -7898.0708   -7898.0708   -7962.1091   -7962.1091    247.83482    247.83482    23389.111    23389.111   -2158.8011   -2158.8011 
Loop time of 12.0012 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.199 ns/day, 3.334 hours/ns, 83.325 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    | 11.793     | 11.793     | 11.793     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041231   | 0.041231   | 0.041231   |   0.0 |  0.34
Output  | 6.2911e-05 | 6.2911e-05 | 6.2911e-05 |   0.0 |  0.00
Modify  | 0.14455    | 0.14455    | 0.14455    |   0.0 |  1.20
Other   |            | 0.02202    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5465.00 ave        5465 max        5465 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:      276542.0 ave      276542 max      276542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276542
Ave neighs/atom = 138.27100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.355030395411, Press = -4.6418508585485
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7898.0708   -7898.0708   -7962.1091   -7962.1091    247.83482    247.83482    23389.111    23389.111   -2158.8011   -2158.8011 
   23000   -7894.8294   -7894.8294   -7960.4243   -7960.4243    253.85917    253.85917    23339.258    23339.258    1656.5114    1656.5114 
Loop time of 12.0294 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.182 ns/day, 3.342 hours/ns, 83.129 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    | 11.82      | 11.82      | 11.82      |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041389   | 0.041389   | 0.041389   |   0.0 |  0.34
Output  | 6.2091e-05 | 6.2091e-05 | 6.2091e-05 |   0.0 |  0.00
Modify  | 0.14548    | 0.14548    | 0.14548    |   0.0 |  1.21
Other   |            | 0.02224    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5453.00 ave        5453 max        5453 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:      276062.0 ave      276062 max      276062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276062
Ave neighs/atom = 138.03100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.322766476065, Press = 0.00233853470602924
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7894.8294   -7894.8294   -7960.4243   -7960.4243    253.85917    253.85917    23339.258    23339.258    1656.5114    1656.5114 
   24000   -7899.7162   -7899.7162   -7963.9992   -7963.9992    248.78186    248.78186    23377.901    23377.901   -1359.6462   -1359.6462 
Loop time of 11.9947 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.203 ns/day, 3.332 hours/ns, 83.370 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    | 11.785     | 11.785     | 11.785     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041192   | 0.041192   | 0.041192   |   0.0 |  0.34
Output  | 6.1253e-05 | 6.1253e-05 | 6.1253e-05 |   0.0 |  0.00
Modify  | 0.14541    | 0.14541    | 0.14541    |   0.0 |  1.21
Other   |            | 0.02254    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 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:      276712.0 ave      276712 max      276712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276712
Ave neighs/atom = 138.35600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.304085131449, Press = -0.824917524776921
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7899.7162   -7899.7162   -7963.9992   -7963.9992    248.78186    248.78186    23377.901    23377.901   -1359.6462   -1359.6462 
   25000   -7896.0061   -7896.0061   -7963.5969   -7963.5969    261.58329    261.58329    23354.173    23354.173     434.9397     434.9397 
Loop time of 12.0208 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.188 ns/day, 3.339 hours/ns, 83.189 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    | 11.812     | 11.812     | 11.812     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041128   | 0.041128   | 0.041128   |   0.0 |  0.34
Output  | 6.6243e-05 | 6.6243e-05 | 6.6243e-05 |   0.0 |  0.00
Modify  | 0.14589    | 0.14589    | 0.14589    |   0.0 |  1.21
Other   |            | 0.02213    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5465.00 ave        5465 max        5465 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:      276066.0 ave      276066 max      276066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276066
Ave neighs/atom = 138.03300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.27367256978, Press = -2.90247161252413
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -7896.0061   -7896.0061   -7963.5969   -7963.5969    261.58329    261.58329    23354.173    23354.173     434.9397     434.9397 
   26000   -7897.9998   -7897.9998    -7963.024    -7963.024     251.6501     251.6501    23351.529    23351.529    582.72448    582.72448 
Loop time of 11.9957 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.203 ns/day, 3.332 hours/ns, 83.363 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    | 11.787     | 11.787     | 11.787     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041214   | 0.041214   | 0.041214   |   0.0 |  0.34
Output  | 8.9706e-05 | 8.9706e-05 | 8.9706e-05 |   0.0 |  0.00
Modify  | 0.14534    | 0.14534    | 0.14534    |   0.0 |  1.21
Other   |            | 0.02203    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 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:      276368.0 ave      276368 max      276368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276368
Ave neighs/atom = 138.18400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.303229029415, Press = -0.290047276831413
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -7897.9998   -7897.9998    -7963.024    -7963.024     251.6501     251.6501    23351.529    23351.529    582.72448    582.72448 
   27000   -7897.7407   -7897.7407   -7962.7082   -7962.7082    251.43098    251.43098    23376.103    23376.103   -1107.3489   -1107.3489 
Loop time of 11.9996 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.200 ns/day, 3.333 hours/ns, 83.336 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    | 11.79      | 11.79      | 11.79      |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041311   | 0.041311   | 0.041311   |   0.0 |  0.34
Output  | 9.6422e-05 | 9.6422e-05 | 9.6422e-05 |   0.0 |  0.00
Modify  | 0.14568    | 0.14568    | 0.14568    |   0.0 |  1.21
Other   |            | 0.02241    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 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:      276404.0 ave      276404 max      276404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276404
Ave neighs/atom = 138.20200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.428203539462, Press = -2.00795409691063
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -7897.7407   -7897.7407   -7962.7082   -7962.7082    251.43098    251.43098    23376.103    23376.103   -1107.3489   -1107.3489 
   28000   -7897.6027   -7897.6027   -7962.9864   -7962.9864    253.04189    253.04189    23343.362    23343.362    1340.4957    1340.4957 
Loop time of 11.9959 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.202 ns/day, 3.332 hours/ns, 83.362 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.786     | 11.786     | 11.786     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041268   | 0.041268   | 0.041268   |   0.0 |  0.34
Output  | 9.34e-05   | 9.34e-05   | 9.34e-05   |   0.0 |  0.00
Modify  | 0.1463     | 0.1463     | 0.1463     |   0.0 |  1.22
Other   |            | 0.02221    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 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:      276156.0 ave      276156 max      276156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276156
Ave neighs/atom = 138.07800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.534518463742, Press = 0.0585593916967691
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -7897.6027   -7897.6027   -7962.9864   -7962.9864    253.04189    253.04189    23343.362    23343.362    1340.4957    1340.4957 
   29000   -7897.6848   -7897.6848   -7962.5024   -7962.5024    250.85079    250.85079    23377.898    23377.898   -1142.8767   -1142.8767 
Loop time of 12.089 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.147 ns/day, 3.358 hours/ns, 82.720 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.875     | 11.875     | 11.875     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042007   | 0.042007   | 0.042007   |   0.0 |  0.35
Output  | 0.00010218 | 0.00010218 | 0.00010218 |   0.0 |  0.00
Modify  | 0.14891    | 0.14891    | 0.14891    |   0.0 |  1.23
Other   |            | 0.02269    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5463.00 ave        5463 max        5463 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:      276550.0 ave      276550 max      276550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276550
Ave neighs/atom = 138.27500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.615595927393, Press = -2.04699136893691
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -7897.6848   -7897.6848   -7962.5024   -7962.5024    250.85079    250.85079    23377.898    23377.898   -1142.8767   -1142.8767 
   30000   -7894.4237   -7894.4237   -7961.4872   -7961.4872    259.54281    259.54281    23306.112    23306.112    4054.8218    4054.8218 
Loop time of 12.1001 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.140 ns/day, 3.361 hours/ns, 82.644 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    | 11.886     | 11.886     | 11.886     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041903   | 0.041903   | 0.041903   |   0.0 |  0.35
Output  | 5.9944e-05 | 5.9944e-05 | 5.9944e-05 |   0.0 |  0.00
Modify  | 0.14884    | 0.14884    | 0.14884    |   0.0 |  1.23
Other   |            | 0.02284    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5464.00 ave        5464 max        5464 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:      276254.0 ave      276254 max      276254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276254
Ave neighs/atom = 138.12700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.641893420577, Press = -1.22422609716585
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -7894.4237   -7894.4237   -7961.4872   -7961.4872    259.54281    259.54281    23306.112    23306.112    4054.8218    4054.8218 
   31000   -7897.0653   -7897.0653   -7961.0486   -7961.0486    247.62188    247.62188    23401.417    23401.417   -2701.7897   -2701.7897 
Loop time of 12.0552 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.167 ns/day, 3.349 hours/ns, 82.951 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    | 11.845     | 11.845     | 11.845     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041256   | 0.041256   | 0.041256   |   0.0 |  0.34
Output  | 9.3474e-05 | 9.3474e-05 | 9.3474e-05 |   0.0 |  0.00
Modify  | 0.14642    | 0.14642    | 0.14642    |   0.0 |  1.21
Other   |            | 0.02227    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 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:      277312.0 ave      277312 max      277312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277312
Ave neighs/atom = 138.65600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.651453818488, Press = 0.596049588583223
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -7897.0653   -7897.0653   -7961.0486   -7961.0486    247.62188    247.62188    23401.417    23401.417   -2701.7897   -2701.7897 
   32000   -7894.4722   -7894.4722    -7961.406    -7961.406    259.04076    259.04076    23349.127    23349.127    1119.5675    1119.5675 
Loop time of 11.9816 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.211 ns/day, 3.328 hours/ns, 83.461 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    | 11.772     | 11.772     | 11.772     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041194   | 0.041194   | 0.041194   |   0.0 |  0.34
Output  | 6.2109e-05 | 6.2109e-05 | 6.2109e-05 |   0.0 |  0.00
Modify  | 0.1457     | 0.1457     | 0.1457     |   0.0 |  1.22
Other   |            | 0.02231    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5450.00 ave        5450 max        5450 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:      276012.0 ave      276012 max      276012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276012
Ave neighs/atom = 138.00600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.70212069025, Press = -3.0080653370397
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -7894.4722   -7894.4722    -7961.406    -7961.406    259.04076    259.04076    23349.127    23349.127    1119.5675    1119.5675 
   33000     -7897.39     -7897.39   -7963.8554   -7963.8554    257.22786    257.22786    23359.953    23359.953   -26.239856   -26.239856 
Loop time of 11.9513 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.229 ns/day, 3.320 hours/ns, 83.673 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    | 11.743     | 11.743     | 11.743     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04097    | 0.04097    | 0.04097    |   0.0 |  0.34
Output  | 6.4881e-05 | 6.4881e-05 | 6.4881e-05 |   0.0 |  0.00
Modify  | 0.14503    | 0.14503    | 0.14503    |   0.0 |  1.21
Other   |            | 0.02207    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5455.00 ave        5455 max        5455 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:      276604.0 ave      276604 max      276604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276604
Ave neighs/atom = 138.30200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.806113719035, Press = 0.733200854137292
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000     -7897.39     -7897.39   -7963.8554   -7963.8554    257.22786    257.22786    23359.953    23359.953   -26.239856   -26.239856 
   34000   -7894.2386   -7894.2386   -7959.6848   -7959.6848    253.28333    253.28333    23364.595    23364.595    136.97598    136.97598 
Loop time of 11.9702 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.218 ns/day, 3.325 hours/ns, 83.541 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    | 11.763     | 11.763     | 11.763     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040992   | 0.040992   | 0.040992   |   0.0 |  0.34
Output  | 6.8423e-05 | 6.8423e-05 | 6.8423e-05 |   0.0 |  0.00
Modify  | 0.14445    | 0.14445    | 0.14445    |   0.0 |  1.21
Other   |            | 0.02197    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5461.00 ave        5461 max        5461 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:      276442.0 ave      276442 max      276442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276442
Ave neighs/atom = 138.22100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.861105074316, Press = -1.88873791494867
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -7894.2386   -7894.2386   -7959.6848   -7959.6848    253.28333    253.28333    23364.595    23364.595    136.97598    136.97598 
   35000   -7897.9084   -7897.9084   -7961.4575   -7961.4575    245.94157    245.94157    23347.347    23347.347    857.76685    857.76685 
Loop time of 11.9775 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.214 ns/day, 3.327 hours/ns, 83.490 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    | 11.77      | 11.77      | 11.77      |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040776   | 0.040776   | 0.040776   |   0.0 |  0.34
Output  | 9.464e-05  | 9.464e-05  | 9.464e-05  |   0.0 |  0.00
Modify  | 0.14452    | 0.14452    | 0.14452    |   0.0 |  1.21
Other   |            | 0.02198    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5455.00 ave        5455 max        5455 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:      276528.0 ave      276528 max      276528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276528
Ave neighs/atom = 138.26400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.879135059709, Press = 0.915707927057969
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -7897.9084   -7897.9084   -7961.4575   -7961.4575    245.94157    245.94157    23347.347    23347.347    857.76685    857.76685 
   36000   -7896.0208   -7896.0208   -7962.8527   -7962.8527    258.64642    258.64642    23373.374    23373.374   -861.35572   -861.35572 
Loop time of 12.0135 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.192 ns/day, 3.337 hours/ns, 83.240 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    | 11.803     | 11.803     | 11.803     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041235   | 0.041235   | 0.041235   |   0.0 |  0.34
Output  | 6.5082e-05 | 6.5082e-05 | 6.5082e-05 |   0.0 |  0.00
Modify  | 0.14673    | 0.14673    | 0.14673    |   0.0 |  1.22
Other   |            | 0.02257    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5451.00 ave        5451 max        5451 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:      276652.0 ave      276652 max      276652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276652
Ave neighs/atom = 138.32600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.902681860296, Press = -1.87703636020617
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -7896.0208   -7896.0208   -7962.8527   -7962.8527    258.64642    258.64642    23373.374    23373.374   -861.35572   -861.35572 
   37000   -7896.1004   -7896.1004   -7960.6953   -7960.6953    249.98926    249.98926    23354.264    23354.264    715.38759    715.38759 
Loop time of 12.0233 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.186 ns/day, 3.340 hours/ns, 83.172 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    | 11.813     | 11.813     | 11.813     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041367   | 0.041367   | 0.041367   |   0.0 |  0.34
Output  | 6.1547e-05 | 6.1547e-05 | 6.1547e-05 |   0.0 |  0.00
Modify  | 0.14616    | 0.14616    | 0.14616    |   0.0 |  1.22
Other   |            | 0.02248    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5465.00 ave        5465 max        5465 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:      276134.0 ave      276134 max      276134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276134
Ave neighs/atom = 138.06700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.900560573972, Press = -0.367685019705047
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -7896.1004   -7896.1004   -7960.6953   -7960.6953    249.98926    249.98926    23354.264    23354.264    715.38759    715.38759 
   38000    -7897.185    -7897.185   -7962.6609   -7962.6609    253.39862    253.39862    23370.044    23370.044   -677.80288   -677.80288 
Loop time of 12.0423 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.175 ns/day, 3.345 hours/ns, 83.040 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    | 11.833     | 11.833     | 11.833     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041326   | 0.041326   | 0.041326   |   0.0 |  0.34
Output  | 6.1593e-05 | 6.1593e-05 | 6.1593e-05 |   0.0 |  0.00
Modify  | 0.14591    | 0.14591    | 0.14591    |   0.0 |  1.21
Other   |            | 0.02215    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5462.00 ave        5462 max        5462 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:      276518.0 ave      276518 max      276518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276518
Ave neighs/atom = 138.25900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.972592817274, Press = -0.984431345539997
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000    -7897.185    -7897.185   -7962.6609   -7962.6609    253.39862    253.39862    23370.044    23370.044   -677.80288   -677.80288 
   39000   -7896.2031   -7896.2031   -7962.5613   -7962.5613    256.81332    256.81332    23343.942    23343.942    1096.1339    1096.1339 
Loop time of 12.0284 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.183 ns/day, 3.341 hours/ns, 83.137 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    | 11.818     | 11.818     | 11.818     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041281   | 0.041281   | 0.041281   |   0.0 |  0.34
Output  | 6.2549e-05 | 6.2549e-05 | 6.2549e-05 |   0.0 |  0.00
Modify  | 0.14673    | 0.14673    | 0.14673    |   0.0 |  1.22
Other   |            | 0.02247    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5465.00 ave        5465 max        5465 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:      276328.0 ave      276328 max      276328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276328
Ave neighs/atom = 138.16400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.978885473544, Press = -1.2659921176135
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -7896.2031   -7896.2031   -7962.5613   -7962.5613    256.81332    256.81332    23343.942    23343.942    1096.1339    1096.1339 
   40000   -7896.0906   -7896.0906   -7963.7365   -7963.7365    261.79649    261.79649    23371.449    23371.449   -847.99104   -847.99104 
Loop time of 12.0398 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.176 ns/day, 3.344 hours/ns, 83.058 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    | 11.828     | 11.828     | 11.828     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041454   | 0.041454   | 0.041454   |   0.0 |  0.34
Output  | 9.1594e-05 | 9.1594e-05 | 9.1594e-05 |   0.0 |  0.00
Modify  | 0.14807    | 0.14807    | 0.14807    |   0.0 |  1.23
Other   |            | 0.02263    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 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:      276530.0 ave      276530 max      276530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276530
Ave neighs/atom = 138.26500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.97736905908, Press = 0.940749172568715
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -7896.0906   -7896.0906   -7963.7365   -7963.7365    261.79649    261.79649    23371.449    23371.449   -847.99104   -847.99104 
   41000   -7894.9113   -7894.9113   -7960.2378   -7960.2378    252.82043    252.82043    23372.305    23372.305   -675.83629   -675.83629 
Loop time of 11.9964 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.202 ns/day, 3.332 hours/ns, 83.359 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    | 11.787     | 11.787     | 11.787     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041139   | 0.041139   | 0.041139   |   0.0 |  0.34
Output  | 6.269e-05  | 6.269e-05  | 6.269e-05  |   0.0 |  0.00
Modify  | 0.14571    | 0.14571    | 0.14571    |   0.0 |  1.21
Other   |            | 0.02222    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5467.00 ave        5467 max        5467 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:      276252.0 ave      276252 max      276252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276252
Ave neighs/atom = 138.12600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.942074750569, Press = -2.72315723783079
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -7894.9113   -7894.9113   -7960.2378   -7960.2378    252.82043    252.82043    23372.305    23372.305   -675.83629   -675.83629 
   42000   -7897.7205   -7897.7205   -7962.9891   -7962.9891    252.59643    252.59643     23341.89     23341.89    1164.0514    1164.0514 
Loop time of 11.9666 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.220 ns/day, 3.324 hours/ns, 83.566 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    | 11.759     | 11.759     | 11.759     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040966   | 0.040966   | 0.040966   |   0.0 |  0.34
Output  | 6.3473e-05 | 6.3473e-05 | 6.3473e-05 |   0.0 |  0.00
Modify  | 0.14475    | 0.14475    | 0.14475    |   0.0 |  1.21
Other   |            | 0.02197    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5458.00 ave        5458 max        5458 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:      276324.0 ave      276324 max      276324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276324
Ave neighs/atom = 138.16200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.007882673466, Press = -0.253754182182468
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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.196 | 4.196 | 4.196 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -7897.7205   -7897.7205   -7962.9891   -7962.9891    252.59643    252.59643     23341.89     23341.89    1164.0514    1164.0514 
   43000    -7894.779    -7894.779   -7959.5783   -7959.5783    250.78008    250.78008    23372.588    23372.588   -360.75805   -360.75805 
Loop time of 12.0442 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.174 ns/day, 3.346 hours/ns, 83.027 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    | 11.829     | 11.829     | 11.829     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041807   | 0.041807   | 0.041807   |   0.0 |  0.35
Output  | 6.2894e-05 | 6.2894e-05 | 6.2894e-05 |   0.0 |  0.00
Modify  | 0.14989    | 0.14989    | 0.14989    |   0.0 |  1.24
Other   |            | 0.02379    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5460.00 ave        5460 max        5460 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:      276524.0 ave      276524 max      276524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276524
Ave neighs/atom = 138.26200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
23360.4350622063

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0