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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.165199816226959*${_u_distance}
variable latticeconst_converted equal 3.165199816226959*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16519981622696
Lattice spacing in x,y,z = 3.1651998 3.1651998 3.1651998
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 (31.651998 31.651998 31.651998)
  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 (31.651998 31.651998 31.651998)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

kim_interactions W

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

kim interactions W
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_ChenFangLiu_2019_WTa__MO_645806019892_000
pair_coeff * * W
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31710.5223164227    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5223164227/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5223164227/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5223164227/(1*1*${_u_distance})
variable      V0_metal equal 31710.5223164227/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31710.5223164227*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31710.5223164227 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_645806019892_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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17713.916   -17713.916   -17799.999   -17799.999       333.15       333.15    31710.522    31710.522    2899.6723    2899.6723 
    1000   -17629.084   -17629.084   -17712.969   -17712.969    324.64338    324.64338    31919.236    31919.236    934.52166    934.52166 
Loop time of 24.5043 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.526 ns/day, 6.807 hours/ns, 40.809 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    | 24         | 24         | 24         |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085152   | 0.085152   | 0.085152   |   0.0 |  0.35
Output  | 0.00037348 | 0.00037348 | 0.00037348 |   0.0 |  0.00
Modify  | 0.35406    | 0.35406    | 0.35406    |   0.0 |  1.44
Other   |            | 0.06467    |            |       |  0.26

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17629.084   -17629.084   -17712.969   -17712.969    324.64338    324.64338    31919.236    31919.236    934.52166    934.52166 
    2000   -17626.314   -17626.314   -17713.218   -17713.218    336.32817    336.32817     31949.36     31949.36   -2783.0951   -2783.0951 
Loop time of 23.7153 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.643 ns/day, 6.588 hours/ns, 42.167 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    | 23.277     | 23.277     | 23.277     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075461   | 0.075461   | 0.075461   |   0.0 |  0.32
Output  | 0.00018829 | 0.00018829 | 0.00018829 |   0.0 |  0.00
Modify  | 0.31291    | 0.31291    | 0.31291    |   0.0 |  1.32
Other   |            | 0.0494     |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224204.0 ave      224204 max      224204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224204
Ave neighs/atom = 112.10200
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17626.314   -17626.314   -17713.218   -17713.218    336.32817    336.32817     31949.36     31949.36   -2783.0951   -2783.0951 
    3000   -17631.415   -17631.415   -17714.345   -17714.345    320.94862    320.94862    31884.848    31884.848    3184.5193    3184.5193 
Loop time of 19.955 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.330 ns/day, 5.543 hours/ns, 50.113 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    | 19.554     | 19.554     | 19.554     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070356   | 0.070356   | 0.070356   |   0.0 |  0.35
Output  | 0.00021816 | 0.00021816 | 0.00021816 |   0.0 |  0.00
Modify  | 0.27855    | 0.27855    | 0.27855    |   0.0 |  1.40
Other   |            | 0.05192    |            |       |  0.26

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224194.0 ave      224194 max      224194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224194
Ave neighs/atom = 112.09700
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17631.415   -17631.415   -17714.345   -17714.345    320.94862    320.94862    31884.848    31884.848    3184.5193    3184.5193 
    4000   -17626.308   -17626.308   -17713.767   -17713.767    338.47893    338.47893    31905.063    31905.063    1974.5116    1974.5116 
Loop time of 11.1545 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.746 ns/day, 3.098 hours/ns, 89.650 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    | 10.958     | 10.958     | 10.958     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033662   | 0.033662   | 0.033662   |   0.0 |  0.30
Output  | 0.00023688 | 0.00023688 | 0.00023688 |   0.0 |  0.00
Modify  | 0.1418     | 0.1418     | 0.1418     |   0.0 |  1.27
Other   |            | 0.02094    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224294.0 ave      224294 max      224294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224294
Ave neighs/atom = 112.14700
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17626.308   -17626.308   -17713.767   -17713.767    338.47893    338.47893    31905.063    31905.063    1974.5116    1974.5116 
    5000   -17630.903   -17630.903   -17712.972   -17712.972    317.61806    317.61806    31932.117    31932.117   -1068.6081   -1068.6081 
Loop time of 11.2223 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.699 ns/day, 3.117 hours/ns, 89.109 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    | 11.021     | 11.021     | 11.021     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034174   | 0.034174   | 0.034174   |   0.0 |  0.30
Output  | 9.1452e-05 | 9.1452e-05 | 9.1452e-05 |   0.0 |  0.00
Modify  | 0.14444    | 0.14444    | 0.14444    |   0.0 |  1.29
Other   |            | 0.02226    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224266.0 ave      224266 max      224266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224266
Ave neighs/atom = 112.13300
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 = 329.79545171224, Press = 586.414781240307
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17630.903   -17630.903   -17712.972   -17712.972    317.61806    317.61806    31932.117    31932.117   -1068.6081   -1068.6081 
    6000   -17627.742   -17627.742   -17714.083   -17714.083    334.14969    334.14969    31901.056    31901.056    1267.4896    1267.4896 
Loop time of 11.2841 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.657 ns/day, 3.134 hours/ns, 88.620 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    | 11.073     | 11.073     | 11.073     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03448    | 0.03448    | 0.03448    |   0.0 |  0.31
Output  | 8.822e-05  | 8.822e-05  | 8.822e-05  |   0.0 |  0.00
Modify  | 0.15189    | 0.15189    | 0.15189    |   0.0 |  1.35
Other   |            | 0.02438    |            |       |  0.22

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224230.0 ave      224230 max      224230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224230
Ave neighs/atom = 112.11500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.406744467626, Press = 25.0743591942377
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17627.742   -17627.742   -17714.083   -17714.083    334.14969    334.14969    31901.056    31901.056    1267.4896    1267.4896 
    7000   -17630.799   -17630.799   -17716.047   -17716.047    329.91957    329.91957    31934.256    31934.256   -1501.1996   -1501.1996 
Loop time of 11.1619 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.741 ns/day, 3.101 hours/ns, 89.590 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    | 10.957     | 10.957     | 10.957     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033876   | 0.033876   | 0.033876   |   0.0 |  0.30
Output  | 5.9665e-05 | 5.9665e-05 | 5.9665e-05 |   0.0 |  0.00
Modify  | 0.14835    | 0.14835    | 0.14835    |   0.0 |  1.33
Other   |            | 0.02258    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224264.0 ave      224264 max      224264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224264
Ave neighs/atom = 112.13200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.36782332373, Press = -1.99503040055357
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17630.799   -17630.799   -17716.047   -17716.047    329.91957    329.91957    31934.256    31934.256   -1501.1996   -1501.1996 
    8000   -17628.476   -17628.476   -17713.359   -17713.359    328.50659    328.50659    31929.068    31929.068   -727.94298   -727.94298 
Loop time of 11.0693 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.805 ns/day, 3.075 hours/ns, 90.340 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    | 10.87      | 10.87      | 10.87      |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033158   | 0.033158   | 0.033158   |   0.0 |  0.30
Output  | 8.7416e-05 | 8.7416e-05 | 8.7416e-05 |   0.0 |  0.00
Modify  | 0.14548    | 0.14548    | 0.14548    |   0.0 |  1.31
Other   |            | 0.02062    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224200.0 ave      224200 max      224200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224200
Ave neighs/atom = 112.10000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.382856936456, Press = 16.765119802021
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17628.476   -17628.476   -17713.359   -17713.359    328.50659    328.50659    31929.068    31929.068   -727.94298   -727.94298 
    9000   -17631.665   -17631.665   -17715.691   -17715.691    325.18927    325.18927    31930.233    31930.233   -1264.0916   -1264.0916 
Loop time of 11.0519 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.818 ns/day, 3.070 hours/ns, 90.483 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    | 10.854     | 10.854     | 10.854     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033053   | 0.033053   | 0.033053   |   0.0 |  0.30
Output  | 6.2348e-05 | 6.2348e-05 | 6.2348e-05 |   0.0 |  0.00
Modify  | 0.1448     | 0.1448     | 0.1448     |   0.0 |  1.31
Other   |            | 0.02041    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224238.0 ave      224238 max      224238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224238
Ave neighs/atom = 112.11900
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 = 331.717287907856, Press = 1.0411131763754
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17631.665   -17631.665   -17715.691   -17715.691    325.18927    325.18927    31930.233    31930.233   -1264.0916   -1264.0916 
   10000   -17627.927   -17627.927   -17714.149   -17714.149    333.69092    333.69092     31922.61     31922.61   -659.20181   -659.20181 
Loop time of 11.0645 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.809 ns/day, 3.073 hours/ns, 90.379 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    | 10.864     | 10.864     | 10.864     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033345   | 0.033345   | 0.033345   |   0.0 |  0.30
Output  | 8.8878e-05 | 8.8878e-05 | 8.8878e-05 |   0.0 |  0.00
Modify  | 0.14602    | 0.14602    | 0.14602    |   0.0 |  1.32
Other   |            | 0.02073    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224222.0 ave      224222 max      224222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224222
Ave neighs/atom = 112.11100
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 = 331.959341451867, Press = 15.9486811396064
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17627.927   -17627.927   -17714.149   -17714.149    333.69092    333.69092     31922.61     31922.61   -659.20181   -659.20181 
   11000   -17631.154   -17631.154   -17714.857   -17714.857    323.93669    323.93669    31916.418    31916.418    82.756663    82.756663 
Loop time of 11.0286 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.834 ns/day, 3.064 hours/ns, 90.673 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    | 10.83      | 10.83      | 10.83      |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033117   | 0.033117   | 0.033117   |   0.0 |  0.30
Output  | 6.0191e-05 | 6.0191e-05 | 6.0191e-05 |   0.0 |  0.00
Modify  | 0.14502    | 0.14502    | 0.14502    |   0.0 |  1.31
Other   |            | 0.02056    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224282.0 ave      224282 max      224282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224282
Ave neighs/atom = 112.14100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.023867267506, Press = 20.2071573814873
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17631.154   -17631.154   -17714.857   -17714.857    323.93669    323.93669    31916.418    31916.418    82.756663    82.756663 
   12000   -17625.945   -17625.945   -17715.728   -17715.728    347.46924    347.46924    31910.407    31910.407    550.23919    550.23919 
Loop time of 11.0376 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.828 ns/day, 3.066 hours/ns, 90.599 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.84      | 10.84      | 10.84      |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032997   | 0.032997   | 0.032997   |   0.0 |  0.30
Output  | 6.1175e-05 | 6.1175e-05 | 6.1175e-05 |   0.0 |  0.00
Modify  | 0.14475    | 0.14475    | 0.14475    |   0.0 |  1.31
Other   |            | 0.02026    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224244.0 ave      224244 max      224244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224244
Ave neighs/atom = 112.12200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.144919638512, Press = -0.0580046280697941
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17625.945   -17625.945   -17715.728   -17715.728    347.46924    347.46924    31910.407    31910.407    550.23919    550.23919 
   13000   -17628.575   -17628.575    -17714.87    -17714.87    333.97184    333.97184    31938.766    31938.766    -1788.764    -1788.764 
Loop time of 14.1677 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.098 ns/day, 3.935 hours/ns, 70.583 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.905     | 13.905     | 13.905     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044041   | 0.044041   | 0.044041   |   0.0 |  0.31
Output  | 6.6355e-05 | 6.6355e-05 | 6.6355e-05 |   0.0 |  0.00
Modify  | 0.19067    | 0.19067    | 0.19067    |   0.0 |  1.35
Other   |            | 0.02784    |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224212.0 ave      224212 max      224212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224212
Ave neighs/atom = 112.10600
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 = 332.169946173634, Press = -5.34920432252049
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17628.575   -17628.575    -17714.87    -17714.87    333.97184    333.97184    31938.766    31938.766    -1788.764    -1788.764 
   14000   -17625.738   -17625.738   -17712.548   -17712.548    335.96366    335.96366    31936.501    31936.501   -578.44833   -578.44833 
Loop time of 11.0288 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.834 ns/day, 3.064 hours/ns, 90.671 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    | 10.831     | 10.831     | 10.831     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03322    | 0.03322    | 0.03322    |   0.0 |  0.30
Output  | 8.8284e-05 | 8.8284e-05 | 8.8284e-05 |   0.0 |  0.00
Modify  | 0.14481    | 0.14481    | 0.14481    |   0.0 |  1.31
Other   |            | 0.01993    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224220.0 ave      224220 max      224220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224220
Ave neighs/atom = 112.11000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.532026620504, Press = 2.77720012132047
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17625.738   -17625.738   -17712.548   -17712.548    335.96366    335.96366    31936.501    31936.501   -578.44833   -578.44833 
   15000   -17628.412   -17628.412   -17716.328   -17716.328    340.24472    340.24472     31923.91     31923.91   -847.28233   -847.28233 
Loop time of 11.071 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.804 ns/day, 3.075 hours/ns, 90.326 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.872     | 10.872     | 10.872     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033136   | 0.033136   | 0.033136   |   0.0 |  0.30
Output  | 6.8383e-05 | 6.8383e-05 | 6.8383e-05 |   0.0 |  0.00
Modify  | 0.14514    | 0.14514    | 0.14514    |   0.0 |  1.31
Other   |            | 0.02026    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224204.0 ave      224204 max      224204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224204
Ave neighs/atom = 112.10200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.595285268862, Press = 0.707830270875624
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17628.412   -17628.412   -17716.328   -17716.328    340.24472    340.24472     31923.91     31923.91   -847.28233   -847.28233 
   16000   -17629.216   -17629.216   -17715.165   -17715.165    332.63173    332.63173    31885.096    31885.096    3094.7259    3094.7259 
Loop time of 11.0745 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.802 ns/day, 3.076 hours/ns, 90.298 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    | 10.876     | 10.876     | 10.876     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033303   | 0.033303   | 0.033303   |   0.0 |  0.30
Output  | 6.0247e-05 | 6.0247e-05 | 6.0247e-05 |   0.0 |  0.00
Modify  | 0.14504    | 0.14504    | 0.14504    |   0.0 |  1.31
Other   |            | 0.02023    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224192.0 ave      224192 max      224192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224192
Ave neighs/atom = 112.09600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.857905742257, Press = -0.095623136071713
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17629.216   -17629.216   -17715.165   -17715.165    332.63173    332.63173    31885.096    31885.096    3094.7259    3094.7259 
   17000   -17626.889   -17626.889   -17713.967   -17713.967    337.00031    337.00031    31908.161    31908.161    1204.5914    1204.5914 
Loop time of 11.0289 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.834 ns/day, 3.064 hours/ns, 90.671 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    | 10.831     | 10.831     | 10.831     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033206   | 0.033206   | 0.033206   |   0.0 |  0.30
Output  | 6.3549e-05 | 6.3549e-05 | 6.3549e-05 |   0.0 |  0.00
Modify  | 0.14481    | 0.14481    | 0.14481    |   0.0 |  1.31
Other   |            | 0.01994    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224260.0 ave      224260 max      224260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224260
Ave neighs/atom = 112.13000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.722921879255, Press = -2.42770717541383
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17626.889   -17626.889   -17713.967   -17713.967    337.00031    337.00031    31908.161    31908.161    1204.5914    1204.5914 
   18000   -17631.405   -17631.405   -17715.917   -17715.917     327.0702     327.0702    31914.472    31914.472    304.53977    304.53977 
Loop time of 11.033 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.831 ns/day, 3.065 hours/ns, 90.637 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    | 10.836     | 10.836     | 10.836     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033092   | 0.033092   | 0.033092   |   0.0 |  0.30
Output  | 6.1079e-05 | 6.1079e-05 | 6.1079e-05 |   0.0 |  0.00
Modify  | 0.14368    | 0.14368    | 0.14368    |   0.0 |  1.30
Other   |            | 0.01991    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224220.0 ave      224220 max      224220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224220
Ave neighs/atom = 112.11000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.583595128893, Press = 3.51695804790242
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17631.405   -17631.405   -17715.917   -17715.917     327.0702     327.0702    31914.472    31914.472    304.53977    304.53977 
   19000   -17627.674   -17627.674   -17714.022   -17714.022     334.1739     334.1739    31916.206    31916.206    831.78548    831.78548 
Loop time of 11.0474 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.821 ns/day, 3.069 hours/ns, 90.519 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    | 10.849     | 10.849     | 10.849     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033093   | 0.033093   | 0.033093   |   0.0 |  0.30
Output  | 8.7159e-05 | 8.7159e-05 | 8.7159e-05 |   0.0 |  0.00
Modify  | 0.14459    | 0.14459    | 0.14459    |   0.0 |  1.31
Other   |            | 0.02027    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224190.0 ave      224190 max      224190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224190
Ave neighs/atom = 112.09500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.628735463663, Press = 8.28928466165966
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17627.674   -17627.674   -17714.022   -17714.022     334.1739     334.1739    31916.206    31916.206    831.78548    831.78548 
   20000   -17630.639   -17630.639   -17715.594   -17715.594    328.78826    328.78826    31904.474    31904.474    1648.8888    1648.8888 
Loop time of 11.034 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.830 ns/day, 3.065 hours/ns, 90.629 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.836     | 10.836     | 10.836     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03322    | 0.03322    | 0.03322    |   0.0 |  0.30
Output  | 7.3492e-05 | 7.3492e-05 | 7.3492e-05 |   0.0 |  0.00
Modify  | 0.14519    | 0.14519    | 0.14519    |   0.0 |  1.32
Other   |            | 0.01986    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224242.0 ave      224242 max      224242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224242
Ave neighs/atom = 112.12100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.639497784081, Press = 2.76241161737091
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17630.639   -17630.639   -17715.594   -17715.594    328.78826    328.78826    31904.474    31904.474    1648.8888    1648.8888 
   21000     -17628.2     -17628.2   -17714.533   -17714.533    334.11962    334.11962    31902.423    31902.423    1849.3533    1849.3533 
Loop time of 11.0494 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.819 ns/day, 3.069 hours/ns, 90.502 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    | 10.852     | 10.852     | 10.852     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032968   | 0.032968   | 0.032968   |   0.0 |  0.30
Output  | 6.2537e-05 | 6.2537e-05 | 6.2537e-05 |   0.0 |  0.00
Modify  | 0.14401    | 0.14401    | 0.14401    |   0.0 |  1.30
Other   |            | 0.01996    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224224.0 ave      224224 max      224224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224224
Ave neighs/atom = 112.11200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.677522752266, Press = 4.7303393421319
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000     -17628.2     -17628.2   -17714.533   -17714.533    334.11962    334.11962    31902.423    31902.423    1849.3533    1849.3533 
   22000   -17626.419   -17626.419   -17714.103   -17714.103    339.34845    339.34845    31911.725    31911.725    1049.8326    1049.8326 
Loop time of 11.0322 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.832 ns/day, 3.064 hours/ns, 90.644 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    | 10.835     | 10.835     | 10.835     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033129   | 0.033129   | 0.033129   |   0.0 |  0.30
Output  | 6.067e-05  | 6.067e-05  | 6.067e-05  |   0.0 |  0.00
Modify  | 0.14414    | 0.14414    | 0.14414    |   0.0 |  1.31
Other   |            | 0.02       |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224252.0 ave      224252 max      224252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224252
Ave neighs/atom = 112.12600
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 = 332.658869956136, Press = 6.07076563362893
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17626.419   -17626.419   -17714.103   -17714.103    339.34845    339.34845    31911.725    31911.725    1049.8326    1049.8326 
   23000   -17629.876   -17629.876   -17716.395   -17716.395     334.8373     334.8373    31907.452    31907.452    737.75119    737.75119 
Loop time of 11.027 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.835 ns/day, 3.063 hours/ns, 90.687 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    | 10.829     | 10.829     | 10.829     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033153   | 0.033153   | 0.033153   |   0.0 |  0.30
Output  | 6.1398e-05 | 6.1398e-05 | 6.1398e-05 |   0.0 |  0.00
Modify  | 0.14479    | 0.14479    | 0.14479    |   0.0 |  1.31
Other   |            | 0.0197     |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224218.0 ave      224218 max      224218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224218
Ave neighs/atom = 112.10900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.766452184591, Press = 2.73491522960828
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17629.876   -17629.876   -17716.395   -17716.395     334.8373     334.8373    31907.452    31907.452    737.75119    737.75119 
   24000   -17625.621   -17625.621   -17713.301   -17713.301    339.33084    339.33084    31948.281    31948.281   -2845.7402   -2845.7402 
Loop time of 11.2626 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.671 ns/day, 3.129 hours/ns, 88.789 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    | 11.056     | 11.056     | 11.056     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034135   | 0.034135   | 0.034135   |   0.0 |  0.30
Output  | 6.2381e-05 | 6.2381e-05 | 6.2381e-05 |   0.0 |  0.00
Modify  | 0.15097    | 0.15097    | 0.15097    |   0.0 |  1.34
Other   |            | 0.02103    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224246.0 ave      224246 max      224246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224246
Ave neighs/atom = 112.12300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.761403512661, Press = 4.70066654376309
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17625.621   -17625.621   -17713.301   -17713.301    339.33084    339.33084    31948.281    31948.281   -2845.7402   -2845.7402 
   25000   -17628.568   -17628.568   -17715.024   -17715.024    334.59265    334.59265    31939.095    31939.095   -2143.8602   -2143.8602 
Loop time of 11.0555 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.815 ns/day, 3.071 hours/ns, 90.453 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    | 10.858     | 10.858     | 10.858     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033098   | 0.033098   | 0.033098   |   0.0 |  0.30
Output  | 6.1677e-05 | 6.1677e-05 | 6.1677e-05 |   0.0 |  0.00
Modify  | 0.14435    | 0.14435    | 0.14435    |   0.0 |  1.31
Other   |            | 0.02025    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224198.0 ave      224198 max      224198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224198
Ave neighs/atom = 112.09900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.810538493848, Press = 4.83232539098404
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17628.568   -17628.568   -17715.024   -17715.024    334.59265    334.59265    31939.095    31939.095   -2143.8602   -2143.8602 
   26000   -17626.199   -17626.199   -17715.612   -17715.612    346.03596    346.03596    31927.943    31927.943   -882.13026   -882.13026 
Loop time of 11.0649 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.808 ns/day, 3.074 hours/ns, 90.376 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    | 10.867     | 10.867     | 10.867     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033055   | 0.033055   | 0.033055   |   0.0 |  0.30
Output  | 6.1588e-05 | 6.1588e-05 | 6.1588e-05 |   0.0 |  0.00
Modify  | 0.14415    | 0.14415    | 0.14415    |   0.0 |  1.30
Other   |            | 0.02023    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224200.0 ave      224200 max      224200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224200
Ave neighs/atom = 112.10000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.84440152269, Press = 3.04410002355121
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17626.199   -17626.199   -17715.612   -17715.612    346.03596    346.03596    31927.943    31927.943   -882.13026   -882.13026 
   27000   -17627.966   -17627.966    -17714.77    -17714.77    335.93995    335.93995    31913.567    31913.567    588.91253    588.91253 
Loop time of 10.9977 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.856 ns/day, 3.055 hours/ns, 90.928 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    | 10.803     | 10.803     | 10.803     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032804   | 0.032804   | 0.032804   |   0.0 |  0.30
Output  | 6.8911e-05 | 6.8911e-05 | 6.8911e-05 |   0.0 |  0.00
Modify  | 0.14247    | 0.14247    | 0.14247    |   0.0 |  1.30
Other   |            | 0.01962    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224224.0 ave      224224 max      224224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224224
Ave neighs/atom = 112.11200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.888942519241, Press = 1.80725554491447
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17627.966   -17627.966    -17714.77    -17714.77    335.93995    335.93995    31913.567    31913.567    588.91253    588.91253 
   28000   -17625.386   -17625.386   -17716.724   -17716.724    353.48894    353.48894    31887.932    31887.932    2587.8623    2587.8623 
Loop time of 10.8237 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.982 ns/day, 3.007 hours/ns, 92.390 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    | 10.633     | 10.633     | 10.633     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032438   | 0.032438   | 0.032438   |   0.0 |  0.30
Output  | 6.5657e-05 | 6.5657e-05 | 6.5657e-05 |   0.0 |  0.00
Modify  | 0.13911    | 0.13911    | 0.13911    |   0.0 |  1.29
Other   |            | 0.01895    |            |       |  0.18

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224206.0 ave      224206 max      224206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224206
Ave neighs/atom = 112.10300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
31920.4940658447

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0