# 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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   -17724.251   -17724.251   -17799.999   -17799.999       293.15       293.15    31710.522    31710.522     2551.533     2551.533 
    1000   -17649.733   -17649.733   -17723.139   -17723.139    284.08864    284.08864    31895.887    31895.887    322.85568    322.85568 
Loop time of 24.8665 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.475 ns/day, 6.907 hours/ns, 40.215 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    | 24.356     | 24.356     | 24.356     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086049   | 0.086049   | 0.086049   |   0.0 |  0.35
Output  | 0.00030678 | 0.00030678 | 0.00030678 |   0.0 |  0.00
Modify  | 0.35881    | 0.35881    | 0.35881    |   0.0 |  1.44
Other   |            | 0.06584    |            |       |  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   -17649.733   -17649.733   -17723.139   -17723.139    284.08864    284.08864    31895.887    31895.887    322.85568    322.85568 
    2000    -17646.94    -17646.94   -17724.345   -17724.345    299.56488    299.56488    31871.372    31871.372     1997.584     1997.584 
Loop time of 13.8205 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.252 ns/day, 3.839 hours/ns, 72.356 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    | 13.563     | 13.563     | 13.563     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043196   | 0.043196   | 0.043196   |   0.0 |  0.31
Output  | 0.00013291 | 0.00013291 | 0.00013291 |   0.0 |  0.00
Modify  | 0.18347    | 0.18347    | 0.18347    |   0.0 |  1.33
Other   |            | 0.03054    |            |       |  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:      224146.0 ave      224146 max      224146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224146
Ave neighs/atom = 112.07300
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    -17646.94    -17646.94   -17724.345   -17724.345    299.56488    299.56488    31871.372    31871.372     1997.584     1997.584 
    3000   -17651.662   -17651.662    -17725.18    -17725.18    284.52389    284.52389    31861.931    31861.931    2638.8329    2638.8329 
Loop time of 11.3043 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.643 ns/day, 3.140 hours/ns, 88.462 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    | 11.104     | 11.104     | 11.104     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033587   | 0.033587   | 0.033587   |   0.0 |  0.30
Output  | 9.4623e-05 | 9.4623e-05 | 9.4623e-05 |   0.0 |  0.00
Modify  | 0.14399    | 0.14399    | 0.14399    |   0.0 |  1.27
Other   |            | 0.02235    |            |       |  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:      224150.0 ave      224150 max      224150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224150
Ave neighs/atom = 112.07500
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   -17651.662   -17651.662    -17725.18    -17725.18    284.52389    284.52389    31861.931    31861.931    2638.8329    2638.8329 
    4000   -17647.114   -17647.114    -17723.41    -17723.41    295.27477    295.27477    31889.894    31889.894    609.51138    609.51138 
Loop time of 11.3463 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.615 ns/day, 3.152 hours/ns, 88.135 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    | 11.147     | 11.147     | 11.147     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033641   | 0.033641   | 0.033641   |   0.0 |  0.30
Output  | 0.00021527 | 0.00021527 | 0.00021527 |   0.0 |  0.00
Modify  | 0.14364    | 0.14364    | 0.14364    |   0.0 |  1.27
Other   |            | 0.02144    |            |       |  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:      224160.0 ave      224160 max      224160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224160
Ave neighs/atom = 112.08000
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   -17647.114   -17647.114    -17723.41    -17723.41    295.27477    295.27477    31889.894    31889.894    609.51138    609.51138 
    5000   -17651.127   -17651.127   -17724.109   -17724.109    282.44918    282.44918    31865.986    31865.986    2261.2191    2261.2191 
Loop time of 11.423 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.564 ns/day, 3.173 hours/ns, 87.543 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    | 11.226     | 11.226     | 11.226     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033411   | 0.033411   | 0.033411   |   0.0 |  0.29
Output  | 6.5384e-05 | 6.5384e-05 | 6.5384e-05 |   0.0 |  0.00
Modify  | 0.14261    | 0.14261    | 0.14261    |   0.0 |  1.25
Other   |            | 0.02088    |            |       |  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:      224172.0 ave      224172 max      224172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224172
Ave neighs/atom = 112.08600
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 = 292.231311672299, Press = 39.2451711864562
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   -17651.127   -17651.127   -17724.109   -17724.109    282.44918    282.44918    31865.986    31865.986    2261.2191    2261.2191 
    6000   -17648.699   -17648.699   -17725.506   -17725.506    297.25056    297.25056    31893.458    31893.458   -611.39618   -611.39618 
Loop time of 11.4401 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.552 ns/day, 3.178 hours/ns, 87.412 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    | 11.239     | 11.239     | 11.239     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033297   | 0.033297   | 0.033297   |   0.0 |  0.29
Output  | 6.5459e-05 | 6.5459e-05 | 6.5459e-05 |   0.0 |  0.00
Modify  | 0.14722    | 0.14722    | 0.14722    |   0.0 |  1.29
Other   |            | 0.02062    |            |       |  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:      224144.0 ave      224144 max      224144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224144
Ave neighs/atom = 112.07200
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 = 291.382021282303, Press = -12.1366940549565
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   -17648.699   -17648.699   -17725.506   -17725.506    297.25056    297.25056    31893.458    31893.458   -611.39618   -611.39618 
    7000   -17650.135   -17650.135   -17726.857   -17726.857    296.92081    296.92081    31889.523    31889.523   -94.498791   -94.498791 
Loop time of 11.5502 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.480 ns/day, 3.208 hours/ns, 86.578 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    | 11.347     | 11.347     | 11.347     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033523   | 0.033523   | 0.033523   |   0.0 |  0.29
Output  | 6.5251e-05 | 6.5251e-05 | 6.5251e-05 |   0.0 |  0.00
Modify  | 0.14859    | 0.14859    | 0.14859    |   0.0 |  1.29
Other   |            | 0.02064    |            |       |  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:      224132.0 ave      224132 max      224132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224132
Ave neighs/atom = 112.06600
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 = 292.774924467685, Press = 8.27353756765477
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   -17650.135   -17650.135   -17726.857   -17726.857    296.92081    296.92081    31889.523    31889.523   -94.498791   -94.498791 
    8000   -17648.588   -17648.588   -17722.074   -17722.074    284.39797    284.39797     31889.54     31889.54    669.33695    669.33695 
Loop time of 11.438 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.554 ns/day, 3.177 hours/ns, 87.427 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    | 11.237     | 11.237     | 11.237     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033337   | 0.033337   | 0.033337   |   0.0 |  0.29
Output  | 9.0634e-05 | 9.0634e-05 | 9.0634e-05 |   0.0 |  0.00
Modify  | 0.14748    | 0.14748    | 0.14748    |   0.0 |  1.29
Other   |            | 0.02032    |            |       |  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:      224118.0 ave      224118 max      224118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224118
Ave neighs/atom = 112.05900
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 = 293.380136778598, Press = 18.374069335895
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   -17648.588   -17648.588   -17722.074   -17722.074    284.39797    284.39797     31889.54     31889.54    669.33695    669.33695 
    9000   -17650.901   -17650.901   -17726.004   -17726.004    290.65521    290.65521    31879.172    31879.172    870.96064    870.96064 
Loop time of 11.3592 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.606 ns/day, 3.155 hours/ns, 88.035 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    | 11.162     | 11.162     | 11.162     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03296    | 0.03296    | 0.03296    |   0.0 |  0.29
Output  | 6.5384e-05 | 6.5384e-05 | 6.5384e-05 |   0.0 |  0.00
Modify  | 0.14438    | 0.14438    | 0.14438    |   0.0 |  1.27
Other   |            | 0.01934    |            |       |  0.17

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:      224236.0 ave      224236 max      224236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224236
Ave neighs/atom = 112.11800
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 = 293.679643953936, Press = -0.376478639994897
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   -17650.901   -17650.901   -17726.004   -17726.004    290.65521    290.65521    31879.172    31879.172    870.96064    870.96064 
   10000   -17647.427   -17647.427   -17723.271   -17723.271    293.52626    293.52626    31888.152    31888.152    771.29006    771.29006 
Loop time of 11.3371 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.621 ns/day, 3.149 hours/ns, 88.206 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.141     | 11.141     | 11.141     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032849   | 0.032849   | 0.032849   |   0.0 |  0.29
Output  | 8.8871e-05 | 8.8871e-05 | 8.8871e-05 |   0.0 |  0.00
Modify  | 0.14397    | 0.14397    | 0.14397    |   0.0 |  1.27
Other   |            | 0.01932    |            |       |  0.17

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:      224176.0 ave      224176 max      224176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224176
Ave neighs/atom = 112.08800
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 = 293.802162461716, Press = 9.90265145870003
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   -17647.427   -17647.427   -17723.271   -17723.271    293.52626    293.52626    31888.152    31888.152    771.29006    771.29006 
   11000   -17650.618   -17650.618   -17725.709   -17725.709    290.61053    290.61053    31907.761    31907.761   -1649.0474   -1649.0474 
Loop time of 11.3469 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.614 ns/day, 3.152 hours/ns, 88.130 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    | 11.147     | 11.147     | 11.147     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033417   | 0.033417   | 0.033417   |   0.0 |  0.29
Output  | 6.1938e-05 | 6.1938e-05 | 6.1938e-05 |   0.0 |  0.00
Modify  | 0.14612    | 0.14612    | 0.14612    |   0.0 |  1.29
Other   |            | 0.02004    |            |       |  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:      224184.0 ave      224184 max      224184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224184
Ave neighs/atom = 112.09200
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 = 293.798780327142, Press = -1.68434779347328
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   -17650.618   -17650.618   -17725.709   -17725.709    290.61053    290.61053    31907.761    31907.761   -1649.0474   -1649.0474 
   12000   -17649.203   -17649.203   -17726.589   -17726.589     299.4902     299.4902    31852.962    31852.962    3450.1591    3450.1591 
Loop time of 11.3327 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.624 ns/day, 3.148 hours/ns, 88.240 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    | 11.137     | 11.137     | 11.137     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032841   | 0.032841   | 0.032841   |   0.0 |  0.29
Output  | 9.7776e-05 | 9.7776e-05 | 9.7776e-05 |   0.0 |  0.00
Modify  | 0.14392    | 0.14392    | 0.14392    |   0.0 |  1.27
Other   |            | 0.01912    |            |       |  0.17

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:      224160.0 ave      224160 max      224160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224160
Ave neighs/atom = 112.08000
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 = 293.825642707876, Press = 2.77954020548034
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   -17649.203   -17649.203   -17726.589   -17726.589     299.4902     299.4902    31852.962    31852.962    3450.1591    3450.1591 
   13000    -17644.29    -17644.29    -17723.49    -17723.49    306.51085    306.51085    31922.013    31922.013   -2335.4575   -2335.4575 
Loop time of 11.3275 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.627 ns/day, 3.147 hours/ns, 88.281 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.132     | 11.132     | 11.132     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03298    | 0.03298    | 0.03298    |   0.0 |  0.29
Output  | 6.6349e-05 | 6.6349e-05 | 6.6349e-05 |   0.0 |  0.00
Modify  | 0.14349    | 0.14349    | 0.14349    |   0.0 |  1.27
Other   |            | 0.01913    |            |       |  0.17

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:      224170.0 ave      224170 max      224170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224170
Ave neighs/atom = 112.08500
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 = 293.907828168758, Press = -4.03972196767812
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    -17644.29    -17644.29    -17723.49    -17723.49    306.51085    306.51085    31922.013    31922.013   -2335.4575   -2335.4575 
   14000   -17648.641   -17648.641   -17724.999   -17724.999    295.51328    295.51328    31872.804    31872.804    1948.6226    1948.6226 
Loop time of 11.3011 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.645 ns/day, 3.139 hours/ns, 88.487 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    | 11.106     | 11.106     | 11.106     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032576   | 0.032576   | 0.032576   |   0.0 |  0.29
Output  | 6.1663e-05 | 6.1663e-05 | 6.1663e-05 |   0.0 |  0.00
Modify  | 0.14338    | 0.14338    | 0.14338    |   0.0 |  1.27
Other   |            | 0.01911    |            |       |  0.17

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:      224116.0 ave      224116 max      224116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224116
Ave neighs/atom = 112.05800
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 = 293.85419867895, Press = 0.255104136971958
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   -17648.641   -17648.641   -17724.999   -17724.999    295.51328    295.51328    31872.804    31872.804    1948.6226    1948.6226 
   15000   -17647.934   -17647.934   -17724.601   -17724.601    296.70627    296.70627    31882.544    31882.544    1000.7695    1000.7695 
Loop time of 11.3175 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.634 ns/day, 3.144 hours/ns, 88.359 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    | 11.122     | 11.122     | 11.122     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032928   | 0.032928   | 0.032928   |   0.0 |  0.29
Output  | 8.5426e-05 | 8.5426e-05 | 8.5426e-05 |   0.0 |  0.00
Modify  | 0.14349    | 0.14349    | 0.14349    |   0.0 |  1.27
Other   |            | 0.01906    |            |       |  0.17

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:      224130.0 ave      224130 max      224130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224130
Ave neighs/atom = 112.06500
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 = 293.88371837482, Press = 1.51555770301555
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   -17647.934   -17647.934   -17724.601   -17724.601    296.70627    296.70627    31882.544    31882.544    1000.7695    1000.7695 
   16000   -17649.469   -17649.469   -17724.539   -17724.539    290.52913    290.52913    31893.023    31893.023    32.122406    32.122406 
Loop time of 11.3162 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.635 ns/day, 3.143 hours/ns, 88.369 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    | 11.121     | 11.121     | 11.121     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032721   | 0.032721   | 0.032721   |   0.0 |  0.29
Output  | 6.3333e-05 | 6.3333e-05 | 6.3333e-05 |   0.0 |  0.00
Modify  | 0.14297    | 0.14297    | 0.14297    |   0.0 |  1.26
Other   |            | 0.01899    |            |       |  0.17

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:      224168.0 ave      224168 max      224168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224168
Ave neighs/atom = 112.08400
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 = 293.717485136821, Press = -1.21094608915221
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   -17649.469   -17649.469   -17724.539   -17724.539    290.52913    290.52913    31893.023    31893.023    32.122406    32.122406 
   17000    -17651.75    -17651.75   -17727.284   -17727.284    292.32345    292.32345    31886.907    31886.907   -70.144241   -70.144241 
Loop time of 11.3186 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.633 ns/day, 3.144 hours/ns, 88.350 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    | 11.121     | 11.121     | 11.121     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03318    | 0.03318    | 0.03318    |   0.0 |  0.29
Output  | 6.3379e-05 | 6.3379e-05 | 6.3379e-05 |   0.0 |  0.00
Modify  | 0.14491    | 0.14491    | 0.14491    |   0.0 |  1.28
Other   |            | 0.01917    |            |       |  0.17

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:      224210.0 ave      224210 max      224210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224210
Ave neighs/atom = 112.10500
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 = 293.55111387172, Press = 2.51831634956971
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    -17651.75    -17651.75   -17727.284   -17727.284    292.32345    292.32345    31886.907    31886.907   -70.144241   -70.144241 
   18000   -17647.252   -17647.252   -17722.899   -17722.899     292.7611     292.7611    31908.517    31908.517   -1186.3144   -1186.3144 
Loop time of 11.178 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.729 ns/day, 3.105 hours/ns, 89.461 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    | 10.984     | 10.984     | 10.984     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032638   | 0.032638   | 0.032638   |   0.0 |  0.29
Output  | 6.1845e-05 | 6.1845e-05 | 6.1845e-05 |   0.0 |  0.00
Modify  | 0.14263    | 0.14263    | 0.14263    |   0.0 |  1.28
Other   |            | 0.01892    |            |       |  0.17

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:      224140.0 ave      224140 max      224140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224140
Ave neighs/atom = 112.07000
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 = 293.359813032414, Press = 3.80548894774721
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   -17647.252   -17647.252   -17722.899   -17722.899     292.7611     292.7611    31908.517    31908.517   -1186.3144   -1186.3144 
   19000    -17650.74    -17650.74   -17725.414   -17725.414    288.99323    288.99323    31877.776    31877.776    891.67174    891.67174 
Loop time of 11.1661 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.738 ns/day, 3.102 hours/ns, 89.556 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    | 10.972     | 10.972     | 10.972     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032816   | 0.032816   | 0.032816   |   0.0 |  0.29
Output  | 6.4576e-05 | 6.4576e-05 | 6.4576e-05 |   0.0 |  0.00
Modify  | 0.14252    | 0.14252    | 0.14252    |   0.0 |  1.28
Other   |            | 0.01894    |            |       |  0.17

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:      224172.0 ave      224172 max      224172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224172
Ave neighs/atom = 112.08600
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
31892.6407593878

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0