# 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 4.086000084877014*${_u_distance}
variable latticeconst_converted equal 4.086000084877014*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08600008487701
Lattice spacing in x,y,z = 4.0860001 4.0860001 4.0860001
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.860001 40.860001 40.860001)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (40.860001 40.860001 40.860001)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

kim_interactions Ag

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

kim interactions Ag
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_AcklandTichyVitek_1987_Ag__MO_212700056563_005
pair_coeff * * Ag
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 68217.392307166    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68217.392307166/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 68217.392307166/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 68217.392307166/(1*1*${_u_distance})
variable      V0_metal equal 68217.392307166/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 68217.392307166*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 68217.392307166 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_212700056563_005#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -11697.567     -11697.567     -11869.776     -11869.776      333.15         333.15         68217.392      68217.392      2696.8657      2696.8657    
      1000  -11517.367     -11517.367     -11694.885     -11694.885      343.42121      343.42121      70033.29       70033.29      -474.88321     -474.88321    
Loop time of 5.36471 on 1 procs for 1000 steps with 4000 atoms

Performance: 16.105 ns/day, 1.490 hours/ns, 186.404 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.2014     | 5.2014     | 5.2014     |   0.0 | 96.96
Neigh   | 0.011313   | 0.011313   | 0.011313   |   0.0 |  0.21
Comm    | 0.021789   | 0.021789   | 0.021789   |   0.0 |  0.41
Output  | 5.6156e-05 | 5.6156e-05 | 5.6156e-05 |   0.0 |  0.00
Modify  | 0.11962    | 0.11962    | 0.11962    |   0.0 |  2.23
Other   |            | 0.0105     |            |       |  0.20

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316206 ave      316206 max      316206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316206
Ave neighs/atom = 79.0515
Neighbor list builds = 1
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -11517.367     -11517.367     -11694.885     -11694.885      343.42121      343.42121      70033.29       70033.29      -474.88321     -474.88321    
      2000  -11536.087     -11536.087     -11706.317     -11706.317      329.32166      329.32166      69959.515      69959.515     -827.47507     -827.47507    
Loop time of 5.58666 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.465 ns/day, 1.552 hours/ns, 178.998 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4345     | 5.4345     | 5.4345     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021921   | 0.021921   | 0.021921   |   0.0 |  0.39
Output  | 7.7135e-05 | 7.7135e-05 | 7.7135e-05 |   0.0 |  0.00
Modify  | 0.11974    | 0.11974    | 0.11974    |   0.0 |  2.14
Other   |            | 0.01039    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316180 ave      316180 max      316180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316180
Ave neighs/atom = 79.045
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -11536.087     -11536.087     -11706.317     -11706.317      329.32166      329.32166      69959.515      69959.515     -827.47507     -827.47507    
      3000  -11527.283     -11527.283     -11700.539     -11700.539      335.17542      335.17542      69985.642      69985.642     -326.98827     -326.98827    
Loop time of 5.60309 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.420 ns/day, 1.556 hours/ns, 178.473 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4504     | 5.4504     | 5.4504     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021962   | 0.021962   | 0.021962   |   0.0 |  0.39
Output  | 4.249e-05  | 4.249e-05  | 4.249e-05  |   0.0 |  0.00
Modify  | 0.12027    | 0.12027    | 0.12027    |   0.0 |  2.15
Other   |            | 0.01041    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316060 ave      316060 max      316060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316060
Ave neighs/atom = 79.015
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -11527.283     -11527.283     -11700.539     -11700.539      335.17542      335.17542      69985.642      69985.642     -326.98827     -326.98827    
      4000  -11533.703     -11533.703     -11701.637     -11701.637      324.87915      324.87915      69957.036      69957.036     -100.76354     -100.76354    
Loop time of 5.60615 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.412 ns/day, 1.557 hours/ns, 178.376 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4531     | 5.4531     | 5.4531     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021998   | 0.021998   | 0.021998   |   0.0 |  0.39
Output  | 4.0706e-05 | 4.0706e-05 | 4.0706e-05 |   0.0 |  0.00
Modify  | 0.12052    | 0.12052    | 0.12052    |   0.0 |  2.15
Other   |            | 0.01048    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316164 ave      316164 max      316164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316164
Ave neighs/atom = 79.041
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -11533.703     -11533.703     -11701.637     -11701.637      324.87915      324.87915      69957.036      69957.036     -100.76354     -100.76354    
      5000  -11531.678     -11531.678     -11701.958     -11701.958      329.41888      329.41888      69965.617      69965.617     -447.7641      -447.7641     
Loop time of 5.62807 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.352 ns/day, 1.563 hours/ns, 177.681 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4738     | 5.4738     | 5.4738     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022254   | 0.022254   | 0.022254   |   0.0 |  0.40
Output  | 3.7892e-05 | 3.7892e-05 | 3.7892e-05 |   0.0 |  0.00
Modify  | 0.12144    | 0.12144    | 0.12144    |   0.0 |  2.16
Other   |            | 0.01056    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316210 ave      316210 max      316210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316210
Ave neighs/atom = 79.0525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.157646139094, Press = -109.45980658028
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -11531.678     -11531.678     -11701.958     -11701.958      329.41888      329.41888      69965.617      69965.617     -447.7641      -447.7641     
      6000  -11529.159     -11529.159     -11702.138     -11702.138      334.64051      334.64051      69914.23       69914.23       576.27681      576.27681    
Loop time of 5.60447 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.416 ns/day, 1.557 hours/ns, 178.429 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4476     | 5.4476     | 5.4476     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021922   | 0.021922   | 0.021922   |   0.0 |  0.39
Output  | 2.9675e-05 | 2.9675e-05 | 2.9675e-05 |   0.0 |  0.00
Modify  | 0.12444    | 0.12444    | 0.12444    |   0.0 |  2.22
Other   |            | 0.0105     |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316116 ave      316116 max      316116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316116
Ave neighs/atom = 79.029
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 = 332.464806363781, Press = 5.13796037516725
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -11529.159     -11529.159     -11702.138     -11702.138      334.64051      334.64051      69914.23       69914.23       576.27681      576.27681    
      7000  -11531.62      -11531.62      -11701.776     -11701.776      329.17818      329.17818      69881.466      69881.466      1103.7869      1103.7869    
Loop time of 5.56072 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.538 ns/day, 1.545 hours/ns, 179.833 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4064     | 5.4064     | 5.4064     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021709   | 0.021709   | 0.021709   |   0.0 |  0.39
Output  | 7.4891e-05 | 7.4891e-05 | 7.4891e-05 |   0.0 |  0.00
Modify  | 0.12218    | 0.12218    | 0.12218    |   0.0 |  2.20
Other   |            | 0.01031    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316268 ave      316268 max      316268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316268
Ave neighs/atom = 79.067
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.112636665753, Press = 2.78623642590449
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -11531.62      -11531.62      -11701.776     -11701.776      329.17818      329.17818      69881.466      69881.466      1103.7869      1103.7869    
      8000  -11529.14      -11529.14      -11701.834     -11701.834      334.08791      334.08791      69827.03       69827.03       2179.344       2179.344     
Loop time of 5.5525 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.561 ns/day, 1.542 hours/ns, 180.099 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.3989     | 5.3989     | 5.3989     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021739   | 0.021739   | 0.021739   |   0.0 |  0.39
Output  | 2.9806e-05 | 2.9806e-05 | 2.9806e-05 |   0.0 |  0.00
Modify  | 0.12161    | 0.12161    | 0.12161    |   0.0 |  2.19
Other   |            | 0.01026    |            |       |  0.18

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316426 ave      316426 max      316426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316426
Ave neighs/atom = 79.1065
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 = 332.99483265997, Press = -2.31665858252069
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -11529.14      -11529.14      -11701.834     -11701.834      334.08791      334.08791      69827.03       69827.03       2179.344       2179.344     
      9000  -11533.588     -11533.588     -11705.076     -11705.076      331.75431      331.75431      69921.586      69921.586     -15.726095     -15.726095    
Loop time of 5.54754 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.574 ns/day, 1.541 hours/ns, 180.260 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.3942     | 5.3942     | 5.3942     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021696   | 0.021696   | 0.021696   |   0.0 |  0.39
Output  | 3.6048e-05 | 3.6048e-05 | 3.6048e-05 |   0.0 |  0.00
Modify  | 0.1214     | 0.1214     | 0.1214     |   0.0 |  2.19
Other   |            | 0.01023    |            |       |  0.18

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316558 ave      316558 max      316558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316558
Ave neighs/atom = 79.1395
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 = 332.91623062399, Press = 0.90779593589415
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -11533.588     -11533.588     -11705.076     -11705.076      331.75431      331.75431      69921.586      69921.586     -15.726095     -15.726095    
     10000  -11529.72      -11529.72      -11702.482     -11702.482      334.21943      334.21943      69944.583      69944.583     -30.019246     -30.019246    
Loop time of 5.56341 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.530 ns/day, 1.545 hours/ns, 179.746 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4096     | 5.4096     | 5.4096     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021717   | 0.021717   | 0.021717   |   0.0 |  0.39
Output  | 3.234e-05  | 3.234e-05  | 3.234e-05  |   0.0 |  0.00
Modify  | 0.12175    | 0.12175    | 0.12175    |   0.0 |  2.19
Other   |            | 0.01028    |            |       |  0.18

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316290 ave      316290 max      316290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316290
Ave neighs/atom = 79.0725
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 = 332.930479372373, Press = 4.18883387857536
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -11529.72      -11529.72      -11702.482     -11702.482      334.21943      334.21943      69944.583      69944.583     -30.019246     -30.019246    
     11000  -11532.89      -11532.89      -11704.838     -11704.838      332.64488      332.64488      69900.081      69900.081      420.22806      420.22806    
Loop time of 5.56224 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.533 ns/day, 1.545 hours/ns, 179.784 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4079     | 5.4079     | 5.4079     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021828   | 0.021828   | 0.021828   |   0.0 |  0.39
Output  | 2.8654e-05 | 2.8654e-05 | 2.8654e-05 |   0.0 |  0.00
Modify  | 0.12214    | 0.12214    | 0.12214    |   0.0 |  2.20
Other   |            | 0.0103     |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316248 ave      316248 max      316248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316248
Ave neighs/atom = 79.062
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 = 332.599930830203, Press = -5.87567561239216
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -11532.89      -11532.89      -11704.838     -11704.838      332.64488      332.64488      69900.081      69900.081      420.22806      420.22806    
     12000  -11529.945     -11529.945     -11701.131     -11701.131      331.1724       331.1724       70115.647      70115.647     -2965.8613     -2965.8613    
Loop time of 5.55512 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.553 ns/day, 1.543 hours/ns, 180.014 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4006     | 5.4006     | 5.4006     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021889   | 0.021889   | 0.021889   |   0.0 |  0.39
Output  | 3.1079e-05 | 3.1079e-05 | 3.1079e-05 |   0.0 |  0.00
Modify  | 0.12225    | 0.12225    | 0.12225    |   0.0 |  2.20
Other   |            | 0.01033    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316260 ave      316260 max      316260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316260
Ave neighs/atom = 79.065
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 = 332.404041594333, Press = -0.769111929221314
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -11529.945     -11529.945     -11701.131     -11701.131      331.1724       331.1724       70115.647      70115.647     -2965.8613     -2965.8613    
     13000  -11530.251     -11530.251     -11702.228     -11702.228      332.70142      332.70142      69976.587      69976.587     -633.76881     -633.76881    
Loop time of 5.56885 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.515 ns/day, 1.547 hours/ns, 179.570 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4148     | 5.4148     | 5.4148     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021623   | 0.021623   | 0.021623   |   0.0 |  0.39
Output  | 3.1129e-05 | 3.1129e-05 | 3.1129e-05 |   0.0 |  0.00
Modify  | 0.12206    | 0.12206    | 0.12206    |   0.0 |  2.19
Other   |            | 0.01033    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       315934 ave      315934 max      315934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315934
Ave neighs/atom = 78.9835
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 = 332.579689139037, Press = -2.1249583337531
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -11530.251     -11530.251     -11702.228     -11702.228      332.70142      332.70142      69976.587      69976.587     -633.76881     -633.76881    
     14000  -11529.201     -11529.201     -11700.48      -11700.48       331.35117      331.35117      69973.899      69973.899     -283.84758     -283.84758    
Loop time of 5.5551 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.553 ns/day, 1.543 hours/ns, 180.015 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.401      | 5.401      | 5.401      |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021724   | 0.021724   | 0.021724   |   0.0 |  0.39
Output  | 3.158e-05  | 3.158e-05  | 3.158e-05  |   0.0 |  0.00
Modify  | 0.12211    | 0.12211    | 0.12211    |   0.0 |  2.20
Other   |            | 0.01028    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316278 ave      316278 max      316278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316278
Ave neighs/atom = 79.0695
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 = 332.72319808044, Press = 1.48123031045828
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -11529.201     -11529.201     -11700.48      -11700.48       331.35117      331.35117      69973.899      69973.899     -283.84758     -283.84758    
     15000  -11526.828     -11526.828     -11701.723     -11701.723      338.34594      338.34594      69984.161      69984.161     -545.71302     -545.71302    
Loop time of 5.55747 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.547 ns/day, 1.544 hours/ns, 179.938 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4033     | 5.4033     | 5.4033     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021663   | 0.021663   | 0.021663   |   0.0 |  0.39
Output  | 2.8844e-05 | 2.8844e-05 | 2.8844e-05 |   0.0 |  0.00
Modify  | 0.12215    | 0.12215    | 0.12215    |   0.0 |  2.20
Other   |            | 0.01031    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316168 ave      316168 max      316168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316168
Ave neighs/atom = 79.042
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 = 332.867006911468, Press = 1.94182356023411
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -11526.828     -11526.828     -11701.723     -11701.723      338.34594      338.34594      69984.161      69984.161     -545.71302     -545.71302    
     16000  -11534.667     -11534.667     -11704.832     -11704.832      329.19548      329.19548      69913.96       69913.96       206.24811      206.24811    
Loop time of 5.59687 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.437 ns/day, 1.555 hours/ns, 178.671 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4415     | 5.4415     | 5.4415     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022473   | 0.022473   | 0.022473   |   0.0 |  0.40
Output  | 3.771e-05  | 3.771e-05  | 3.771e-05  |   0.0 |  0.00
Modify  | 0.12257    | 0.12257    | 0.12257    |   0.0 |  2.19
Other   |            | 0.01034    |            |       |  0.18

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316126 ave      316126 max      316126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316126
Ave neighs/atom = 79.0315
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 = 332.936742548683, Press = 0.962747647991007
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -11534.667     -11534.667     -11704.832     -11704.832      329.19548      329.19548      69913.96       69913.96       206.24811      206.24811    
     17000  -11526.607     -11526.607     -11700.487     -11700.487      336.38253      336.38253      69966.071      69966.071     -181.24335     -181.24335    
Loop time of 5.59542 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.441 ns/day, 1.554 hours/ns, 178.718 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4403     | 5.4403     | 5.4403     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021858   | 0.021858   | 0.021858   |   0.0 |  0.39
Output  | 3.2441e-05 | 3.2441e-05 | 3.2441e-05 |   0.0 |  0.00
Modify  | 0.12284    | 0.12284    | 0.12284    |   0.0 |  2.20
Other   |            | 0.01036    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316248 ave      316248 max      316248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316248
Ave neighs/atom = 79.062
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.017299037763, Press = 1.69402809794889
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -11526.607     -11526.607     -11700.487     -11700.487      336.38253      336.38253      69966.071      69966.071     -181.24335     -181.24335    
     18000  -11534.266     -11534.266     -11703.127     -11703.127      326.67364      326.67364      69854.979      69854.979      1420.4405      1420.4405    
Loop time of 5.6035 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.419 ns/day, 1.557 hours/ns, 178.460 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4478     | 5.4478     | 5.4478     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021963   | 0.021963   | 0.021963   |   0.0 |  0.39
Output  | 3.733e-05  | 3.733e-05  | 3.733e-05  |   0.0 |  0.00
Modify  | 0.12328    | 0.12328    | 0.12328    |   0.0 |  2.20
Other   |            | 0.01042    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316242 ave      316242 max      316242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316242
Ave neighs/atom = 79.0605
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 = 332.966278149425, Press = 0.218614986029472
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -11534.266     -11534.266     -11703.127     -11703.127      326.67364      326.67364      69854.979      69854.979      1420.4405      1420.4405    
     19000  -11528.179     -11528.179     -11702.418     -11702.418      337.07762      337.07762      69956.93       69956.93      -230.07375     -230.07375    
Loop time of 5.60332 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.419 ns/day, 1.556 hours/ns, 178.466 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4479     | 5.4479     | 5.4479     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021806   | 0.021806   | 0.021806   |   0.0 |  0.39
Output  | 2.9505e-05 | 2.9505e-05 | 2.9505e-05 |   0.0 |  0.00
Modify  | 0.12315    | 0.12315    | 0.12315    |   0.0 |  2.20
Other   |            | 0.01041    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316458 ave      316458 max      316458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316458
Ave neighs/atom = 79.1145
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 = 332.943112019887, Press = -0.284368567856545
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -11528.179     -11528.179     -11702.418     -11702.418      337.07762      337.07762      69956.93       69956.93      -230.07375     -230.07375    
     20000  -11532.004     -11532.004     -11705.496     -11705.496      335.63182      335.63182      69899.488      69899.488      440.70148      440.70148    
Loop time of 5.59638 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.439 ns/day, 1.555 hours/ns, 178.687 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4407     | 5.4407     | 5.4407     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021889   | 0.021889   | 0.021889   |   0.0 |  0.39
Output  | 3.0037e-05 | 3.0037e-05 | 3.0037e-05 |   0.0 |  0.00
Modify  | 0.12335    | 0.12335    | 0.12335    |   0.0 |  2.20
Other   |            | 0.01043    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316198 ave      316198 max      316198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316198
Ave neighs/atom = 79.0495
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 = 332.976121336352, Press = 0.943491601114626
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -11532.004     -11532.004     -11705.496     -11705.496      335.63182      335.63182      69899.488      69899.488      440.70148      440.70148    
     21000  -11532.766     -11532.766     -11705.907     -11705.907      334.95297      334.95297      69855.52       69855.52       1130.5326      1130.5326    
Loop time of 5.65271 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.285 ns/day, 1.570 hours/ns, 176.906 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4949     | 5.4949     | 5.4949     |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022145   | 0.022145   | 0.022145   |   0.0 |  0.39
Output  | 3.8382e-05 | 3.8382e-05 | 3.8382e-05 |   0.0 |  0.00
Modify  | 0.12503    | 0.12503    | 0.12503    |   0.0 |  2.21
Other   |            | 0.01055    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316176 ave      316176 max      316176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316176
Ave neighs/atom = 79.044
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.115676552746, Press = -0.43910327008534
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.0043077
  ghost atom cutoff = 7.0043077
  binsize = 3.5021538, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.0043076614
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -11532.766     -11532.766     -11705.907     -11705.907      334.95297      334.95297      69855.52       69855.52       1130.5326      1130.5326    
     22000  -11532.05      -11532.05      -11702.373     -11702.373      329.50082      329.50082      70004.641      70004.641     -1182.1711     -1182.1711    
Loop time of 5.6518 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.287 ns/day, 1.570 hours/ns, 176.935 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.4945     | 5.4945     | 5.4945     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022127   | 0.022127   | 0.022127   |   0.0 |  0.39
Output  | 3.0267e-05 | 3.0267e-05 | 3.0267e-05 |   0.0 |  0.00
Modify  | 0.12463    | 0.12463    | 0.12463    |   0.0 |  2.21
Other   |            | 0.01053    |            |       |  0.19

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       316318 ave      316318 max      316318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316318
Ave neighs/atom = 79.0795
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
69938.0116780807

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0