# 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_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  -11707.905     -11707.905     -11869.776     -11869.776      313.15         313.15         68217.392      68217.392      2534.9944      2534.9944    
      1000  -11539.221     -11539.221     -11706.236     -11706.236      323.10204      323.10204      69912.924      69912.924     -90.007151     -90.007151    
Loop time of 5.24663 on 1 procs for 1000 steps with 4000 atoms

Performance: 16.468 ns/day, 1.457 hours/ns, 190.598 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    | 5.0956     | 5.0956     | 5.0956     |   0.0 | 97.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021631   | 0.021631   | 0.021631   |   0.0 |  0.41
Output  | 0.00015379 | 0.00015379 | 0.00015379 |   0.0 |  0.00
Modify  | 0.11885    | 0.11885    | 0.11885    |   0.0 |  2.27
Other   |            | 0.01035    |            |       |  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:       312000 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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   
      1000  -11539.221     -11539.221     -11706.236     -11706.236      323.10204      323.10204      69912.924      69912.924     -90.007151     -90.007151    
      2000  -11556.29      -11556.29      -11716.343     -11716.343      309.63203      309.63203      69850.458      69850.458     -461.31015     -461.31015    
Loop time of 5.56434 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.527 ns/day, 1.546 hours/ns, 179.716 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    | 5.4132     | 5.4132     | 5.4132     |   0.0 | 97.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021753   | 0.021753   | 0.021753   |   0.0 |  0.39
Output  | 4.5045e-05 | 4.5045e-05 | 4.5045e-05 |   0.0 |  0.00
Modify  | 0.11902    | 0.11902    | 0.11902    |   0.0 |  2.14
Other   |            | 0.01038    |            |       |  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:       316188 ave      316188 max      316188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316188
Ave neighs/atom = 79.047
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  -11556.29      -11556.29      -11716.343     -11716.343      309.63203      309.63203      69850.458      69850.458     -461.31015     -461.31015    
      3000  -11548.455     -11548.455     -11711.014     -11711.014      314.48071      314.48071      69882.888      69882.888     -150.69457     -150.69457    
Loop time of 5.54926 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.570 ns/day, 1.541 hours/ns, 180.204 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 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021833   | 0.021833   | 0.021833   |   0.0 |  0.39
Output  | 3.5787e-05 | 3.5787e-05 | 3.5787e-05 |   0.0 |  0.00
Modify  | 0.11816    | 0.11816    | 0.11816    |   0.0 |  2.13
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:       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  -11548.455     -11548.455     -11711.014     -11711.014      314.48071      314.48071      69882.888      69882.888     -150.69457     -150.69457    
      4000  -11554.054     -11554.054     -11712.151     -11712.151      305.84894      305.84894      69838.718      69838.718      376.54591      376.54591    
Loop time of 5.5644 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.527 ns/day, 1.546 hours/ns, 179.714 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    | 5.4139     | 5.4139     | 5.4139     |   0.0 | 97.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021798   | 0.021798   | 0.021798   |   0.0 |  0.39
Output  | 4.4935e-05 | 4.4935e-05 | 4.4935e-05 |   0.0 |  0.00
Modify  | 0.11826    | 0.11826    | 0.11826    |   0.0 |  2.13
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:       316146 ave      316146 max      316146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316146
Ave neighs/atom = 79.0365
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  -11554.054     -11554.054     -11712.151     -11712.151      305.84894      305.84894      69838.718      69838.718      376.54591      376.54591    
      5000  -11552.749     -11552.749     -11712.412     -11712.412      308.88041      308.88041      69846.679      69846.679      71.198714      71.198714    
Loop time of 5.5393 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.598 ns/day, 1.539 hours/ns, 180.528 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    | 5.3892     | 5.3892     | 5.3892     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021614   | 0.021614   | 0.021614   |   0.0 |  0.39
Output  | 3.4074e-05 | 3.4074e-05 | 3.4074e-05 |   0.0 |  0.00
Modify  | 0.11819    | 0.11819    | 0.11819    |   0.0 |  2.13
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:       316228 ave      316228 max      316228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316228
Ave neighs/atom = 79.057
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.23963303572, Press = -99.3853341441058
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  -11552.749     -11552.749     -11712.412     -11712.412      308.88041      308.88041      69846.679      69846.679      71.198714      71.198714    
      6000  -11549.725     -11549.725     -11711.945     -11711.945      313.82533      313.82533      69807.732      69807.732      941.73356      941.73356    
Loop time of 5.57659 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.493 ns/day, 1.549 hours/ns, 179.321 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    | 5.423      | 5.423      | 5.423      |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021675   | 0.021675   | 0.021675   |   0.0 |  0.39
Output  | 2.9946e-05 | 2.9946e-05 | 2.9946e-05 |   0.0 |  0.00
Modify  | 0.12155    | 0.12155    | 0.12155    |   0.0 |  2.18
Other   |            | 0.01032    |            |       |  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:       316130 ave      316130 max      316130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316130
Ave neighs/atom = 79.0325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.547654833872, Press = -5.77779362374012
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  -11549.725     -11549.725     -11711.945     -11711.945      313.82533      313.82533      69807.732      69807.732      941.73356      941.73356    
      7000  -11552.477     -11552.477     -11711.949     -11711.949      308.50851      308.50851      69807.099      69807.099      805.83241      805.83241    
Loop time of 5.52765 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.631 ns/day, 1.535 hours/ns, 180.909 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    | 5.374      | 5.374      | 5.374      |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021782   | 0.021782   | 0.021782   |   0.0 |  0.39
Output  | 8.1373e-05 | 8.1373e-05 | 8.1373e-05 |   0.0 |  0.00
Modify  | 0.12147    | 0.12147    | 0.12147    |   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:       316252 ave      316252 max      316252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316252
Ave neighs/atom = 79.063
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.097838552636, Press = -4.23365789826126
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  -11552.477     -11552.477     -11711.949     -11711.949      308.50851      308.50851      69807.099      69807.099      805.83241      805.83241    
      8000  -11550.957     -11550.957     -11713.161     -11713.161      313.79415      313.79415      69777.617      69777.617      1266.0215      1266.0215    
Loop time of 5.55493 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.554 ns/day, 1.543 hours/ns, 180.020 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    | 5.4018     | 5.4018     | 5.4018     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021676   | 0.021676   | 0.021676   |   0.0 |  0.39
Output  | 3.9104e-05 | 3.9104e-05 | 3.9104e-05 |   0.0 |  0.00
Modify  | 0.12116    | 0.12116    | 0.12116    |   0.0 |  2.18
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:       316380 ave      316380 max      316380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316380
Ave neighs/atom = 79.095
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.980337191389, Press = 6.1648781126486
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  -11550.957     -11550.957     -11713.161     -11713.161      313.79415      313.79415      69777.617      69777.617      1266.0215      1266.0215    
      9000  -11554.723     -11554.723     -11714.777     -11714.777      309.63478      309.63478      69883.123      69883.123     -879.3276      -879.3276     
Loop time of 5.57255 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.505 ns/day, 1.548 hours/ns, 179.451 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    | 5.4192     | 5.4192     | 5.4192     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021747   | 0.021747   | 0.021747   |   0.0 |  0.39
Output  | 3.201e-05  | 3.201e-05  | 3.201e-05  |   0.0 |  0.00
Modify  | 0.12126    | 0.12126    | 0.12126    |   0.0 |  2.18
Other   |            | 0.0103     |            |       |  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:       316396 ave      316396 max      316396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316396
Ave neighs/atom = 79.099
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.841373820803, Press = -0.257827878073381
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  -11554.723     -11554.723     -11714.777     -11714.777      309.63478      309.63478      69883.123      69883.123     -879.3276      -879.3276     
     10000  -11551.975     -11551.975     -11713.848     -11713.848      313.15421      313.15421      69892.475      69892.475     -964.5221      -964.5221     
Loop time of 5.54719 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.575 ns/day, 1.541 hours/ns, 180.271 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    | 5.3941     | 5.3941     | 5.3941     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021709   | 0.021709   | 0.021709   |   0.0 |  0.39
Output  | 3.2221e-05 | 3.2221e-05 | 3.2221e-05 |   0.0 |  0.00
Modify  | 0.12111    | 0.12111    | 0.12111    |   0.0 |  2.18
Other   |            | 0.01029    |            |       |  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:       315974 ave      315974 max      315974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315974
Ave neighs/atom = 78.9935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.757645491443, Press = -3.11693565231066
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  -11551.975     -11551.975     -11713.848     -11713.848      313.15421      313.15421      69892.475      69892.475     -964.5221      -964.5221     
     11000  -11553.478     -11553.478     -11713.966     -11713.966      310.47661      310.47661      69806.727      69806.727      646.13314      646.13314    
Loop time of 5.55973 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.540 ns/day, 1.544 hours/ns, 179.865 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 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02166    | 0.02166    | 0.02166    |   0.0 |  0.39
Output  | 2.9395e-05 | 2.9395e-05 | 2.9395e-05 |   0.0 |  0.00
Modify  | 0.12134    | 0.12134    | 0.12134    |   0.0 |  2.18
Other   |            | 0.01027    |            |       |  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:       316048 ave      316048 max      316048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316048
Ave neighs/atom = 79.012
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.577669573151, Press = -9.39155662433589
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  -11553.478     -11553.478     -11713.966     -11713.966      310.47661      310.47661      69806.727      69806.727      646.13314      646.13314    
     12000  -11544.645     -11544.645     -11707.98      -11707.98       315.98232      315.98232      69878.568      69878.568      279.46577      279.46577    
Loop time of 5.56714 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.520 ns/day, 1.546 hours/ns, 179.625 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    | 5.4138     | 5.4138     | 5.4138     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02172    | 0.02172    | 0.02172    |   0.0 |  0.39
Output  | 3.3894e-05 | 3.3894e-05 | 3.3894e-05 |   0.0 |  0.00
Modify  | 0.12132    | 0.12132    | 0.12132    |   0.0 |  2.18
Other   |            | 0.01027    |            |       |  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:       316298 ave      316298 max      316298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316298
Ave neighs/atom = 79.0745
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.911942185004, Press = -3.06491153023717
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  -11544.645     -11544.645     -11707.98      -11707.98       315.98232      315.98232      69878.568      69878.568      279.46577      279.46577    
     13000  -11554.703     -11554.703     -11712.114     -11712.114      304.5225       304.5225       69751.562      69751.562      1960.4312      1960.4312    
Loop time of 5.57623 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.494 ns/day, 1.549 hours/ns, 179.333 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    | 5.4227     | 5.4227     | 5.4227     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021661   | 0.021661   | 0.021661   |   0.0 |  0.39
Output  | 3.1509e-05 | 3.1509e-05 | 3.1509e-05 |   0.0 |  0.00
Modify  | 0.12158    | 0.12158    | 0.12158    |   0.0 |  2.18
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:       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 = 313.079918907525, Press = -0.679139815676742
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  -11554.703     -11554.703     -11712.114     -11712.114      304.5225       304.5225       69751.562      69751.562      1960.4312      1960.4312    
     14000  -11545.979     -11545.979     -11711.226     -11711.226      319.68207      319.68207      69897.39       69897.39      -566.72067     -566.72067    
Loop time of 5.58407 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.473 ns/day, 1.551 hours/ns, 179.081 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    | 5.4304     | 5.4304     | 5.4304     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02174    | 0.02174    | 0.02174    |   0.0 |  0.39
Output  | 3.3563e-05 | 3.3563e-05 | 3.3563e-05 |   0.0 |  0.00
Modify  | 0.12159    | 0.12159    | 0.12159    |   0.0 |  2.18
Other   |            | 0.01032    |            |       |  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:       316552 ave      316552 max      316552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316552
Ave neighs/atom = 79.138
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.213359758576, Press = -4.56992032117893
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  -11545.979     -11545.979     -11711.226     -11711.226      319.68207      319.68207      69897.39       69897.39      -566.72067     -566.72067    
     15000  -11553.554     -11553.554     -11714.357     -11714.357      311.08471      311.08471      69825.144      69825.144      227.47199      227.47199    
Loop time of 5.58151 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.480 ns/day, 1.550 hours/ns, 179.163 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    | 5.428      | 5.428      | 5.428      |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02175    | 0.02175    | 0.02175    |   0.0 |  0.39
Output  | 2.9436e-05 | 2.9436e-05 | 2.9436e-05 |   0.0 |  0.00
Modify  | 0.12142    | 0.12142    | 0.12142    |   0.0 |  2.18
Other   |            | 0.0103     |            |       |  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:       316234 ave      316234 max      316234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316234
Ave neighs/atom = 79.0585
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.400583697726, Press = 0.160956902777902
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  -11553.554     -11553.554     -11714.357     -11714.357      311.08471      311.08471      69825.144      69825.144      227.47199      227.47199    
     16000  -11549.948     -11549.948     -11712.013     -11712.013      313.5268       313.5268       69907.76       69907.76      -851.51543     -851.51543    
Loop time of 5.5749 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.498 ns/day, 1.549 hours/ns, 179.375 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    | 5.4215     | 5.4215     | 5.4215     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021643   | 0.021643   | 0.021643   |   0.0 |  0.39
Output  | 4.1318e-05 | 4.1318e-05 | 4.1318e-05 |   0.0 |  0.00
Modify  | 0.12143    | 0.12143    | 0.12143    |   0.0 |  2.18
Other   |            | 0.01031    |            |       |  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:       316122 ave      316122 max      316122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316122
Ave neighs/atom = 79.0305
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.443341114257, Press = 0.705034883088395
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  -11549.948     -11549.948     -11712.013     -11712.013      313.5268       313.5268       69907.76       69907.76      -851.51543     -851.51543    
     17000  -11554.385     -11554.385     -11716.426     -11716.426      313.47848      313.47848      69876.373      69876.373     -912.66524     -912.66524    
Loop time of 5.5335 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.614 ns/day, 1.537 hours/ns, 180.717 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    | 5.3801     | 5.3801     | 5.3801     |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021783   | 0.021783   | 0.021783   |   0.0 |  0.39
Output  | 3.3453e-05 | 3.3453e-05 | 3.3453e-05 |   0.0 |  0.00
Modify  | 0.12126    | 0.12126    | 0.12126    |   0.0 |  2.19
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:       316088 ave      316088 max      316088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316088
Ave neighs/atom = 79.022
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.462305330232, Press = 1.04497419049145
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  -11554.385     -11554.385     -11716.426     -11716.426      313.47848      313.47848      69876.373      69876.373     -912.66524     -912.66524    
     18000  -11551.088     -11551.088     -11712.242     -11712.242      311.76341      311.76341      69841.344      69841.344      237.05588      237.05588    
Loop time of 5.54367 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.585 ns/day, 1.540 hours/ns, 180.386 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    | 5.39       | 5.39       | 5.39       |   0.0 | 97.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021783   | 0.021783   | 0.021783   |   0.0 |  0.39
Output  | 3.0768e-05 | 3.0768e-05 | 3.0768e-05 |   0.0 |  0.00
Modify  | 0.12153    | 0.12153    | 0.12153    |   0.0 |  2.19
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:       315982 ave      315982 max      315982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315982
Ave neighs/atom = 78.9955
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.463312892115, Press = -0.0132955366814883
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  -11551.088     -11551.088     -11712.242     -11712.242      311.76341      311.76341      69841.344      69841.344      237.05588      237.05588    
     19000  -11551.101     -11551.101     -11714.186     -11714.186      315.49762      315.49762      69843.316      69843.316     -75.494287     -75.494287    
Loop time of 5.56367 on 1 procs for 1000 steps with 4000 atoms

Performance: 15.529 ns/day, 1.545 hours/ns, 179.738 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    | 5.4105     | 5.4105     | 5.4105     |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021672   | 0.021672   | 0.021672   |   0.0 |  0.39
Output  | 2.9885e-05 | 2.9885e-05 | 2.9885e-05 |   0.0 |  0.00
Modify  | 0.12119    | 0.12119    | 0.12119    |   0.0 |  2.18
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:       316130 ave      316130 max      316130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 316130
Ave neighs/atom = 79.0325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
69848.3634920612

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0