# 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 4.079999998211861*${_u_distance}
variable latticeconst_converted equal 4.079999998211861*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.07999999821186
Lattice spacing in x,y,z = 4.0800000 4.0800000 4.0800000
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.800000 40.800000 40.800000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.800000 40.800000 40.800000)
  create_atoms CPU = 0.006 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 MEAM_LAMMPS_GaoOteroAouadi_2013_AgTaO__MO_112077942578_001
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 67917.3119107017    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3119107017/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3119107017/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3119107017/(1*1*${_u_distance})
variable      V0_metal equal 67917.3119107017/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67917.3119107017*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67917.3119107017 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_112077942578_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11238.129   -11238.129       -11400       -11400       313.15       313.15    67917.312    67917.312    2545.7024    2545.7024 
    1000   -11108.074   -11108.074   -11267.903   -11267.903    309.19993    309.19993    68595.432    68595.432   -655.95298   -655.95298 
Loop time of 407.355 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.212 ns/day, 113.154 hours/ns, 2.455 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 406.37     | 406.37     | 406.37     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2043     | 0.2043     | 0.2043     |   0.0 |  0.05
Output  | 0.00023106 | 0.00023106 | 0.00023106 |   0.0 |  0.00
Modify  | 0.68468    | 0.68468    | 0.68468    |   0.0 |  0.17
Other   |            | 0.09849    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11108.074   -11108.074   -11267.903   -11267.903    309.19993    309.19993    68595.432    68595.432   -655.95298   -655.95298 
    2000   -11097.466   -11097.466   -11264.823   -11264.823    323.76388    323.76388    68572.266    68572.266   -107.42809   -107.42809 
Loop time of 448.068 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.463 hours/ns, 2.232 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 447        | 447        | 447        |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19316    | 0.19316    | 0.19316    |   0.0 |  0.04
Output  | 0.00022065 | 0.00022065 | 0.00022065 |   0.0 |  0.00
Modify  | 0.76943    | 0.76943    | 0.76943    |   0.0 |  0.17
Other   |            | 0.1052     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7078.00 ave        7078 max        7078 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      548774.0 ave      548774 max      548774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548774
Ave neighs/atom = 137.19350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11097.466   -11097.466   -11264.823   -11264.823    323.76388    323.76388    68572.266    68572.266   -107.42809   -107.42809 
    3000   -11098.742   -11098.742    -11264.41    -11264.41    320.49682    320.49682    68504.714    68504.714    760.62801    760.62801 
Loop time of 461.415 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.187 ns/day, 128.171 hours/ns, 2.167 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 460.3      | 460.3      | 460.3      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19334    | 0.19334    | 0.19334    |   0.0 |  0.04
Output  | 0.00032151 | 0.00032151 | 0.00032151 |   0.0 |  0.00
Modify  | 0.81056    | 0.81056    | 0.81056    |   0.0 |  0.18
Other   |            | 0.1065     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7068.00 ave        7068 max        7068 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      548864.0 ave      548864 max      548864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548864
Ave neighs/atom = 137.21600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11098.742   -11098.742    -11264.41    -11264.41    320.49682    320.49682    68504.714    68504.714    760.62801    760.62801 
    4000    -11106.58    -11106.58   -11264.941   -11264.941    306.36066    306.36066    68538.156    68538.156    87.886285    87.886285 
Loop time of 443.083 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.195 ns/day, 123.079 hours/ns, 2.257 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 442.01     | 442.01     | 442.01     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18915    | 0.18915    | 0.18915    |   0.0 |  0.04
Output  | 0.00021741 | 0.00021741 | 0.00021741 |   0.0 |  0.00
Modify  | 0.77442    | 0.77442    | 0.77442    |   0.0 |  0.17
Other   |            | 0.1047     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7136.00 ave        7136 max        7136 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      549188.0 ave      549188 max      549188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549188
Ave neighs/atom = 137.29700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -11106.58    -11106.58   -11264.941   -11264.941    306.36066    306.36066    68538.156    68538.156    87.886285    87.886285 
    5000   -11105.051   -11105.051   -11265.086   -11265.086    309.59903    309.59903    68534.293    68534.293    36.338903    36.338903 
Loop time of 455.686 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.190 ns/day, 126.579 hours/ns, 2.194 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 454.59     | 454.59     | 454.59     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19275    | 0.19275    | 0.19275    |   0.0 |  0.04
Output  | 0.00023079 | 0.00023079 | 0.00023079 |   0.0 |  0.00
Modify  | 0.80266    | 0.80266    | 0.80266    |   0.0 |  0.18
Other   |            | 0.105      |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7117.00 ave        7117 max        7117 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      548980.0 ave      548980 max      548980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548980
Ave neighs/atom = 137.24500
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 = 309.023425007603, Press = 376.764638084958
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11105.051   -11105.051   -11265.086   -11265.086    309.59903    309.59903    68534.293    68534.293    36.338903    36.338903 
    6000   -11104.666   -11104.666   -11268.277   -11268.277    316.51698    316.51698    68534.297    68534.297   -40.472511   -40.472511 
Loop time of 452.981 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.191 ns/day, 125.828 hours/ns, 2.208 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 451.86     | 451.86     | 451.86     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19468    | 0.19468    | 0.19468    |   0.0 |  0.04
Output  | 0.00022696 | 0.00022696 | 0.00022696 |   0.0 |  0.00
Modify  | 0.82382    | 0.82382    | 0.82382    |   0.0 |  0.18
Other   |            | 0.1058     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7142.00 ave        7142 max        7142 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      549118.0 ave      549118 max      549118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549118
Ave neighs/atom = 137.27950
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 = 313.069322380252, Press = 23.0624817907244
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11104.666   -11104.666   -11268.277   -11268.277    316.51698    316.51698    68534.297    68534.297   -40.472511   -40.472511 
    7000   -11098.658   -11098.658   -11262.284   -11262.284    316.54601    316.54601    68509.762    68509.762    596.98346    596.98346 
Loop time of 460.028 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.188 ns/day, 127.786 hours/ns, 2.174 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 458.89     | 458.89     | 458.89     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19782    | 0.19782    | 0.19782    |   0.0 |  0.04
Output  | 0.00022764 | 0.00022764 | 0.00022764 |   0.0 |  0.00
Modify  | 0.8315     | 0.8315     | 0.8315     |   0.0 |  0.18
Other   |            | 0.1069     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7124.00 ave        7124 max        7124 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      549050.0 ave      549050 max      549050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549050
Ave neighs/atom = 137.26250
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 = 313.045504840237, Press = 20.4590395033603
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11098.658   -11098.658   -11262.284   -11262.284    316.54601    316.54601    68509.762    68509.762    596.98346    596.98346 
    8000   -11102.308   -11102.308   -11263.935   -11263.935    312.67794    312.67794     68576.29     68576.29   -457.11798   -457.11798 
Loop time of 462.229 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.187 ns/day, 128.397 hours/ns, 2.163 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 461.08     | 461.08     | 461.08     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19879    | 0.19879    | 0.19879    |   0.0 |  0.04
Output  | 0.00021925 | 0.00021925 | 0.00021925 |   0.0 |  0.00
Modify  | 0.83959    | 0.83959    | 0.83959    |   0.0 |  0.18
Other   |            | 0.1078     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7081.00 ave        7081 max        7081 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      549120.0 ave      549120 max      549120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549120
Ave neighs/atom = 137.28000
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 = 312.927198432804, Press = -9.27270982664793
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11102.308   -11102.308   -11263.935   -11263.935    312.67794    312.67794     68576.29     68576.29   -457.11798   -457.11798 
    9000   -11102.882   -11102.882   -11264.097   -11264.097    311.88245    311.88245    68436.209    68436.209    1547.5979    1547.5979 
Loop time of 403.191 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.214 ns/day, 111.997 hours/ns, 2.480 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 402.22     | 402.22     | 402.22     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17852    | 0.17852    | 0.17852    |   0.0 |  0.04
Output  | 0.00024145 | 0.00024145 | 0.00024145 |   0.0 |  0.00
Modify  | 0.69775    | 0.69775    | 0.69775    |   0.0 |  0.17
Other   |            | 0.09703    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7086.00 ave        7086 max        7086 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      548876.0 ave      548876 max      548876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548876
Ave neighs/atom = 137.21900
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 = 312.965353133887, Press = 10.2551846011442
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11102.882   -11102.882   -11264.097   -11264.097    311.88245    311.88245    68436.209    68436.209    1547.5979    1547.5979 
   10000   -11102.824   -11102.824   -11263.707   -11263.707    311.23981    311.23981    68600.712    68600.712   -799.57336   -799.57336 
Loop time of 453.896 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.190 ns/day, 126.082 hours/ns, 2.203 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 452.78     | 452.78     | 452.78     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19567    | 0.19567    | 0.19567    |   0.0 |  0.04
Output  | 0.00018025 | 0.00018025 | 0.00018025 |   0.0 |  0.00
Modify  | 0.81365    | 0.81365    | 0.81365    |   0.0 |  0.18
Other   |            | 0.1058     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7058.00 ave        7058 max        7058 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      549354.0 ave      549354 max      549354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549354
Ave neighs/atom = 137.33850
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 = 312.992236528848, Press = 1.14553712673919
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11102.824   -11102.824   -11263.707   -11263.707    311.23981    311.23981    68600.712    68600.712   -799.57336   -799.57336 
   11000   -11102.926   -11102.926   -11264.673   -11264.673     312.9098     312.9098    68520.431    68520.431    490.97487    490.97487 
Loop time of 456.156 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.189 ns/day, 126.710 hours/ns, 2.192 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 455.03     | 455.03     | 455.03     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19367    | 0.19367    | 0.19367    |   0.0 |  0.04
Output  | 0.0002298  | 0.0002298  | 0.0002298  |   0.0 |  0.00
Modify  | 0.82319    | 0.82319    | 0.82319    |   0.0 |  0.18
Other   |            | 0.1063     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7061.00 ave        7061 max        7061 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      548784.0 ave      548784 max      548784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548784
Ave neighs/atom = 137.19600
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 = 312.770519223276, Press = 4.56325858274391
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11102.926   -11102.926   -11264.673   -11264.673     312.9098     312.9098    68520.431    68520.431    490.97487    490.97487 
   12000   -11096.519   -11096.519   -11262.632   -11262.632    321.35753    321.35753    68598.137    68598.137   -615.13759   -615.13759 
Loop time of 459.207 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.188 ns/day, 127.558 hours/ns, 2.178 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 458.07     | 458.07     | 458.07     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19461    | 0.19461    | 0.19461    |   0.0 |  0.04
Output  | 0.0001797  | 0.0001797  | 0.0001797  |   0.0 |  0.00
Modify  | 0.83796    | 0.83796    | 0.83796    |   0.0 |  0.18
Other   |            | 0.1069     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7164.00 ave        7164 max        7164 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      549108.0 ave      549108 max      549108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549108
Ave neighs/atom = 137.27700
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 = 312.926082032411, Press = 1.18005759568576
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11096.519   -11096.519   -11262.632   -11262.632    321.35753    321.35753    68598.137    68598.137   -615.13759   -615.13759 
   13000   -11099.699   -11099.699   -11264.111   -11264.111    318.06605    318.06605     68513.31     68513.31    665.95715    665.95715 
Loop time of 462.882 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.187 ns/day, 128.578 hours/ns, 2.160 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 461.73     | 461.73     | 461.73     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19916    | 0.19916    | 0.19916    |   0.0 |  0.04
Output  | 0.00017866 | 0.00017866 | 0.00017866 |   0.0 |  0.00
Modify  | 0.83967    | 0.83967    | 0.83967    |   0.0 |  0.18
Other   |            | 0.1081     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7123.00 ave        7123 max        7123 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      549018.0 ave      549018 max      549018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549018
Ave neighs/atom = 137.25450
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 = 313.097413289791, Press = 6.53030527979895
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11099.699   -11099.699   -11264.111   -11264.111    318.06605    318.06605     68513.31     68513.31    665.95715    665.95715 
   14000   -11104.585   -11104.585   -11266.449   -11266.449    313.13792    313.13792    68623.336    68623.336   -1032.7666   -1032.7666 
Loop time of 401.327 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.215 ns/day, 111.480 hours/ns, 2.492 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 400.36     | 400.36     | 400.36     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18202    | 0.18202    | 0.18202    |   0.0 |  0.05
Output  | 0.00018168 | 0.00018168 | 0.00018168 |   0.0 |  0.00
Modify  | 0.69107    | 0.69107    | 0.69107    |   0.0 |  0.17
Other   |            | 0.09679    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7217.00 ave        7217 max        7217 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      549164.0 ave      549164 max      549164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549164
Ave neighs/atom = 137.29100
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 = 313.116099711166, Press = 0.616002241115334
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11104.585   -11104.585   -11266.449   -11266.449    313.13792    313.13792    68623.336    68623.336   -1032.7666   -1032.7666 
   15000   -11102.335   -11102.335    -11265.57    -11265.57    315.78909    315.78909    68502.869    68502.869    709.80668    709.80668 
Loop time of 452.915 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.191 ns/day, 125.810 hours/ns, 2.208 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 451.79     | 451.79     | 451.79     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19438    | 0.19438    | 0.19438    |   0.0 |  0.04
Output  | 0.00048796 | 0.00048796 | 0.00048796 |   0.0 |  0.00
Modify  | 0.81955    | 0.81955    | 0.81955    |   0.0 |  0.18
Other   |            | 0.1079     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7083.00 ave        7083 max        7083 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      548860.0 ave      548860 max      548860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548860
Ave neighs/atom = 137.21500
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 = 313.130406464296, Press = 2.06284340283797
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11102.335   -11102.335    -11265.57    -11265.57    315.78909    315.78909    68502.869    68502.869    709.80668    709.80668 
   16000   -11102.874   -11102.874   -11263.453   -11263.453    310.65154    310.65154     68591.36     68591.36   -542.83943   -542.83943 
Loop time of 448.497 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.582 hours/ns, 2.230 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 447.4      | 447.4      | 447.4      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19222    | 0.19222    | 0.19222    |   0.0 |  0.04
Output  | 0.00018303 | 0.00018303 | 0.00018303 |   0.0 |  0.00
Modify  | 0.79918    | 0.79918    | 0.79918    |   0.0 |  0.18
Other   |            | 0.1057     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7056.00 ave        7056 max        7056 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      549244.0 ave      549244 max      549244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549244
Ave neighs/atom = 137.31100
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 = 313.2110780601, Press = 5.10706102732827
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11102.874   -11102.874   -11263.453   -11263.453    310.65154    310.65154     68591.36     68591.36   -542.83943   -542.83943 
   17000   -11101.072   -11101.072   -11263.679   -11263.679    314.57351    314.57351    68541.915    68541.915    20.418365    20.418365 
Loop time of 412.762 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.209 ns/day, 114.656 hours/ns, 2.423 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 411.76     | 411.76     | 411.76     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17919    | 0.17919    | 0.17919    |   0.0 |  0.04
Output  | 0.00018247 | 0.00018247 | 0.00018247 |   0.0 |  0.00
Modify  | 0.72616    | 0.72616    | 0.72616    |   0.0 |  0.18
Other   |            | 0.1004     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7040.00 ave        7040 max        7040 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      548816.0 ave      548816 max      548816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548816
Ave neighs/atom = 137.20400
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 = 313.283949770281, Press = 1.31443205840499
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.473 | 5.473 | 5.473 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11101.072   -11101.072   -11263.679   -11263.679    314.57351    314.57351    68541.915    68541.915    20.418365    20.418365 
   18000   -11104.647   -11104.647   -11267.126   -11267.126    314.32659    314.32659    68566.577    68566.577   -263.28795   -263.28795 
Loop time of 463.949 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.186 ns/day, 128.875 hours/ns, 2.155 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 462.81     | 462.81     | 462.81     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2005     | 0.2005     | 0.2005     |   0.0 |  0.04
Output  | 0.00024996 | 0.00024996 | 0.00024996 |   0.0 |  0.00
Modify  | 0.8342     | 0.8342     | 0.8342     |   0.0 |  0.18
Other   |            | 0.1088     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7138.00 ave        7138 max        7138 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      549004.0 ave      549004 max      549004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 549004
Ave neighs/atom = 137.25100
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 = 313.253376698016, Press = 3.63227605507493
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.2
  ghost atom cutoff = 8.2
  binsize = 4.1, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.2
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.474 | 5.474 | 5.474 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -11104.647   -11104.647   -11267.126   -11267.126    314.32659    314.32659    68566.577    68566.577   -263.28795   -263.28795 
   19000   -11106.316   -11106.316    -11265.74    -11265.74    308.41521    308.41521    68523.708    68523.708    453.23185    453.23185 
Loop time of 431.253 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.200 ns/day, 119.793 hours/ns, 2.319 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 430.19     | 430.19     | 430.19     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18964    | 0.18964    | 0.18964    |   0.0 |  0.04
Output  | 0.00022606 | 0.00022606 | 0.00022606 |   0.0 |  0.00
Modify  | 0.77147    | 0.77147    | 0.77147    |   0.0 |  0.18
Other   |            | 0.1024     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7197.00 ave        7197 max        7197 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      548886.0 ave      548886 max      548886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 548886
Ave neighs/atom = 137.22150
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
68546.8765376842

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0