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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.613315634429455*${_u_distance}
variable latticeconst_converted equal 3.613315634429455*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331563442945
Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156)
  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 (36.133156 36.133156 36.133156)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeWirthShim_2005_FeCu__MO_063626065437_002
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47175.6291336593    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*1*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6291336593*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6291336593 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_063626065437_002#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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -13998.129     -13998.129     -14160         -14160          313.15         313.15         47175.629      47175.629      3664.9744      3664.9744    
      1000  -13827.921     -13827.921     -13993.569     -13993.569      320.45756      320.45756      48028.204      48028.204     -1241.1992     -1241.1992    
Loop time of 194.321 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.445 ns/day, 53.978 hours/ns, 5.146 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    | 193.42     | 193.42     | 193.42     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14184    | 0.14184    | 0.14184    |   0.0 |  0.07
Output  | 0.00024815 | 0.00024815 | 0.00024815 |   0.0 |  0.00
Modify  | 0.65595    | 0.65595    | 0.65595    |   0.0 |  0.34
Other   |            | 0.09861    |            |       |  0.05

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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13827.921     -13827.921     -13993.569     -13993.569      320.45756      320.45756      48028.204      48028.204     -1241.1992     -1241.1992    
      2000  -13839.016     -13839.016     -14001.672     -14001.672      314.66873      314.66873      47992.242      47992.242     -1071.7593     -1071.7593    
Loop time of 199.785 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.496 hours/ns, 5.005 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 198.9      | 198.9      | 198.9      |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14071    | 0.14071    | 0.14071    |   0.0 |  0.07
Output  | 0.00027376 | 0.00027376 | 0.00027376 |   0.0 |  0.00
Modify  | 0.64223    | 0.64223    | 0.64223    |   0.0 |  0.32
Other   |            | 0.09846    |            |       |  0.05

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:       310706 ave      310706 max      310706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310706
Ave neighs/atom = 77.6765
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13839.016     -13839.016     -14001.672     -14001.672      314.66873      314.66873      47992.242      47992.242     -1071.7593     -1071.7593    
      3000  -13835.771     -13835.771     -14001.546     -14001.546      320.70365      320.70365      47954.874      47954.874      240.85354      240.85354    
Loop time of 200.17 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.603 hours/ns, 4.996 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.29     | 199.29     | 199.29     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14111    | 0.14111    | 0.14111    |   0.0 |  0.07
Output  | 0.00023734 | 0.00023734 | 0.00023734 |   0.0 |  0.00
Modify  | 0.64163    | 0.64163    | 0.64163    |   0.0 |  0.32
Other   |            | 0.0988     |            |       |  0.05

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:       310966 ave      310966 max      310966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310966
Ave neighs/atom = 77.7415
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13835.771     -13835.771     -14001.546     -14001.546      320.70365      320.70365      47954.874      47954.874      240.85354      240.85354    
      4000  -13835.538     -13835.538     -13997.886     -13997.886      314.07445      314.07445      47999.191      47999.191     -776.20431     -776.20431    
Loop time of 200.032 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.564 hours/ns, 4.999 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.15     | 199.15     | 199.15     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14163    | 0.14163    | 0.14163    |   0.0 |  0.07
Output  | 0.00023536 | 0.00023536 | 0.00023536 |   0.0 |  0.00
Modify  | 0.64265    | 0.64265    | 0.64265    |   0.0 |  0.32
Other   |            | 0.09829    |            |       |  0.05

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:       310950 ave      310950 max      310950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310950
Ave neighs/atom = 77.7375
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13835.538     -13835.538     -13997.886     -13997.886      314.07445      314.07445      47999.191      47999.191     -776.20431     -776.20431    
      5000  -13839.845     -13839.845     -13996.818     -13996.818      303.67417      303.67417      47969.938      47969.938      163.71633      163.71633    
Loop time of 199.875 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.521 hours/ns, 5.003 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 198.99     | 198.99     | 198.99     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14248    | 0.14248    | 0.14248    |   0.0 |  0.07
Output  | 0.00023443 | 0.00023443 | 0.00023443 |   0.0 |  0.00
Modify  | 0.64587    | 0.64587    | 0.64587    |   0.0 |  0.32
Other   |            | 0.09823    |            |       |  0.05

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:       310846 ave      310846 max      310846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310846
Ave neighs/atom = 77.7115
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 = 312.886415490978, Press = -328.473751369126
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13839.845     -13839.845     -13996.818     -13996.818      303.67417      303.67417      47969.938      47969.938      163.71633      163.71633    
      6000  -13832.257     -13832.257     -13998.425     -13998.425      321.46282      321.46282      47949.822      47949.822      792.22354      792.22354    
Loop time of 200.321 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.431 ns/day, 55.645 hours/ns, 4.992 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.41     | 199.41     | 199.41     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14143    | 0.14143    | 0.14143    |   0.0 |  0.07
Output  | 0.00019042 | 0.00019042 | 0.00019042 |   0.0 |  0.00
Modify  | 0.66911    | 0.66911    | 0.66911    |   0.0 |  0.33
Other   |            | 0.09749    |            |       |  0.05

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:       311044 ave      311044 max      311044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311044
Ave neighs/atom = 77.761
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 = 312.488081505022, Press = -5.77661708012944
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13832.257     -13832.257     -13998.425     -13998.425      321.46282      321.46282      47949.822      47949.822      792.22354      792.22354    
      7000  -13839.916     -13839.916     -13998.644     -13998.644      307.07113      307.07113      47990.871      47990.871     -555.10548     -555.10548    
Loop time of 200.137 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.594 hours/ns, 4.997 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.23     | 199.23     | 199.23     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14045    | 0.14045    | 0.14045    |   0.0 |  0.07
Output  | 0.00019153 | 0.00019153 | 0.00019153 |   0.0 |  0.00
Modify  | 0.66775    | 0.66775    | 0.66775    |   0.0 |  0.33
Other   |            | 0.0986     |            |       |  0.05

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:       311084 ave      311084 max      311084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311084
Ave neighs/atom = 77.771
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 = 312.919461814407, Press = 6.33443802077375
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13839.916     -13839.916     -13998.644     -13998.644      307.07113      307.07113      47990.871      47990.871     -555.10548     -555.10548    
      8000  -13838.151     -13838.151     -13998.326     -13998.326      309.87025      309.87025      48025.588      48025.588     -1624.4249     -1624.4249    
Loop time of 199.923 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.534 hours/ns, 5.002 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.02     | 199.02     | 199.02     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14029    | 0.14029    | 0.14029    |   0.0 |  0.07
Output  | 0.00019428 | 0.00019428 | 0.00019428 |   0.0 |  0.00
Modify  | 0.6693     | 0.6693     | 0.6693     |   0.0 |  0.33
Other   |            | 0.09829    |            |       |  0.05

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:       311064 ave      311064 max      311064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311064
Ave neighs/atom = 77.766
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 = 313.081594631007, Press = -29.1114128409692
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13838.151     -13838.151     -13998.326     -13998.326      309.87025      309.87025      48025.588      48025.588     -1624.4249     -1624.4249    
      9000  -13831.937     -13831.937     -13994.099     -13994.099      313.71152      313.71152      47901.848      47901.848      2548.8755      2548.8755    
Loop time of 200.013 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.559 hours/ns, 5.000 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.1      | 199.1      | 199.1      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14305    | 0.14305    | 0.14305    |   0.0 |  0.07
Output  | 0.00019476 | 0.00019476 | 0.00019476 |   0.0 |  0.00
Modify  | 0.67032    | 0.67032    | 0.67032    |   0.0 |  0.34
Other   |            | 0.09841    |            |       |  0.05

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:       310724 ave      310724 max      310724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310724
Ave neighs/atom = 77.681
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 = 313.445855510498, Press = -2.21841775993128
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13831.937     -13831.937     -13994.099     -13994.099      313.71152      313.71152      47901.848      47901.848      2548.8755      2548.8755    
     10000  -13838.576     -13838.576     -13999.095     -13999.095      310.53421      310.53421      47969.812      47969.812     -35.989055     -35.989055    
Loop time of 200.444 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.431 ns/day, 55.679 hours/ns, 4.989 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.53     | 199.53     | 199.53     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14148    | 0.14148    | 0.14148    |   0.0 |  0.07
Output  | 0.00019123 | 0.00019123 | 0.00019123 |   0.0 |  0.00
Modify  | 0.67086    | 0.67086    | 0.67086    |   0.0 |  0.33
Other   |            | 0.09857    |            |       |  0.05

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:       310874 ave      310874 max      310874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310874
Ave neighs/atom = 77.7185
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 = 313.656547040862, Press = 1.43515095317375
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13838.576     -13838.576     -13999.095     -13999.095      310.53421      310.53421      47969.812      47969.812     -35.989055     -35.989055    
     11000  -13834.685     -13834.685     -13995.175     -13995.175      310.48047      310.48047      48005.271      48005.271     -661.74496     -661.74496    
Loop time of 200.031 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.564 hours/ns, 4.999 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    | 199.12     | 199.12     | 199.12     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14183    | 0.14183    | 0.14183    |   0.0 |  0.07
Output  | 0.00019099 | 0.00019099 | 0.00019099 |   0.0 |  0.00
Modify  | 0.66844    | 0.66844    | 0.66844    |   0.0 |  0.33
Other   |            | 0.09811    |            |       |  0.05

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:       311008 ave      311008 max      311008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311008
Ave neighs/atom = 77.752
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 = 313.703426603569, Press = -4.67218267232883
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13834.685     -13834.685     -13995.175     -13995.175      310.48047      310.48047      48005.271      48005.271     -661.74496     -661.74496    
     12000  -13835.939     -13835.939     -13997.016     -13997.016      311.61544      311.61544      47956.139      47956.139      526.18396      526.18396    
Loop time of 199.814 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.504 hours/ns, 5.005 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 198.91     | 198.91     | 198.91     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14094    | 0.14094    | 0.14094    |   0.0 |  0.07
Output  | 0.00019307 | 0.00019307 | 0.00019307 |   0.0 |  0.00
Modify  | 0.66813    | 0.66813    | 0.66813    |   0.0 |  0.33
Other   |            | 0.09796    |            |       |  0.05

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:       310886 ave      310886 max      310886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310886
Ave neighs/atom = 77.7215
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 = 313.381900193661, Press = -5.00177953604301
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13835.939     -13835.939     -13997.016     -13997.016      311.61544      311.61544      47956.139      47956.139      526.18396      526.18396    
     13000  -13837.688     -13837.688     -13999.169     -13999.169      312.3953       312.3953       47966.739      47966.739      43.076237      43.076237    
Loop time of 200.002 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.556 hours/ns, 5.000 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.09     | 199.09     | 199.09     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14252    | 0.14252    | 0.14252    |   0.0 |  0.07
Output  | 0.00019487 | 0.00019487 | 0.00019487 |   0.0 |  0.00
Modify  | 0.66873    | 0.66873    | 0.66873    |   0.0 |  0.33
Other   |            | 0.09843    |            |       |  0.05

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:       310904 ave      310904 max      310904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310904
Ave neighs/atom = 77.726
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 = 313.37478557304, Press = 1.0127091376332
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13837.688     -13837.688     -13999.169     -13999.169      312.3953       312.3953       47966.739      47966.739      43.076237      43.076237    
     14000  -13835.928     -13835.928     -13995.684     -13995.684      309.05968      309.05968      48019.962      48019.962     -1006.1892     -1006.1892    
Loop time of 200.19 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.608 hours/ns, 4.995 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    | 199.28     | 199.28     | 199.28     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14049    | 0.14049    | 0.14049    |   0.0 |  0.07
Output  | 0.00051154 | 0.00051154 | 0.00051154 |   0.0 |  0.00
Modify  | 0.67037    | 0.67037    | 0.67037    |   0.0 |  0.33
Other   |            | 0.09791    |            |       |  0.05

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:       310876 ave      310876 max      310876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310876
Ave neighs/atom = 77.719
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 = 313.495485741934, Press = -4.28793422641235
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13835.928     -13835.928     -13995.684     -13995.684      309.05968      309.05968      48019.962      48019.962     -1006.1892     -1006.1892    
     15000  -13837.223     -13837.223     -13996         -13996          307.16487      307.16487      47911.204      47911.204      2060.2766      2060.2766    
Loop time of 200.07 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.575 hours/ns, 4.998 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    | 199.16     | 199.16     | 199.16     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14168    | 0.14168    | 0.14168    |   0.0 |  0.07
Output  | 0.00019211 | 0.00019211 | 0.00019211 |   0.0 |  0.00
Modify  | 0.67066    | 0.67066    | 0.67066    |   0.0 |  0.34
Other   |            | 0.0971     |            |       |  0.05

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:       310874 ave      310874 max      310874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310874
Ave neighs/atom = 77.7185
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 = 313.565755034126, Press = -5.64085902612336
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13837.223     -13837.223     -13996         -13996          307.16487      307.16487      47911.204      47911.204      2060.2766      2060.2766    
     16000  -13835.734     -13835.734     -13997.235     -13997.235      312.43581      312.43581      47956.615      47956.615      664.58092      664.58092    
Loop time of 200.11 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.586 hours/ns, 4.997 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    | 199.2      | 199.2      | 199.2      |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14177    | 0.14177    | 0.14177    |   0.0 |  0.07
Output  | 0.00019582 | 0.00019582 | 0.00019582 |   0.0 |  0.00
Modify  | 0.66904    | 0.66904    | 0.66904    |   0.0 |  0.33
Other   |            | 0.09746    |            |       |  0.05

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:       311016 ave      311016 max      311016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311016
Ave neighs/atom = 77.754
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 = 313.525779537709, Press = 3.26591524314574
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13835.734     -13835.734     -13997.235     -13997.235      312.43581      312.43581      47956.615      47956.615      664.58092      664.58092    
     17000  -13836.723     -13836.723     -13998.086     -13998.086      312.16809      312.16809      47993.051      47993.051     -562.7796      -562.7796     
Loop time of 200.225 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.618 hours/ns, 4.994 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    | 199.32     | 199.32     | 199.32     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14124    | 0.14124    | 0.14124    |   0.0 |  0.07
Output  | 0.00019057 | 0.00019057 | 0.00019057 |   0.0 |  0.00
Modify  | 0.66966    | 0.66966    | 0.66966    |   0.0 |  0.33
Other   |            | 0.09743    |            |       |  0.05

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:       311000 ave      311000 max      311000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311000
Ave neighs/atom = 77.75
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 = 313.422847541068, Press = -2.40528841204133
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13836.723     -13836.723     -13998.086     -13998.086      312.16809      312.16809      47993.051      47993.051     -562.7796      -562.7796     
     18000  -13836.57      -13836.57      -14000.795     -14000.795      317.70324      317.70324      47962.422      47962.422      54.366411      54.366411    
Loop time of 200.324 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.431 ns/day, 55.646 hours/ns, 4.992 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    | 199.41     | 199.41     | 199.41     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1419     | 0.1419     | 0.1419     |   0.0 |  0.07
Output  | 0.00019694 | 0.00019694 | 0.00019694 |   0.0 |  0.00
Modify  | 0.67005    | 0.67005    | 0.67005    |   0.0 |  0.33
Other   |            | 0.09707    |            |       |  0.05

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:       310910 ave      310910 max      310910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310910
Ave neighs/atom = 77.7275
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 = 313.503784598834, Press = -2.29785809306916
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13836.57      -13836.57      -14000.795     -14000.795      317.70324      317.70324      47962.422      47962.422      54.366411      54.366411    
     19000  -13835.995     -13835.995     -13999.572     -13999.572      316.44995      316.44995      47964.391      47964.391      143.08009      143.08009    
Loop time of 212.884 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.406 ns/day, 59.135 hours/ns, 4.697 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    | 211.89     | 211.89     | 211.89     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15493    | 0.15493    | 0.15493    |   0.0 |  0.07
Output  | 0.00023436 | 0.00023436 | 0.00023436 |   0.0 |  0.00
Modify  | 0.74139    | 0.74139    | 0.74139    |   0.0 |  0.35
Other   |            | 0.09996    |            |       |  0.05

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:       310962 ave      310962 max      310962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310962
Ave neighs/atom = 77.7405
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 = 313.454625460113, Press = 0.165833064092796
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -13835.995     -13835.995     -13999.572     -13999.572      316.44995      316.44995      47964.391      47964.391      143.08009      143.08009    
     20000  -13838.262     -13838.262     -13999.897     -13999.897      312.69234      312.69234      47992.238      47992.238     -742.24943     -742.24943    
Loop time of 227.262 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.380 ns/day, 63.128 hours/ns, 4.400 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    | 226.21     | 226.21     | 226.21     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15857    | 0.15857    | 0.15857    |   0.0 |  0.07
Output  | 0.00024292 | 0.00024292 | 0.00024292 |   0.0 |  0.00
Modify  | 0.78697    | 0.78697    | 0.78697    |   0.0 |  0.35
Other   |            | 0.1028     |            |       |  0.05

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:       311012 ave      311012 max      311012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311012
Ave neighs/atom = 77.753
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 = 313.346317024808, Press = -1.21043820497716
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -13838.262     -13838.262     -13999.897     -13999.897      312.69234      312.69234      47992.238      47992.238     -742.24943     -742.24943    
     21000  -13839.436     -13839.436     -13997.823     -13997.823      306.41172      306.41172      47950.285      47950.285      680.31628      680.31628    
Loop time of 238.941 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.362 ns/day, 66.372 hours/ns, 4.185 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    | 237.83     | 237.83     | 237.83     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16462    | 0.16462    | 0.16462    |   0.0 |  0.07
Output  | 0.00030204 | 0.00030204 | 0.00030204 |   0.0 |  0.00
Modify  | 0.83498    | 0.83498    | 0.83498    |   0.0 |  0.35
Other   |            | 0.1071     |            |       |  0.04

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:       310912 ave      310912 max      310912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310912
Ave neighs/atom = 77.728
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 = 313.284912541934, Press = -2.87803576265784
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -13839.436     -13839.436     -13997.823     -13997.823      306.41172      306.41172      47950.285      47950.285      680.31628      680.31628    
     22000  -13833.579     -13833.579     -14000.917     -14000.917      323.7278       323.7278       47940.998      47940.998      814.96456      814.96456    
Loop time of 239.576 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.361 ns/day, 66.549 hours/ns, 4.174 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    | 238.47     | 238.47     | 238.47     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1638     | 0.1638     | 0.1638     |   0.0 |  0.07
Output  | 0.00033258 | 0.00033258 | 0.00033258 |   0.0 |  0.00
Modify  | 0.83958    | 0.83958    | 0.83958    |   0.0 |  0.35
Other   |            | 0.1073     |            |       |  0.04

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:       310990 ave      310990 max      310990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310990
Ave neighs/atom = 77.7475
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 = 313.195003984406, Press = 0.5732632690261
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -13833.579     -13833.579     -14000.917     -14000.917      323.7278       323.7278       47940.998      47940.998      814.96456      814.96456    
     23000  -13839.068     -13839.068     -13999.642     -13999.642      310.64174      310.64174      48008.683      48008.683     -1182.1819     -1182.1819    
Loop time of 239.303 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.361 ns/day, 66.473 hours/ns, 4.179 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    | 238.19     | 238.19     | 238.19     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16571    | 0.16571    | 0.16571    |   0.0 |  0.07
Output  | 0.00019625 | 0.00019625 | 0.00019625 |   0.0 |  0.00
Modify  | 0.84025    | 0.84025    | 0.84025    |   0.0 |  0.35
Other   |            | 0.1072     |            |       |  0.04

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:       311064 ave      311064 max      311064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311064
Ave neighs/atom = 77.766
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
47972.7102018471

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0