# 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 2.863657340407371*${_u_distance}
variable latticeconst_converted equal 2.863657340407371*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86365734040737
Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

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

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeJang_2007_FeH__MO_095610951957_002
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23483.5175609808    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5175609808/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5175609808/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23483.5175609808/(1*1*${_u_distance})
variable      V0_metal equal 23483.5175609808/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23483.5175609808*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23483.5175609808 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_095610951957_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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -8499.0849     -8499.0849     -8580          -8580           313.15         313.15         23483.518      23483.518      3680.3085      3680.3085    
      1000  -8414.1219     -8414.1219     -8492.0814     -8492.0814      301.71133      301.71133      23712.672      23712.672      2523.2822      2523.2822    
Loop time of 101.755 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.849 ns/day, 28.265 hours/ns, 9.827 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    | 101.25     | 101.25     | 101.25     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07791    | 0.07791    | 0.07791    |   0.0 |  0.08
Output  | 0.00026214 | 0.00026214 | 0.00026214 |   0.0 |  0.00
Modify  | 0.37085    | 0.37085    | 0.37085    |   0.0 |  0.36
Other   |            | 0.05783    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -8414.1219     -8414.1219     -8492.0814     -8492.0814      301.71133      301.71133      23712.672      23712.672      2523.2822      2523.2822    
      2000  -8414.8534     -8414.8534     -8494.1062     -8494.1062      306.71653      306.71653      23745.579      23745.579     -78.206897     -78.206897    
Loop time of 111.848 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.772 ns/day, 31.069 hours/ns, 8.941 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    | 111.3      | 111.3      | 111.3      |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081629   | 0.081629   | 0.081629   |   0.0 |  0.07
Output  | 0.00020953 | 0.00020953 | 0.00020953 |   0.0 |  0.00
Modify  | 0.40137    | 0.40137    | 0.40137    |   0.0 |  0.36
Other   |            | 0.06134    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2965 ave        2965 max        2965 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:       116972 ave      116972 max      116972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116972
Ave neighs/atom = 58.486
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -8414.8534     -8414.8534     -8494.1062     -8494.1062      306.71653      306.71653      23745.579      23745.579     -78.206897     -78.206897    
      3000  -8416.0672     -8416.0672     -8493.0456     -8493.0456      297.91456      297.91456      23762.447      23762.447     -1170.6209     -1170.6209    
Loop time of 100.116 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.863 ns/day, 27.810 hours/ns, 9.988 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    | 99.64      | 99.64      | 99.64      |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074262   | 0.074262   | 0.074262   |   0.0 |  0.07
Output  | 0.00021133 | 0.00021133 | 0.00021133 |   0.0 |  0.00
Modify  | 0.34552    | 0.34552    | 0.34552    |   0.0 |  0.35
Other   |            | 0.05665    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2958 ave        2958 max        2958 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:       116838 ave      116838 max      116838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116838
Ave neighs/atom = 58.419
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -8416.0672     -8416.0672     -8493.0456     -8493.0456      297.91456      297.91456      23762.447      23762.447     -1170.6209     -1170.6209    
      4000  -8413.353      -8413.353      -8496.8365     -8496.8365      323.08976      323.08976      23761.459      23761.459     -1412.6949     -1412.6949    
Loop time of 98.3482 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.879 ns/day, 27.319 hours/ns, 10.168 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    | 97.882     | 97.882     | 97.882     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073506   | 0.073506   | 0.073506   |   0.0 |  0.07
Output  | 0.00021153 | 0.00021153 | 0.00021153 |   0.0 |  0.00
Modify  | 0.33664    | 0.33664    | 0.33664    |   0.0 |  0.34
Other   |            | 0.05586    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2968 ave        2968 max        2968 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:       116784 ave      116784 max      116784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116784
Ave neighs/atom = 58.392
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -8413.353      -8413.353      -8496.8365     -8496.8365      323.08976      323.08976      23761.459      23761.459     -1412.6949     -1412.6949    
      5000  -8416.5576     -8416.5576     -8495.3883     -8495.3883      305.0827       305.0827       23742.993      23742.993     -88.170994     -88.170994    
Loop time of 98.4143 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.878 ns/day, 27.337 hours/ns, 10.161 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    | 97.947     | 97.947     | 97.947     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073068   | 0.073068   | 0.073068   |   0.0 |  0.07
Output  | 0.00016904 | 0.00016904 | 0.00016904 |   0.0 |  0.00
Modify  | 0.33793    | 0.33793    | 0.33793    |   0.0 |  0.34
Other   |            | 0.05592    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2951 ave        2951 max        2951 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:       116782 ave      116782 max      116782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116782
Ave neighs/atom = 58.391
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 = 314.826563512018, Press = 1065.60938758754
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -8416.5576     -8416.5576     -8495.3883     -8495.3883      305.0827       305.0827       23742.993      23742.993     -88.170994     -88.170994    
      6000  -8414.2285     -8414.2285     -8495.7759     -8495.7759      315.59681      315.59681      23712.467      23712.467      1980.5313      1980.5313    
Loop time of 98.4312 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.878 ns/day, 27.342 hours/ns, 10.159 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    | 97.945     | 97.945     | 97.945     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07307    | 0.07307    | 0.07307    |   0.0 |  0.07
Output  | 0.00020777 | 0.00020777 | 0.00020777 |   0.0 |  0.00
Modify  | 0.35769    | 0.35769    | 0.35769    |   0.0 |  0.36
Other   |            | 0.05496    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2953 ave        2953 max        2953 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:       116752 ave      116752 max      116752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116752
Ave neighs/atom = 58.376
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 = 311.809320417695, Press = 138.897558232812
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -8414.2285     -8414.2285     -8495.7759     -8495.7759      315.59681      315.59681      23712.467      23712.467      1980.5313      1980.5313    
      7000  -8416.8172     -8416.8172     -8495.4712     -8495.4712      304.3992       304.3992       23696.018      23696.018      3117.0464      3117.0464    
Loop time of 98.4006 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.878 ns/day, 27.333 hours/ns, 10.163 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    | 97.914     | 97.914     | 97.914     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073187   | 0.073187   | 0.073187   |   0.0 |  0.07
Output  | 0.00020327 | 0.00020327 | 0.00020327 |   0.0 |  0.00
Modify  | 0.35725    | 0.35725    | 0.35725    |   0.0 |  0.36
Other   |            | 0.05572    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2963 ave        2963 max        2963 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:       116788 ave      116788 max      116788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116788
Ave neighs/atom = 58.394
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 = 312.475653937474, Press = 41.5205584123773
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -8416.8172     -8416.8172     -8495.4712     -8495.4712      304.3992       304.3992       23696.018      23696.018      3117.0464      3117.0464    
      8000  -8411.5449     -8411.5449     -8494.778      -8494.778       322.12072      322.12072      23734.003      23734.003      931.97867      931.97867    
Loop time of 105.582 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.818 ns/day, 29.328 hours/ns, 9.471 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    | 105.05     | 105.05     | 105.05     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077238   | 0.077238   | 0.077238   |   0.0 |  0.07
Output  | 0.00016812 | 0.00016812 | 0.00016812 |   0.0 |  0.00
Modify  | 0.39346    | 0.39346    | 0.39346    |   0.0 |  0.37
Other   |            | 0.05853    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2957 ave        2957 max        2957 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:       116888 ave      116888 max      116888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116888
Ave neighs/atom = 58.444
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 = 313.288139820609, Press = 16.3270364540904
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -8411.5449     -8411.5449     -8494.778      -8494.778       322.12072      322.12072      23734.003      23734.003      931.97867      931.97867    
      9000  -8415.9759     -8415.9759     -8496.4591     -8496.4591      311.47823      311.47823      23733.12       23733.12       609.23655      609.23655    
Loop time of 98.5096 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.877 ns/day, 27.364 hours/ns, 10.151 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    | 98.017     | 98.017     | 98.017     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073484   | 0.073484   | 0.073484   |   0.0 |  0.07
Output  | 0.00017103 | 0.00017103 | 0.00017103 |   0.0 |  0.00
Modify  | 0.36392    | 0.36392    | 0.36392    |   0.0 |  0.37
Other   |            | 0.055      |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2949 ave        2949 max        2949 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:       116792 ave      116792 max      116792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116792
Ave neighs/atom = 58.396
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 = 313.473848338737, Press = 10.3045192017734
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -8415.9759     -8415.9759     -8496.4591     -8496.4591      311.47823      311.47823      23733.12       23733.12       609.23655      609.23655    
     10000  -8415.7979     -8415.7979     -8496.1675     -8496.1675      311.0384       311.0384       23747.534      23747.534     -546.38645     -546.38645    
Loop time of 98.5874 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.876 ns/day, 27.385 hours/ns, 10.143 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    | 98.1       | 98.1       | 98.1       |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074512   | 0.074512   | 0.074512   |   0.0 |  0.08
Output  | 0.00017051 | 0.00017051 | 0.00017051 |   0.0 |  0.00
Modify  | 0.35723    | 0.35723    | 0.35723    |   0.0 |  0.36
Other   |            | 0.05572    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2970 ave        2970 max        2970 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:       116778 ave      116778 max      116778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116778
Ave neighs/atom = 58.389
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 = 313.452840365863, Press = 4.98568676766315
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -8415.7979     -8415.7979     -8496.1675     -8496.1675      311.0384       311.0384       23747.534      23747.534     -546.38645     -546.38645    
     11000  -8413.7992     -8413.7992     -8496.1685     -8496.1685      318.77777      318.77777      23775.257      23775.257     -2352.2141     -2352.2141    
Loop time of 98.5865 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.876 ns/day, 27.385 hours/ns, 10.143 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    | 98.1       | 98.1       | 98.1       |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073632   | 0.073632   | 0.073632   |   0.0 |  0.07
Output  | 0.00016903 | 0.00016903 | 0.00016903 |   0.0 |  0.00
Modify  | 0.35772    | 0.35772    | 0.35772    |   0.0 |  0.36
Other   |            | 0.055      |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2964 ave        2964 max        2964 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:       116808 ave      116808 max      116808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116808
Ave neighs/atom = 58.404
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 = 313.435610724318, Press = 3.55395100323551
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -8413.7992     -8413.7992     -8496.1685     -8496.1685      318.77777      318.77777      23775.257      23775.257     -2352.2141     -2352.2141    
     12000  -8415.391      -8415.391      -8495.3817     -8495.3817      309.57243      309.57243      23787.979      23787.979     -3198.9044     -3198.9044    
Loop time of 98.2912 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.879 ns/day, 27.303 hours/ns, 10.174 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    | 97.804     | 97.804     | 97.804     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073794   | 0.073794   | 0.073794   |   0.0 |  0.08
Output  | 0.00017087 | 0.00017087 | 0.00017087 |   0.0 |  0.00
Modify  | 0.35759    | 0.35759    | 0.35759    |   0.0 |  0.36
Other   |            | 0.05579    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2959 ave        2959 max        2959 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:       116750 ave      116750 max      116750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116750
Ave neighs/atom = 58.375
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 = 313.31498758307, Press = 10.4477202843568
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -8415.391      -8415.391      -8495.3817     -8495.3817      309.57243      309.57243      23787.979      23787.979     -3198.9044     -3198.9044    
     13000  -8415.8885     -8415.8885     -8495.5755     -8495.5755      308.39684      308.39684      23757.233      23757.233     -972.51208     -972.51208    
Loop time of 98.4725 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.877 ns/day, 27.353 hours/ns, 10.155 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    | 97.987     | 97.987     | 97.987     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073168   | 0.073168   | 0.073168   |   0.0 |  0.07
Output  | 0.00020132 | 0.00020132 | 0.00020132 |   0.0 |  0.00
Modify  | 0.35697    | 0.35697    | 0.35697    |   0.0 |  0.36
Other   |            | 0.05533    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2952 ave        2952 max        2952 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:       116742 ave      116742 max      116742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116742
Ave neighs/atom = 58.371
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 = 313.380978115564, Press = 14.1284344583766
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -8415.8885     -8415.8885     -8495.5755     -8495.5755      308.39684      308.39684      23757.233      23757.233     -972.51208     -972.51208    
     14000  -8418.2847     -8418.2847     -8497.2702     -8497.2702      305.68227      305.68227      23725.384      23725.384      873.92487      873.92487    
Loop time of 98.4257 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.878 ns/day, 27.340 hours/ns, 10.160 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    | 97.939     | 97.939     | 97.939     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073465   | 0.073465   | 0.073465   |   0.0 |  0.07
Output  | 0.00021514 | 0.00021514 | 0.00021514 |   0.0 |  0.00
Modify  | 0.35775    | 0.35775    | 0.35775    |   0.0 |  0.36
Other   |            | 0.05579    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2961 ave        2961 max        2961 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:       116738 ave      116738 max      116738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116738
Ave neighs/atom = 58.369
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 = 313.388264592802, Press = 11.9994908007467
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -8418.2847     -8418.2847     -8497.2702     -8497.2702      305.68227      305.68227      23725.384      23725.384      873.92487      873.92487    
     15000  -8415.2986     -8415.2986     -8494.776      -8494.776       307.58576      307.58576      23707.906      23707.906      2693.0856      2693.0856    
Loop time of 114.379 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.755 ns/day, 31.772 hours/ns, 8.743 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    | 113.79     | 113.79     | 113.79     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082515   | 0.082515   | 0.082515   |   0.0 |  0.07
Output  | 0.00017209 | 0.00017209 | 0.00017209 |   0.0 |  0.00
Modify  | 0.43864    | 0.43864    | 0.43864    |   0.0 |  0.38
Other   |            | 0.0631     |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2971 ave        2971 max        2971 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:       116758 ave      116758 max      116758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116758
Ave neighs/atom = 58.379
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 = 312.948175734103, Press = 8.62677857399268
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -8415.2986     -8415.2986     -8494.776      -8494.776       307.58576      307.58576      23707.906      23707.906      2693.0856      2693.0856    
     16000  -8415.5778     -8415.5778     -8496.2541     -8496.2541      312.22597      312.22597      23687.128      23687.128      3924.0042      3924.0042    
Loop time of 98.5676 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.877 ns/day, 27.380 hours/ns, 10.145 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    | 98.081     | 98.081     | 98.081     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073399   | 0.073399   | 0.073399   |   0.0 |  0.07
Output  | 0.00017032 | 0.00017032 | 0.00017032 |   0.0 |  0.00
Modify  | 0.35773    | 0.35773    | 0.35773    |   0.0 |  0.36
Other   |            | 0.05562    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2964 ave        2964 max        2964 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:       116768 ave      116768 max      116768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116768
Ave neighs/atom = 58.384
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 = 312.937521466507, Press = 1.61334744672254
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -8415.5778     -8415.5778     -8496.2541     -8496.2541      312.22597      312.22597      23687.128      23687.128      3924.0042      3924.0042    
     17000  -8413.1819     -8413.1819     -8495.6687     -8495.6687      319.23265      319.23265      23721.94       23721.94       1586.6045      1586.6045    
Loop time of 98.4927 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.877 ns/day, 27.359 hours/ns, 10.153 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    | 98.006     | 98.006     | 98.006     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073783   | 0.073783   | 0.073783   |   0.0 |  0.07
Output  | 0.00017231 | 0.00017231 | 0.00017231 |   0.0 |  0.00
Modify  | 0.35689    | 0.35689    | 0.35689    |   0.0 |  0.36
Other   |            | 0.0554     |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2961 ave        2961 max        2961 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:       116914 ave      116914 max      116914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116914
Ave neighs/atom = 58.457
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 = 312.903394269608, Press = -2.38569252839105
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -8413.1819     -8413.1819     -8495.6687     -8495.6687      319.23265      319.23265      23721.94       23721.94       1586.6045      1586.6045    
     18000  -8417.2798     -8417.2798     -8496.6084     -8496.6084      307.01007      307.01007      23742.483      23742.483     -267.38517     -267.38517    
Loop time of 98.2607 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.879 ns/day, 27.295 hours/ns, 10.177 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    | 97.774     | 97.774     | 97.774     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073676   | 0.073676   | 0.073676   |   0.0 |  0.07
Output  | 0.00016983 | 0.00016983 | 0.00016983 |   0.0 |  0.00
Modify  | 0.3573     | 0.3573     | 0.3573     |   0.0 |  0.36
Other   |            | 0.05575    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2960 ave        2960 max        2960 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:       116838 ave      116838 max      116838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116838
Ave neighs/atom = 58.419
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 = 312.743864912831, Press = 1.04397191550011
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -8417.2798     -8417.2798     -8496.6084     -8496.6084      307.01007      307.01007      23742.483      23742.483     -267.38517     -267.38517    
     19000  -8413.3162     -8413.3162     -8495.4683     -8495.4683      317.93743      317.93743      23761.244      23761.244     -1229.9738     -1229.9738    
Loop time of 98.2945 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.879 ns/day, 27.304 hours/ns, 10.174 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    | 97.808     | 97.808     | 97.808     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073189   | 0.073189   | 0.073189   |   0.0 |  0.07
Output  | 0.00016974 | 0.00016974 | 0.00016974 |   0.0 |  0.00
Modify  | 0.35709    | 0.35709    | 0.35709    |   0.0 |  0.36
Other   |            | 0.05558    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2955 ave        2955 max        2955 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:       116792 ave      116792 max      116792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116792
Ave neighs/atom = 58.396
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 = 312.765300625551, Press = 1.57656413268182
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -8413.3162     -8413.3162     -8495.4683     -8495.4683      317.93743      317.93743      23761.244      23761.244     -1229.9738     -1229.9738    
     20000  -8415.5727     -8415.5727     -8496.8197     -8496.8197      314.43428      314.43428      23762.285      23762.285     -1628.8766     -1628.8766    
Loop time of 98.2984 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.879 ns/day, 27.305 hours/ns, 10.173 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    | 97.812     | 97.812     | 97.812     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073097   | 0.073097   | 0.073097   |   0.0 |  0.07
Output  | 0.00020194 | 0.00020194 | 0.00020194 |   0.0 |  0.00
Modify  | 0.35758    | 0.35758    | 0.35758    |   0.0 |  0.36
Other   |            | 0.05597    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2958 ave        2958 max        2958 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:       116764 ave      116764 max      116764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116764
Ave neighs/atom = 58.382
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 = 312.574451549928, Press = 3.77070007424794
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -8415.5727     -8415.5727     -8496.8197     -8496.8197      314.43428      314.43428      23762.285      23762.285     -1628.8766     -1628.8766    
     21000  -8412.6858     -8412.6858     -8495.1729     -8495.1729      319.23367      319.23367      23776.61       23776.61      -2295.243      -2295.243     
Loop time of 98.3423 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.879 ns/day, 27.317 hours/ns, 10.169 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    | 97.856     | 97.856     | 97.856     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07282    | 0.07282    | 0.07282    |   0.0 |  0.07
Output  | 0.00016983 | 0.00016983 | 0.00016983 |   0.0 |  0.00
Modify  | 0.35673    | 0.35673    | 0.35673    |   0.0 |  0.36
Other   |            | 0.05626    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2961 ave        2961 max        2961 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:       116794 ave      116794 max      116794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116794
Ave neighs/atom = 58.397
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 = 312.66295119504, Press = 5.70658184740793
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -8412.6858     -8412.6858     -8495.1729     -8495.1729      319.23367      319.23367      23776.61       23776.61      -2295.243      -2295.243     
     22000  -8414.0842     -8414.0842     -8494.2825     -8494.2825      310.37595      310.37595      23779.985      23779.985     -2499.3985     -2499.3985    
Loop time of 98.5278 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.877 ns/day, 27.369 hours/ns, 10.149 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    | 98.041     | 98.041     | 98.041     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073371   | 0.073371   | 0.073371   |   0.0 |  0.07
Output  | 0.00017085 | 0.00017085 | 0.00017085 |   0.0 |  0.00
Modify  | 0.35723    | 0.35723    | 0.35723    |   0.0 |  0.36
Other   |            | 0.05619    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2960 ave        2960 max        2960 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:       116772 ave      116772 max      116772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116772
Ave neighs/atom = 58.386
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 = 312.73986353094, Press = 9.15929139282583
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -8414.0842     -8414.0842     -8494.2825     -8494.2825      310.37595      310.37595      23779.985      23779.985     -2499.3985     -2499.3985    
     23000  -8415.4423     -8415.4423     -8496.5833     -8496.5833      314.02401      314.02401      23738.237      23738.237      194.48703      194.48703    
Loop time of 98.4247 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.878 ns/day, 27.340 hours/ns, 10.160 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    | 97.938     | 97.938     | 97.938     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07428    | 0.07428    | 0.07428    |   0.0 |  0.08
Output  | 0.00016911 | 0.00016911 | 0.00016911 |   0.0 |  0.00
Modify  | 0.35754    | 0.35754    | 0.35754    |   0.0 |  0.36
Other   |            | 0.05509    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2974 ave        2974 max        2974 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:       116784 ave      116784 max      116784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116784
Ave neighs/atom = 58.392
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 = 312.939156244401, Press = 7.20694844008975
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -8415.4423     -8415.4423     -8496.5833     -8496.5833      314.02401      314.02401      23738.237      23738.237      194.48703      194.48703    
     24000  -8412.7455     -8412.7455     -8494.1814     -8494.1814      315.1654       315.1654       23739.776      23739.776      512.15768      512.15768    
Loop time of 98.3714 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.878 ns/day, 27.325 hours/ns, 10.166 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    | 97.884     | 97.884     | 97.884     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073324   | 0.073324   | 0.073324   |   0.0 |  0.07
Output  | 0.00017029 | 0.00017029 | 0.00017029 |   0.0 |  0.00
Modify  | 0.35747    | 0.35747    | 0.35747    |   0.0 |  0.36
Other   |            | 0.05596    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2951 ave        2951 max        2951 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:       116698 ave      116698 max      116698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116698
Ave neighs/atom = 58.349
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 = 313.033348386652, Press = 4.79019614567677
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -8412.7455     -8412.7455     -8494.1814     -8494.1814      315.1654       315.1654       23739.776      23739.776      512.15768      512.15768    
     25000  -8415.0946     -8415.0946     -8496.4965     -8496.4965      315.03376      315.03376      23729.054      23729.054      817.03493      817.03493    
Loop time of 98.3254 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.879 ns/day, 27.313 hours/ns, 10.170 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    | 97.839     | 97.839     | 97.839     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073273   | 0.073273   | 0.073273   |   0.0 |  0.07
Output  | 0.00016985 | 0.00016985 | 0.00016985 |   0.0 |  0.00
Modify  | 0.35768    | 0.35768    | 0.35768    |   0.0 |  0.36
Other   |            | 0.05565    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2957 ave        2957 max        2957 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:       116776 ave      116776 max      116776 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116776
Ave neighs/atom = 58.388
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 = 313.132864167864, Press = 4.4683920319073
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -8415.0946     -8415.0946     -8496.4965     -8496.4965      315.03376      315.03376      23729.054      23729.054      817.03493      817.03493    
     26000  -8411.288      -8411.288      -8495.2533     -8495.2533      324.95426      324.95426      23710.279      23710.279      2511.3892      2511.3892    
Loop time of 109.181 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.791 ns/day, 30.328 hours/ns, 9.159 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    | 108.63     | 108.63     | 108.63     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079656   | 0.079656   | 0.079656   |   0.0 |  0.07
Output  | 0.00027089 | 0.00027089 | 0.00027089 |   0.0 |  0.00
Modify  | 0.41155    | 0.41155    | 0.41155    |   0.0 |  0.38
Other   |            | 0.05947    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2951 ave        2951 max        2951 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:       116858 ave      116858 max      116858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116858
Ave neighs/atom = 58.429
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 = 313.168952329448, Press = 3.72302029919308
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -8411.288      -8411.288      -8495.2533     -8495.2533      324.95426      324.95426      23710.279      23710.279      2511.3892      2511.3892    
     27000  -8415.3965     -8415.3965     -8496.498      -8496.498       313.87105      313.87105      23687.361      23687.361      3824.2636      3824.2636    
Loop time of 115.209 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.750 ns/day, 32.003 hours/ns, 8.680 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    | 114.62     | 114.62     | 114.62     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08308    | 0.08308    | 0.08308    |   0.0 |  0.07
Output  | 0.00020725 | 0.00020725 | 0.00020725 |   0.0 |  0.00
Modify  | 0.44297    | 0.44297    | 0.44297    |   0.0 |  0.38
Other   |            | 0.06213    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2968 ave        2968 max        2968 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:       116872 ave      116872 max      116872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116872
Ave neighs/atom = 58.436
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 = 313.186127475459, Press = 1.45068344468856
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -8415.3965     -8415.3965     -8496.498      -8496.498       313.87105      313.87105      23687.361      23687.361      3824.2636      3824.2636    
     28000  -8417.096      -8417.096      -8497.6287     -8497.6287      311.66985      311.66985      23727.064      23727.064      840.02744      840.02744    
Loop time of 115.047 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.751 ns/day, 31.958 hours/ns, 8.692 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    | 114.46     | 114.46     | 114.46     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083481   | 0.083481   | 0.083481   |   0.0 |  0.07
Output  | 0.00023358 | 0.00023358 | 0.00023358 |   0.0 |  0.00
Modify  | 0.44127    | 0.44127    | 0.44127    |   0.0 |  0.38
Other   |            | 0.06177    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2966 ave        2966 max        2966 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:       116830 ave      116830 max      116830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116830
Ave neighs/atom = 58.415
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
23742.993397234

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0