# 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 3.619999974966049*${_u_distance}
variable latticeconst_converted equal 3.619999974966049*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61999997496605
Lattice spacing in x,y,z = 3.62 3.62 3.62
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.2 36.2 36.2)
  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 (36.2 36.2 36.2)
  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_Wagner_2007_Cu__MO_313717476091_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 47437.9270158353    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9270158353/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9270158353/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9270158353/(1*1*${_u_distance})
variable      V0_metal equal 47437.9270158353/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47437.9270158353*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47437.9270158353 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_313717476091_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  -14029.144     -14029.144     -14160         -14160          253.15         253.15         47437.927      47437.927      2946.3911      2946.3911    
      1000  -13912.357     -13912.357     -14041.797     -14041.797      250.41063      250.41063      47716.31       47716.31       1966.2046      1966.2046    
Loop time of 203.642 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.424 ns/day, 56.567 hours/ns, 4.911 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    | 202.67     | 202.67     | 202.67     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15195    | 0.15195    | 0.15195    |   0.0 |  0.07
Output  | 0.00023846 | 0.00023846 | 0.00023846 |   0.0 |  0.00
Modify  | 0.71508    | 0.71508    | 0.71508    |   0.0 |  0.35
Other   |            | 0.1006     |            |       |  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  -13912.357     -13912.357     -14041.797     -14041.797      250.41063      250.41063      47716.31       47716.31       1966.2046      1966.2046    
      2000  -13905.138     -13905.138     -14037.276     -14037.276      255.63099      255.63099      47783.682      47783.682      145.06378      145.06378    
Loop time of 198.676 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.435 ns/day, 55.188 hours/ns, 5.033 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    | 197.79     | 197.79     | 197.79     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14564    | 0.14564    | 0.14564    |   0.0 |  0.07
Output  | 0.00023773 | 0.00023773 | 0.00023773 |   0.0 |  0.00
Modify  | 0.64933    | 0.64933    | 0.64933    |   0.0 |  0.33
Other   |            | 0.09425    |            |       |  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:       311760 ave      311760 max      311760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311760
Ave neighs/atom = 77.94
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  -13905.138     -13905.138     -14037.276     -14037.276      255.63099      255.63099      47783.682      47783.682      145.06378      145.06378    
      3000  -13911.116     -13911.116     -14038.794     -14038.794      247.00185      247.00185      47793.011      47793.011     -271.17781     -271.17781    
Loop time of 198.801 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.435 ns/day, 55.223 hours/ns, 5.030 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    | 197.91     | 197.91     | 197.91     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14585    | 0.14585    | 0.14585    |   0.0 |  0.07
Output  | 0.00029871 | 0.00029871 | 0.00029871 |   0.0 |  0.00
Modify  | 0.64869    | 0.64869    | 0.64869    |   0.0 |  0.33
Other   |            | 0.09521    |            |       |  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:       311686 ave      311686 max      311686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311686
Ave neighs/atom = 77.9215
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  -13911.116     -13911.116     -14038.794     -14038.794      247.00185      247.00185      47793.011      47793.011     -271.17781     -271.17781    
      4000  -13911.034     -13911.034     -14040.419     -14040.419      250.30381      250.30381      47823.227      47823.227     -1018.1935     -1018.1935    
Loop time of 198.717 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.435 ns/day, 55.199 hours/ns, 5.032 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    | 197.83     | 197.83     | 197.83     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1451     | 0.1451     | 0.1451     |   0.0 |  0.07
Output  | 0.00023757 | 0.00023757 | 0.00023757 |   0.0 |  0.00
Modify  | 0.6504     | 0.6504     | 0.6504     |   0.0 |  0.33
Other   |            | 0.09518    |            |       |  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:       311668 ave      311668 max      311668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311668
Ave neighs/atom = 77.917
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  -13911.034     -13911.034     -14040.419     -14040.419      250.30381      250.30381      47823.227      47823.227     -1018.1935     -1018.1935    
      5000  -13906.74      -13906.74      -14040.002     -14040.002      257.80485      257.80485      47835.757      47835.757     -1184.4541     -1184.4541    
Loop time of 198.543 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.435 ns/day, 55.151 hours/ns, 5.037 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    | 197.65     | 197.65     | 197.65     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14456    | 0.14456    | 0.14456    |   0.0 |  0.07
Output  | 0.00019154 | 0.00019154 | 0.00019154 |   0.0 |  0.00
Modify  | 0.65211    | 0.65211    | 0.65211    |   0.0 |  0.33
Other   |            | 0.09442    |            |       |  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:       311722 ave      311722 max      311722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311722
Ave neighs/atom = 77.9305
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 = 256.440575977507, Press = 334.303112074491
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  -13906.74      -13906.74      -14040.002     -14040.002      257.80485      257.80485      47835.757      47835.757     -1184.4541     -1184.4541    
      6000  -13911.47      -13911.47      -14042.152     -14042.152      252.81371      252.81371      47803.972      47803.972     -306.15779     -306.15779    
Loop time of 198.851 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.434 ns/day, 55.236 hours/ns, 5.029 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    | 197.93     | 197.93     | 197.93     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14703    | 0.14703    | 0.14703    |   0.0 |  0.07
Output  | 0.0001936  | 0.0001936  | 0.0001936  |   0.0 |  0.00
Modify  | 0.67684    | 0.67684    | 0.67684    |   0.0 |  0.34
Other   |            | 0.09477    |            |       |  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:       311672 ave      311672 max      311672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311672
Ave neighs/atom = 77.918
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 = 253.086867983653, Press = 43.3545818670252
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  -13911.47      -13911.47      -14042.152     -14042.152      252.81371      252.81371      47803.972      47803.972     -306.15779     -306.15779    
      7000  -13910.175     -13910.175     -14039.974     -14039.974      251.10552      251.10552      47790.489      47790.489     -68.676981     -68.676981    
Loop time of 197.303 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.438 ns/day, 54.806 hours/ns, 5.068 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    | 196.39     | 196.39     | 196.39     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14228    | 0.14228    | 0.14228    |   0.0 |  0.07
Output  | 0.00019076 | 0.00019076 | 0.00019076 |   0.0 |  0.00
Modify  | 0.67358    | 0.67358    | 0.67358    |   0.0 |  0.34
Other   |            | 0.09765    |            |       |  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:       311706 ave      311706 max      311706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311706
Ave neighs/atom = 77.9265
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 = 253.412426874441, Press = 15.1670643011236
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  -13910.175     -13910.175     -14039.974     -14039.974      251.10552      251.10552      47790.489      47790.489     -68.676981     -68.676981    
      8000  -13904.763     -13904.763     -14037.581     -14037.581      256.94436      256.94436      47779.516      47779.516      374.71472      374.71472    
Loop time of 197.63 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.437 ns/day, 54.897 hours/ns, 5.060 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    | 196.72     | 196.72     | 196.72     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14123    | 0.14123    | 0.14123    |   0.0 |  0.07
Output  | 0.0001915  | 0.0001915  | 0.0001915  |   0.0 |  0.00
Modify  | 0.67119    | 0.67119    | 0.67119    |   0.0 |  0.34
Other   |            | 0.09591    |            |       |  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:       311712 ave      311712 max      311712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311712
Ave neighs/atom = 77.928
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 = 253.527025433413, Press = 3.50670020992639
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  -13904.763     -13904.763     -14037.581     -14037.581      256.94436      256.94436      47779.516      47779.516      374.71472      374.71472    
      9000  -13909.981     -13909.981     -14043.342     -14043.342      257.99633      257.99633      47769.733      47769.733      503.71804      503.71804    
Loop time of 198.095 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.436 ns/day, 55.026 hours/ns, 5.048 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    | 197.19     | 197.19     | 197.19     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14278    | 0.14278    | 0.14278    |   0.0 |  0.07
Output  | 0.00023611 | 0.00023611 | 0.00023611 |   0.0 |  0.00
Modify  | 0.67125    | 0.67125    | 0.67125    |   0.0 |  0.34
Other   |            | 0.09463    |            |       |  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:       311730 ave      311730 max      311730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311730
Ave neighs/atom = 77.9325
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 = 253.652769855698, Press = 0.240382404111088
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  -13909.981     -13909.981     -14043.342     -14043.342      257.99633      257.99633      47769.733      47769.733      503.71804      503.71804    
     10000  -13913.275     -13913.275     -14041.765     -14041.765      248.5722       248.5722       47780.774      47780.774      45.406374      45.406374    
Loop time of 204.449 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.423 ns/day, 56.791 hours/ns, 4.891 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    | 203.51     | 203.51     | 203.51     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14651    | 0.14651    | 0.14651    |   0.0 |  0.07
Output  | 0.00019233 | 0.00019233 | 0.00019233 |   0.0 |  0.00
Modify  | 0.70051    | 0.70051    | 0.70051    |   0.0 |  0.34
Other   |            | 0.0963     |            |       |  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:       311728 ave      311728 max      311728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311728
Ave neighs/atom = 77.932
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 = 253.822279752972, Press = -4.29073970409437
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  -13913.275     -13913.275     -14041.765     -14041.765      248.5722       248.5722       47780.774      47780.774      45.406374      45.406374    
     11000  -13908.903     -13908.903     -14038.301     -14038.301      250.32922      250.32922      47833.02       47833.02      -1224.3818     -1224.3818    
Loop time of 198.62 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.435 ns/day, 55.172 hours/ns, 5.035 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    | 197.71     | 197.71     | 197.71     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14364    | 0.14364    | 0.14364    |   0.0 |  0.07
Output  | 0.00018936 | 0.00018936 | 0.00018936 |   0.0 |  0.00
Modify  | 0.67541    | 0.67541    | 0.67541    |   0.0 |  0.34
Other   |            | 0.09552    |            |       |  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:       311654 ave      311654 max      311654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311654
Ave neighs/atom = 77.9135
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 = 253.543121842699, Press = -2.30829657234808
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  -13908.903     -13908.903     -14038.301     -14038.301      250.32922      250.32922      47833.02       47833.02      -1224.3818     -1224.3818    
     12000  -13909.386     -13909.386     -14039.998     -14039.998      252.6781       252.6781       47831.877      47831.877     -1128.9457     -1128.9457    
Loop time of 198.384 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.436 ns/day, 55.107 hours/ns, 5.041 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    | 197.47     | 197.47     | 197.47     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14139    | 0.14139    | 0.14139    |   0.0 |  0.07
Output  | 0.00019472 | 0.00019472 | 0.00019472 |   0.0 |  0.00
Modify  | 0.67368    | 0.67368    | 0.67368    |   0.0 |  0.34
Other   |            | 0.09622    |            |       |  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:       311688 ave      311688 max      311688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311688
Ave neighs/atom = 77.922
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 = 253.245304178976, Press = 2.80065081010373
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  -13909.386     -13909.386     -14039.998     -14039.998      252.6781       252.6781       47831.877      47831.877     -1128.9457     -1128.9457    
     13000  -13913.346     -13913.346     -14042.564     -14042.564      249.9811       249.9811       47807.803      47807.803     -664.85229     -664.85229    
Loop time of 198.493 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.435 ns/day, 55.137 hours/ns, 5.038 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    | 197.58     | 197.58     | 197.58     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14249    | 0.14249    | 0.14249    |   0.0 |  0.07
Output  | 0.00019166 | 0.00019166 | 0.00019166 |   0.0 |  0.00
Modify  | 0.6754     | 0.6754     | 0.6754     |   0.0 |  0.34
Other   |            | 0.0968     |            |       |  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:       311724 ave      311724 max      311724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311724
Ave neighs/atom = 77.931
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 = 253.160305133457, Press = 3.54921514950448
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  -13913.346     -13913.346     -14042.564     -14042.564      249.9811       249.9811       47807.803      47807.803     -664.85229     -664.85229    
     14000  -13910.794     -13910.794     -14040.914     -14040.914      251.72712      251.72712      47799.831      47799.831     -368.49451     -368.49451    
Loop time of 198.58 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.435 ns/day, 55.161 hours/ns, 5.036 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    | 197.67     | 197.67     | 197.67     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14222    | 0.14222    | 0.14222    |   0.0 |  0.07
Output  | 0.00054705 | 0.00054705 | 0.00054705 |   0.0 |  0.00
Modify  | 0.67311    | 0.67311    | 0.67311    |   0.0 |  0.34
Other   |            | 0.09656    |            |       |  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:       311758 ave      311758 max      311758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311758
Ave neighs/atom = 77.9395
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 = 253.245225032104, Press = 4.75692424673193
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  -13910.794     -13910.794     -14040.914     -14040.914      251.72712      251.72712      47799.831      47799.831     -368.49451     -368.49451    
     15000  -13907.007     -13907.007     -14040.9       -14040.9        259.02521      259.02521      47778.239      47778.239      407.88704      407.88704    
Loop time of 198.603 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.435 ns/day, 55.167 hours/ns, 5.035 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    | 197.69     | 197.69     | 197.69     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14159    | 0.14159    | 0.14159    |   0.0 |  0.07
Output  | 0.00023956 | 0.00023956 | 0.00023956 |   0.0 |  0.00
Modify  | 0.67477    | 0.67477    | 0.67477    |   0.0 |  0.34
Other   |            | 0.09657    |            |       |  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:       311722 ave      311722 max      311722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311722
Ave neighs/atom = 77.9305
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 = 253.3566535124, Press = 3.28412035682637
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  -13907.007     -13907.007     -14040.9       -14040.9        259.02521      259.02521      47778.239      47778.239      407.88704      407.88704    
     16000  -13907.699     -13907.699     -14040.613     -14040.613      257.13213      257.13213      47750.933      47750.933      994.67009      994.67009    
Loop time of 202.52 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.427 ns/day, 56.256 hours/ns, 4.938 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    | 201.59     | 201.59     | 201.59     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14493    | 0.14493    | 0.14493    |   0.0 |  0.07
Output  | 0.00023202 | 0.00023202 | 0.00023202 |   0.0 |  0.00
Modify  | 0.68912    | 0.68912    | 0.68912    |   0.0 |  0.34
Other   |            | 0.09648    |            |       |  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:       311778 ave      311778 max      311778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311778
Ave neighs/atom = 77.9445
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 = 253.395965078251, Press = 2.13681971078626
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  -13907.699     -13907.699     -14040.613     -14040.613      257.13213      257.13213      47750.933      47750.933      994.67009      994.67009    
     17000  -13911.194     -13911.194     -14040.335     -14040.335      249.83265      249.83265      47733.373      47733.373      1542.7164      1542.7164    
Loop time of 198.398 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.435 ns/day, 55.111 hours/ns, 5.040 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    | 197.49     | 197.49     | 197.49     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1409     | 0.1409     | 0.1409     |   0.0 |  0.07
Output  | 0.00019347 | 0.00019347 | 0.00019347 |   0.0 |  0.00
Modify  | 0.66932    | 0.66932    | 0.66932    |   0.0 |  0.34
Other   |            | 0.09389    |            |       |  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:       311772 ave      311772 max      311772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311772
Ave neighs/atom = 77.943
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 = 253.486034436064, Press = 0.972110781550541
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  -13911.194     -13911.194     -14040.335     -14040.335      249.83265      249.83265      47733.373      47733.373      1542.7164      1542.7164    
     18000  -13910.314     -13910.314     -14040.248     -14040.248      251.36589      251.36589      47758.25       47758.25       855.63813      855.63813    
Loop time of 198.168 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.436 ns/day, 55.047 hours/ns, 5.046 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    | 197.26     | 197.26     | 197.26     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14185    | 0.14185    | 0.14185    |   0.0 |  0.07
Output  | 0.00023356 | 0.00023356 | 0.00023356 |   0.0 |  0.00
Modify  | 0.66865    | 0.66865    | 0.66865    |   0.0 |  0.34
Other   |            | 0.09377    |            |       |  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:       311774 ave      311774 max      311774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311774
Ave neighs/atom = 77.9435
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 = 253.451336573133, Press = -1.52210158797813
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  -13910.314     -13910.314     -14040.248     -14040.248      251.36589      251.36589      47758.25       47758.25       855.63813      855.63813    
     19000  -13911.779     -13911.779     -14043.301     -14043.301      254.43896      254.43896      47795.435      47795.435     -131.73007     -131.73007    
Loop time of 211.016 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.409 ns/day, 58.615 hours/ns, 4.739 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    | 210.04     | 210.04     | 210.04     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14901    | 0.14901    | 0.14901    |   0.0 |  0.07
Output  | 0.00023564 | 0.00023564 | 0.00023564 |   0.0 |  0.00
Modify  | 0.73122    | 0.73122    | 0.73122    |   0.0 |  0.35
Other   |            | 0.09868    |            |       |  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:       311732 ave      311732 max      311732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311732
Ave neighs/atom = 77.933
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 = 253.427514335268, Press = -1.04257786785937
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  -13911.779     -13911.779     -14043.301     -14043.301      254.43896      254.43896      47795.435      47795.435     -131.73007     -131.73007    
     20000  -13910.479     -13910.479     -14042.201     -14042.201      254.82646      254.82646      47790.189      47790.189     -87.706276     -87.706276    
Loop time of 219.35 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.394 ns/day, 60.931 hours/ns, 4.559 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    | 218.27     | 218.27     | 218.27     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16078    | 0.16078    | 0.16078    |   0.0 |  0.07
Output  | 0.00023664 | 0.00023664 | 0.00023664 |   0.0 |  0.00
Modify  | 0.81759    | 0.81759    | 0.81759    |   0.0 |  0.37
Other   |            | 0.1052     |            |       |  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:       311756 ave      311756 max      311756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311756
Ave neighs/atom = 77.939
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 = 253.35145577277, Press = 0.90141020070355
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  -13910.479     -13910.479     -14042.201     -14042.201      254.82646      254.82646      47790.189      47790.189     -87.706276     -87.706276    
     21000  -13906.81      -13906.81      -14038.995     -14038.995      255.72177      255.72177      47824.035      47824.035     -1006.7594     -1006.7594    
Loop time of 232.782 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.371 ns/day, 64.662 hours/ns, 4.296 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    | 231.66     | 231.66     | 231.66     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16499    | 0.16499    | 0.16499    |   0.0 |  0.07
Output  | 0.00023382 | 0.00023382 | 0.00023382 |   0.0 |  0.00
Modify  | 0.85451    | 0.85451    | 0.85451    |   0.0 |  0.37
Other   |            | 0.1071     |            |       |  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:       311690 ave      311690 max      311690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311690
Ave neighs/atom = 77.9225
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 = 253.274528576817, Press = 2.02887885559116
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  -13906.81      -13906.81      -14038.995     -14038.995      255.72177      255.72177      47824.035      47824.035     -1006.7594     -1006.7594    
     22000  -13908.07      -13908.07      -14041.056     -14041.056      257.27088      257.27088      47786.61       47786.61      -13.50074      -13.50074     
Loop time of 232.751 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.371 ns/day, 64.653 hours/ns, 4.296 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    | 231.64     | 231.64     | 231.64     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16546    | 0.16546    | 0.16546    |   0.0 |  0.07
Output  | 0.00027185 | 0.00027185 | 0.00027185 |   0.0 |  0.00
Modify  | 0.84142    | 0.84142    | 0.84142    |   0.0 |  0.36
Other   |            | 0.1062     |            |       |  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:       311708 ave      311708 max      311708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311708
Ave neighs/atom = 77.927
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 = 253.242804016744, Press = 4.49309643405404
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  -13908.07      -13908.07      -14041.056     -14041.056      257.27088      257.27088      47786.61       47786.61      -13.50074      -13.50074     
     23000  -13912.792     -13912.792     -14041.261     -14041.261      248.53295      248.53295      47743.113      47743.113      1184.9217      1184.9217    
Loop time of 232.722 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.371 ns/day, 64.645 hours/ns, 4.297 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    | 231.62     | 231.62     | 231.62     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16294    | 0.16294    | 0.16294    |   0.0 |  0.07
Output  | 0.00024087 | 0.00024087 | 0.00024087 |   0.0 |  0.00
Modify  | 0.8348     | 0.8348     | 0.8348     |   0.0 |  0.36
Other   |            | 0.1062     |            |       |  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:       311722 ave      311722 max      311722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311722
Ave neighs/atom = 77.9305
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 = 253.224352458422, Press = 2.60393604699522
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   
     23000  -13912.792     -13912.792     -14041.261     -14041.261      248.53295      248.53295      47743.113      47743.113      1184.9217      1184.9217    
     24000  -13909.454     -13909.454     -14041.582     -14041.582      255.61002      255.61002      47731.979      47731.979      1664.8378      1664.8378    
Loop time of 232.84 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.371 ns/day, 64.678 hours/ns, 4.295 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    | 231.72     | 231.72     | 231.72     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16317    | 0.16317    | 0.16317    |   0.0 |  0.07
Output  | 0.00019245 | 0.00019245 | 0.00019245 |   0.0 |  0.00
Modify  | 0.84762    | 0.84762    | 0.84762    |   0.0 |  0.36
Other   |            | 0.1077     |            |       |  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:       311726 ave      311726 max      311726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311726
Ave neighs/atom = 77.9315
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 = 253.17905742465, Press = 1.16141779753073
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   
     24000  -13909.454     -13909.454     -14041.582     -14041.582      255.61002      255.61002      47731.979      47731.979      1664.8378      1664.8378    
     25000  -13909.612     -13909.612     -14039.758     -14039.758      251.77594      251.77594      47763.631      47763.631      464.82728      464.82728    
Loop time of 232.884 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.371 ns/day, 64.690 hours/ns, 4.294 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    | 231.76     | 231.76     | 231.76     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16466    | 0.16466    | 0.16466    |   0.0 |  0.07
Output  | 0.00026809 | 0.00026809 | 0.00026809 |   0.0 |  0.00
Modify  | 0.84787    | 0.84787    | 0.84787    |   0.0 |  0.36
Other   |            | 0.1072     |            |       |  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:       311780 ave      311780 max      311780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 311780
Ave neighs/atom = 77.945
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
47787.877413364

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0