# 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 3.572566911578178*${_u_distance}
variable latticeconst_converted equal 3.572566911578178*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.57256691157818
Lattice spacing in x,y,z = 3.5725669 3.5725669 3.5725669
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.725669 35.725669 35.725669)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.725669 35.725669 35.725669)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 45597.5086795971    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45597.5086795971/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45597.5086795971/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45597.5086795971/(1*1*${_u_distance})
variable      V0_metal equal 45597.5086795971/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45597.5086795971*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45597.5086795971 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_374144505645_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58490.826   -58490.826    -58773.25    -58773.25       273.15       273.15    45597.509    45597.509    6615.8297    6615.8297 
    1000   -58178.009   -58178.009   -58470.088   -58470.088    282.48753    282.48753    45833.687    45833.687    345.10405    345.10405 
Loop time of 5425.86 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1507.184 hours/ns, 0.184 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    | 5425       | 5425       | 5425       |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16033    | 0.16033    | 0.16033    |   0.0 |  0.00
Output  | 0.00025634 | 0.00025634 | 0.00025634 |   0.0 |  0.00
Modify  | 0.60801    | 0.60801    | 0.60801    |   0.0 |  0.01
Other   |            | 0.1247     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      976000.0 ave      976000 max      976000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976000
Ave neighs/atom = 122.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58178.009   -58178.009   -58470.088   -58470.088    282.48753    282.48753    45833.687    45833.687    345.10405    345.10405 
    2000   -58208.486   -58208.486   -58493.629   -58493.629       275.78       275.78    45846.598    45846.598   -2125.3928   -2125.3928 
Loop time of 5249.58 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1458.216 hours/ns, 0.190 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    | 5248.7     | 5248.7     | 5248.7     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16022    | 0.16022    | 0.16022    |   0.0 |  0.00
Output  | 0.00015273 | 0.00015273 | 0.00015273 |   0.0 |  0.00
Modify  | 0.60865    | 0.60865    | 0.60865    |   0.0 |  0.01
Other   |            | 0.1329     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975698.0 ave      975698 max      975698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975698
Ave neighs/atom = 121.96225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58208.486   -58208.486   -58493.629   -58493.629       275.78       275.78    45846.598    45846.598   -2125.3928   -2125.3928 
    3000   -58193.929   -58193.929   -58480.795   -58480.795    277.44618    277.44618    45824.368    45824.368    331.48322    331.48322 
Loop time of 5367.96 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1491.101 hours/ns, 0.186 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    | 5367       | 5367       | 5367       |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17349    | 0.17349    | 0.17349    |   0.0 |  0.00
Output  | 0.00016147 | 0.00016147 | 0.00016147 |   0.0 |  0.00
Modify  | 0.65803    | 0.65803    | 0.65803    |   0.0 |  0.01
Other   |            | 0.1581     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975758.0 ave      975758 max      975758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975758
Ave neighs/atom = 121.96975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58193.929   -58193.929   -58480.795   -58480.795    277.44618    277.44618    45824.368    45824.368    331.48322    331.48322 
    4000   -58199.572   -58199.572   -58476.824   -58476.824     268.1479     268.1479    45814.274    45814.274    1192.3407    1192.3407 
Loop time of 5328.55 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1480.154 hours/ns, 0.188 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    | 5327.5     | 5327.5     | 5327.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18732    | 0.18732    | 0.18732    |   0.0 |  0.00
Output  | 0.00027975 | 0.00027975 | 0.00027975 |   0.0 |  0.00
Modify  | 0.69955    | 0.69955    | 0.69955    |   0.0 |  0.01
Other   |            | 0.1886     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975728.0 ave      975728 max      975728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975728
Ave neighs/atom = 121.96600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58199.572   -58199.572   -58476.824   -58476.824     268.1479     268.1479    45814.274    45814.274    1192.3407    1192.3407 
    5000   -58200.901   -58200.901   -58482.439   -58482.439    272.29383    272.29383    45839.544    45839.544   -1206.2892   -1206.2892 
Loop time of 5200.24 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1444.510 hours/ns, 0.192 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5199.3     | 5199.3     | 5199.3     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17038    | 0.17038    | 0.17038    |   0.0 |  0.00
Output  | 0.00014922 | 0.00014922 | 0.00014922 |   0.0 |  0.00
Modify  | 0.63989    | 0.63989    | 0.63989    |   0.0 |  0.01
Other   |            | 0.1534     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975712.0 ave      975712 max      975712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975712
Ave neighs/atom = 121.96400
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 = 273.517718201708, Press = -268.196481039269
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58200.901   -58200.901   -58482.439   -58482.439    272.29383    272.29383    45839.544    45839.544   -1206.2892   -1206.2892 
    6000   -58194.581   -58194.581    -58474.41    -58474.41    270.64014    270.64014    45857.162    45857.162   -2319.9763   -2319.9763 
Loop time of 5208.41 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1446.782 hours/ns, 0.192 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5207.4     | 5207.4     | 5207.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17598    | 0.17598    | 0.17598    |   0.0 |  0.00
Output  | 0.00011966 | 0.00011966 | 0.00011966 |   0.0 |  0.00
Modify  | 0.67457    | 0.67457    | 0.67457    |   0.0 |  0.01
Other   |            | 0.1651     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975740.0 ave      975740 max      975740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975740
Ave neighs/atom = 121.96750
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 = 272.760407706256, Press = 57.866584038445
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58194.581   -58194.581    -58474.41    -58474.41    270.64014    270.64014    45857.162    45857.162   -2319.9763   -2319.9763 
    7000    -58203.63    -58203.63   -58481.041   -58481.041    268.30173    268.30173    45785.193    45785.193    3456.2593    3456.2593 
Loop time of 5272.09 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1464.470 hours/ns, 0.190 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    | 5271       | 5271       | 5271       |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18183    | 0.18183    | 0.18183    |   0.0 |  0.00
Output  | 0.00013352 | 0.00013352 | 0.00013352 |   0.0 |  0.00
Modify  | 0.69454    | 0.69454    | 0.69454    |   0.0 |  0.01
Other   |            | 0.1724     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975604.0 ave      975604 max      975604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975604
Ave neighs/atom = 121.95050
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 = 273.052652185253, Press = 26.5591819772924
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -58203.63    -58203.63   -58481.041   -58481.041    268.30173    268.30173    45785.193    45785.193    3456.2593    3456.2593 
    8000   -58193.939   -58193.939   -58479.339   -58479.339    276.02863    276.02863    45819.891    45819.891    695.69227    695.69227 
Loop time of 5300.95 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1472.486 hours/ns, 0.189 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    | 5299.9     | 5299.9     | 5299.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17542    | 0.17542    | 0.17542    |   0.0 |  0.00
Output  | 0.00013526 | 0.00013526 | 0.00013526 |   0.0 |  0.00
Modify  | 0.67924    | 0.67924    | 0.67924    |   0.0 |  0.01
Other   |            | 0.1626     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975704.0 ave      975704 max      975704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975704
Ave neighs/atom = 121.96300
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 = 273.081667603043, Press = -15.4040430091848
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58193.939   -58193.939   -58479.339   -58479.339    276.02863    276.02863    45819.891    45819.891    695.69227    695.69227 
    9000   -58202.244   -58202.244   -58480.378   -58480.378    269.00046    269.00046    45847.317    45847.317   -1911.3783   -1911.3783 
Loop time of 5212.09 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1447.804 hours/ns, 0.192 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5210.9     | 5210.9     | 5210.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20114    | 0.20114    | 0.20114    |   0.0 |  0.00
Output  | 0.00011853 | 0.00011853 | 0.00011853 |   0.0 |  0.00
Modify  | 0.74333    | 0.74333    | 0.74333    |   0.0 |  0.01
Other   |            | 0.2078     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975714.0 ave      975714 max      975714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975714
Ave neighs/atom = 121.96425
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 = 273.053630186848, Press = -1.02117253421434
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58202.244   -58202.244   -58480.378   -58480.378    269.00046    269.00046    45847.317    45847.317   -1911.3783   -1911.3783 
   10000   -58198.029   -58198.029   -58477.287   -58477.287    270.08744    270.08744    45828.833    45828.833   -124.09271   -124.09271 
Loop time of 5209.29 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1447.026 hours/ns, 0.192 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5208.2     | 5208.2     | 5208.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19515    | 0.19515    | 0.19515    |   0.0 |  0.00
Output  | 0.00012876 | 0.00012876 | 0.00012876 |   0.0 |  0.00
Modify  | 0.709      | 0.709      | 0.709      |   0.0 |  0.01
Other   |            | 0.1925     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975666.0 ave      975666 max      975666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975666
Ave neighs/atom = 121.95825
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 = 273.135398697104, Press = 10.58417692073
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58198.029   -58198.029   -58477.287   -58477.287    270.08744    270.08744    45828.833    45828.833   -124.09271   -124.09271 
   11000   -58195.365   -58195.365    -58479.29    -58479.29    274.60148    274.60148    45803.531    45803.531    2150.3823    2150.3823 
Loop time of 5214.91 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1448.587 hours/ns, 0.192 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5213.8     | 5213.8     | 5213.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1938     | 0.1938     | 0.1938     |   0.0 |  0.00
Output  | 0.00011903 | 0.00011903 | 0.00011903 |   0.0 |  0.00
Modify  | 0.70965    | 0.70965    | 0.70965    |   0.0 |  0.01
Other   |            | 0.1921     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975658.0 ave      975658 max      975658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975658
Ave neighs/atom = 121.95725
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 = 273.131225713669, Press = 1.62125921999381
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58195.365   -58195.365    -58479.29    -58479.29    274.60148    274.60148    45803.531    45803.531    2150.3823    2150.3823 
   12000   -58200.627   -58200.627   -58482.717   -58482.717    272.82704    272.82704    45836.338    45836.338   -817.23406   -817.23406 
Loop time of 5262.7 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1461.862 hours/ns, 0.190 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    | 5261.5     | 5261.5     | 5261.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21021    | 0.21021    | 0.21021    |   0.0 |  0.00
Output  | 0.0001194  | 0.0001194  | 0.0001194  |   0.0 |  0.00
Modify  | 0.77116    | 0.77116    | 0.77116    |   0.0 |  0.01
Other   |            | 0.2214     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975746.0 ave      975746 max      975746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975746
Ave neighs/atom = 121.96825
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 = 273.282267035324, Press = -8.00380787995564
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58200.627   -58200.627   -58482.717   -58482.717    272.82704    272.82704    45836.338    45836.338   -817.23406   -817.23406 
   13000   -58198.335   -58198.335   -58478.609   -58478.609    271.07111    271.07111    45876.334    45876.334   -4031.3123   -4031.3123 
Loop time of 5266.03 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1462.787 hours/ns, 0.190 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    | 5264.9     | 5264.9     | 5264.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20806    | 0.20806    | 0.20806    |   0.0 |  0.00
Output  | 0.00015122 | 0.00015122 | 0.00015122 |   0.0 |  0.00
Modify  | 0.74913    | 0.74913    | 0.74913    |   0.0 |  0.01
Other   |            | 0.2147     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975688.0 ave      975688 max      975688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975688
Ave neighs/atom = 121.96100
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 = 273.333598475916, Press = 6.60648812109194
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58198.335   -58198.335   -58478.609   -58478.609    271.07111    271.07111    45876.334    45876.334   -4031.3123   -4031.3123 
   14000   -58201.689   -58201.689   -58483.327   -58483.327    272.39018    272.39018    45795.495    45795.495    2663.1167    2663.1167 
Loop time of 5171 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1436.390 hours/ns, 0.193 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    | 5169.9     | 5169.9     | 5169.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18834    | 0.18834    | 0.18834    |   0.0 |  0.00
Output  | 0.00021803 | 0.00021803 | 0.00021803 |   0.0 |  0.00
Modify  | 0.7003     | 0.7003     | 0.7003     |   0.0 |  0.01
Other   |            | 0.187      |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975590.0 ave      975590 max      975590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975590
Ave neighs/atom = 121.94875
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 = 273.403400263941, Press = 8.9956786327779
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58201.689   -58201.689   -58483.327   -58483.327    272.39018    272.39018    45795.495    45795.495    2663.1167    2663.1167 
   15000    -58196.76    -58196.76     -58482.8     -58482.8     276.6471     276.6471    45818.191    45818.191    800.65656    800.65656 
Loop time of 5259.45 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1460.958 hours/ns, 0.190 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    | 5258.3     | 5258.3     | 5258.3     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20003    | 0.20003    | 0.20003    |   0.0 |  0.00
Output  | 0.00013144 | 0.00013144 | 0.00013144 |   0.0 |  0.00
Modify  | 0.72073    | 0.72073    | 0.72073    |   0.0 |  0.01
Other   |            | 0.1979     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975734.0 ave      975734 max      975734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975734
Ave neighs/atom = 121.96675
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 = 273.380712766527, Press = -2.15618933872241
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -58196.76    -58196.76     -58482.8     -58482.8     276.6471     276.6471    45818.191    45818.191    800.65656    800.65656 
   16000   -58200.912   -58200.912   -58480.048   -58480.048    269.97026    269.97026    45842.088    45842.088   -1203.2726   -1203.2726 
Loop time of 5240.31 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1455.643 hours/ns, 0.191 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    | 5239.2     | 5239.2     | 5239.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18848    | 0.18848    | 0.18848    |   0.0 |  0.00
Output  | 0.0001333  | 0.0001333  | 0.0001333  |   0.0 |  0.00
Modify  | 0.70206    | 0.70206    | 0.70206    |   0.0 |  0.01
Other   |            | 0.1856     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975700.0 ave      975700 max      975700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975700
Ave neighs/atom = 121.96250
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 = 273.353116798243, Press = -0.459637150733359
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58200.912   -58200.912   -58480.048   -58480.048    269.97026    269.97026    45842.088    45842.088   -1203.2726   -1203.2726 
   17000   -58199.072   -58199.072   -58480.318   -58480.318    272.01106    272.01106    45829.967    45829.967   -190.66089   -190.66089 
Loop time of 5384.17 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1495.602 hours/ns, 0.186 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    | 5383       | 5383       | 5383       |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20112    | 0.20112    | 0.20112    |   0.0 |  0.00
Output  | 0.00013889 | 0.00013889 | 0.00013889 |   0.0 |  0.00
Modify  | 0.77126    | 0.77126    | 0.77126    |   0.0 |  0.01
Other   |            | 0.2141     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975706.0 ave      975706 max      975706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975706
Ave neighs/atom = 121.96325
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 = 273.219900396926, Press = 4.65583319111853
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58199.072   -58199.072   -58480.318   -58480.318    272.01106    272.01106    45829.967    45829.967   -190.66089   -190.66089 
   18000     -58201.1     -58201.1   -58484.354   -58484.354    273.95328    273.95328    45779.147    45779.147    4221.0103    4221.0103 
Loop time of 5400.83 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1500.230 hours/ns, 0.185 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    | 5399.7     | 5399.7     | 5399.7     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19199    | 0.19199    | 0.19199    |   0.0 |  0.00
Output  | 0.00011972 | 0.00011972 | 0.00011972 |   0.0 |  0.00
Modify  | 0.73797    | 0.73797    | 0.73797    |   0.0 |  0.01
Other   |            | 0.1955     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975700.0 ave      975700 max      975700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975700
Ave neighs/atom = 121.96250
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 = 273.217057558647, Press = 1.33072681768133
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000     -58201.1     -58201.1   -58484.354   -58484.354    273.95328    273.95328    45779.147    45779.147    4221.0103    4221.0103 
   19000   -58192.445   -58192.445   -58476.993   -58476.993    275.20415    275.20415     45842.78     45842.78   -1102.3084   -1102.3084 
Loop time of 5318.06 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1477.239 hours/ns, 0.188 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    | 5316.9     | 5316.9     | 5316.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19306    | 0.19306    | 0.19306    |   0.0 |  0.00
Output  | 0.00012518 | 0.00012518 | 0.00012518 |   0.0 |  0.00
Modify  | 0.73684    | 0.73684    | 0.73684    |   0.0 |  0.01
Other   |            | 0.2024     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975802.0 ave      975802 max      975802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975802
Ave neighs/atom = 121.97525
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 = 273.263677243423, Press = -6.22260182743164
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58192.445   -58192.445   -58476.993   -58476.993    275.20415    275.20415     45842.78     45842.78   -1102.3084   -1102.3084 
   20000   -58198.792   -58198.792   -58481.168   -58481.168    273.10327    273.10327    45850.192    45850.192   -2059.7808   -2059.7808 
Loop time of 5356.04 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1487.788 hours/ns, 0.187 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    | 5354.9     | 5354.9     | 5354.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19456    | 0.19456    | 0.19456    |   0.0 |  0.00
Output  | 0.0001365  | 0.0001365  | 0.0001365  |   0.0 |  0.00
Modify  | 0.74116    | 0.74116    | 0.74116    |   0.0 |  0.01
Other   |            | 0.2024     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975666.0 ave      975666 max      975666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975666
Ave neighs/atom = 121.95825
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 = 273.290679138621, Press = 1.77133462595962
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58198.792   -58198.792   -58481.168   -58481.168    273.10327    273.10327    45850.192    45850.192   -2059.7808   -2059.7808 
   21000   -58194.413   -58194.413   -58479.306   -58479.306    275.53802    275.53802    45814.741    45814.741    1165.0046    1165.0046 
Loop time of 5492.88 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1525.800 hours/ns, 0.182 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    | 5491.8     | 5491.8     | 5491.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18476    | 0.18476    | 0.18476    |   0.0 |  0.00
Output  | 0.00012213 | 0.00012213 | 0.00012213 |   0.0 |  0.00
Modify  | 0.71622    | 0.71622    | 0.71622    |   0.0 |  0.01
Other   |            | 0.1774     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975726.0 ave      975726 max      975726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975726
Ave neighs/atom = 121.96575
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 = 273.361244987535, Press = 2.82660205522104
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58194.413   -58194.413   -58479.306   -58479.306    275.53802    275.53802    45814.741    45814.741    1165.0046    1165.0046 
   22000   -58201.027   -58201.027   -58481.731   -58481.731    271.48636    271.48636    45807.956    45807.956    1627.9112    1627.9112 
Loop time of 5374.66 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1492.961 hours/ns, 0.186 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    | 5373.5     | 5373.5     | 5373.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19222    | 0.19222    | 0.19222    |   0.0 |  0.00
Output  | 0.00014449 | 0.00014449 | 0.00014449 |   0.0 |  0.00
Modify  | 0.7376     | 0.7376     | 0.7376     |   0.0 |  0.01
Other   |            | 0.1966     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975690.0 ave      975690 max      975690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975690
Ave neighs/atom = 121.96125
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 = 273.374624917461, Press = -1.87448721904222
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58201.027   -58201.027   -58481.731   -58481.731    271.48636    271.48636    45807.956    45807.956    1627.9112    1627.9112 
   23000   -58194.523   -58194.523   -58478.319   -58478.319    274.47706    274.47706    45863.243    45863.243   -2929.4054   -2929.4054 
Loop time of 5302.06 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1472.795 hours/ns, 0.189 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    | 5300.9     | 5300.9     | 5300.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19714    | 0.19714    | 0.19714    |   0.0 |  0.00
Output  | 0.00011562 | 0.00011562 | 0.00011562 |   0.0 |  0.00
Modify  | 0.74576    | 0.74576    | 0.74576    |   0.0 |  0.01
Other   |            | 0.2075     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975698.0 ave      975698 max      975698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975698
Ave neighs/atom = 121.96225
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 = 273.387672417293, Press = -1.73968102087533
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58194.523   -58194.523   -58478.319   -58478.319    274.47706    274.47706    45863.243    45863.243   -2929.4054   -2929.4054 
   24000    -58199.58    -58199.58   -58479.257   -58479.257    270.49342    270.49342    45838.031    45838.031   -807.85752   -807.85752 
Loop time of 5292.66 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1470.182 hours/ns, 0.189 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    | 5291.5     | 5291.5     | 5291.5     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19997    | 0.19997    | 0.19997    |   0.0 |  0.00
Output  | 0.00013778 | 0.00013778 | 0.00013778 |   0.0 |  0.00
Modify  | 0.7533     | 0.7533     | 0.7533     |   0.0 |  0.01
Other   |            | 0.2158     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975612.0 ave      975612 max      975612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975612
Ave neighs/atom = 121.95150
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 = 273.385747270949, Press = 4.94040991254982
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000    -58199.58    -58199.58   -58479.257   -58479.257    270.49342    270.49342    45838.031    45838.031   -807.85752   -807.85752 
   25000   -58195.931   -58195.931   -58483.351   -58483.351    277.98162    277.98162     45798.31     45798.31    2415.5386    2415.5386 
Loop time of 5333.89 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1481.635 hours/ns, 0.187 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    | 5332.8     | 5332.8     | 5332.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19069    | 0.19069    | 0.19069    |   0.0 |  0.00
Output  | 0.00013142 | 0.00013142 | 0.00013142 |   0.0 |  0.00
Modify  | 0.72902    | 0.72902    | 0.72902    |   0.0 |  0.01
Other   |            | 0.1951     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975700.0 ave      975700 max      975700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975700
Ave neighs/atom = 121.96250
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 = 273.362189389986, Press = 0.983975831712965
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58195.931   -58195.931   -58483.351   -58483.351    277.98162    277.98162     45798.31     45798.31    2415.5386    2415.5386 
   26000   -58202.307   -58202.307   -58480.703   -58480.703    269.25446    269.25446    45825.258    45825.258    43.118283    43.118283 
Loop time of 5317.89 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1477.193 hours/ns, 0.188 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    | 5316.8     | 5316.8     | 5316.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1949     | 0.1949     | 0.1949     |   0.0 |  0.00
Output  | 0.00013016 | 0.00013016 | 0.00013016 |   0.0 |  0.00
Modify  | 0.73871    | 0.73871    | 0.73871    |   0.0 |  0.01
Other   |            | 0.2013     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975750.0 ave      975750 max      975750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975750
Ave neighs/atom = 121.96875
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 = 273.302405447779, Press = -0.788067911821516
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58202.307   -58202.307   -58480.703   -58480.703    269.25446    269.25446    45825.258    45825.258    43.118283    43.118283 
   27000   -58197.704   -58197.704   -58482.198   -58482.198     275.1522     275.1522    45838.279    45838.279   -957.64679   -957.64679 
Loop time of 5232.55 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1453.487 hours/ns, 0.191 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    | 5231.4     | 5231.4     | 5231.4     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19851    | 0.19851    | 0.19851    |   0.0 |  0.00
Output  | 0.0001388  | 0.0001388  | 0.0001388  |   0.0 |  0.00
Modify  | 0.74293    | 0.74293    | 0.74293    |   0.0 |  0.01
Other   |            | 0.2089     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975640.0 ave      975640 max      975640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975640
Ave neighs/atom = 121.95500
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 = 273.289543612472, Press = 0.606026790474441
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58197.704   -58197.704   -58482.198   -58482.198     275.1522     275.1522    45838.279    45838.279   -957.64679   -957.64679 
   28000   -58203.205   -58203.205   -58484.026   -58484.026    271.59908    271.59908    45819.981    45819.981    386.22285    386.22285 
Loop time of 5236.34 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1454.539 hours/ns, 0.191 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    | 5235.2     | 5235.2     | 5235.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20008    | 0.20008    | 0.20008    |   0.0 |  0.00
Output  | 0.0001182  | 0.0001182  | 0.0001182  |   0.0 |  0.00
Modify  | 0.73958    | 0.73958    | 0.73958    |   0.0 |  0.01
Other   |            | 0.2113     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975738.0 ave      975738 max      975738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975738
Ave neighs/atom = 121.96725
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 = 273.262545826583, Press = 2.07279010265432
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58203.205   -58203.205   -58484.026   -58484.026    271.59908    271.59908    45819.981    45819.981    386.22285    386.22285 
   29000   -58201.878   -58201.878   -58486.119   -58486.119    274.90739    274.90739    45782.211    45782.211    3619.0522    3619.0522 
Loop time of 5305.03 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1473.619 hours/ns, 0.189 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    | 5304       | 5304       | 5304       |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17966    | 0.17966    | 0.17966    |   0.0 |  0.00
Output  | 0.00012641 | 0.00012641 | 0.00012641 |   0.0 |  0.00
Modify  | 0.6913     | 0.6913     | 0.6913     |   0.0 |  0.01
Other   |            | 0.1722     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975714.0 ave      975714 max      975714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975714
Ave neighs/atom = 121.96425
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 = 273.268926874711, Press = -1.35761264101998
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58201.878   -58201.878   -58486.119   -58486.119    274.90739    274.90739    45782.211    45782.211    3619.0522    3619.0522 
   30000   -58196.312   -58196.312   -58478.159   -58478.159    272.59216    272.59216    45856.436    45856.436   -2307.6341   -2307.6341 
Loop time of 5278.23 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1466.176 hours/ns, 0.189 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    | 5277.1     | 5277.1     | 5277.1     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19391    | 0.19391    | 0.19391    |   0.0 |  0.00
Output  | 0.00018618 | 0.00018618 | 0.00018618 |   0.0 |  0.00
Modify  | 0.72727    | 0.72727    | 0.72727    |   0.0 |  0.01
Other   |            | 0.1986     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975796.0 ave      975796 max      975796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975796
Ave neighs/atom = 121.97450
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 = 273.236600494925, Press = -2.07080049773624
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -58196.312   -58196.312   -58478.159   -58478.159    272.59216    272.59216    45856.436    45856.436   -2307.6341   -2307.6341 
   31000   -58195.254   -58195.254   -58477.346   -58477.346    272.82815    272.82815    45842.862    45842.862   -1157.8346   -1157.8346 
Loop time of 5144.69 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1429.079 hours/ns, 0.194 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5143.8     | 5143.8     | 5143.8     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15541    | 0.15541    | 0.15541    |   0.0 |  0.00
Output  | 0.00011292 | 0.00011292 | 0.00011292 |   0.0 |  0.00
Modify  | 0.60655    | 0.60655    | 0.60655    |   0.0 |  0.01
Other   |            | 0.1233     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975652.0 ave      975652 max      975652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975652
Ave neighs/atom = 121.95650
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 = 273.179910584723, Press = 1.8665096289059
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -58195.254   -58195.254   -58477.346   -58477.346    272.82815    272.82815    45842.862    45842.862   -1157.8346   -1157.8346 
   32000   -58202.117   -58202.117   -58483.606   -58483.606    272.24586    272.24586    45810.793    45810.793    1308.4445    1308.4445 
Loop time of 5060.52 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1405.699 hours/ns, 0.198 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    | 5059.7     | 5059.7     | 5059.7     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15004    | 0.15004    | 0.15004    |   0.0 |  0.00
Output  | 0.00013232 | 0.00013232 | 0.00013232 |   0.0 |  0.00
Modify  | 0.58705    | 0.58705    | 0.58705    |   0.0 |  0.01
Other   |            | 0.1144     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975694.0 ave      975694 max      975694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975694
Ave neighs/atom = 121.96175
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 = 273.154467078891, Press = 1.19577376078726
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -58202.117   -58202.117   -58483.606   -58483.606    272.24586    272.24586    45810.793    45810.793    1308.4445    1308.4445 
   33000   -58203.198   -58203.198    -58478.46    -58478.46    266.22259    266.22259    45820.977    45820.977    506.05273    506.05273 
Loop time of 5062.76 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.017 ns/day, 1406.322 hours/ns, 0.198 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    | 5061.9     | 5061.9     | 5061.9     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15101    | 0.15101    | 0.15101    |   0.0 |  0.00
Output  | 0.00012473 | 0.00012473 | 0.00012473 |   0.0 |  0.00
Modify  | 0.58653    | 0.58653    | 0.58653    |   0.0 |  0.01
Other   |            | 0.1151     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975752.0 ave      975752 max      975752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975752
Ave neighs/atom = 121.96900
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 = 273.159732202632, Press = -0.714370704958574
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.8
  ghost atom cutoff = 8.8
  binsize = 4.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.4
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 30.72 | 30.72 | 30.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -58203.198   -58203.198    -58478.46    -58478.46    266.22259    266.22259    45820.977    45820.977    506.05273    506.05273 
   34000   -58199.508   -58199.508   -58480.462   -58480.462     271.7279     271.7279    45870.414    45870.414   -3549.5166   -3549.5166 
Loop time of 5266.16 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.016 ns/day, 1462.821 hours/ns, 0.190 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    | 5265.2     | 5265.2     | 5265.2     |   0.0 | 99.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16753    | 0.16753    | 0.16753    |   0.0 |  0.00
Output  | 0.00012212 | 0.00012212 | 0.00012212 |   0.0 |  0.00
Modify  | 0.64444    | 0.64444    | 0.64444    |   0.0 |  0.01
Other   |            | 0.1446     |            |       |  0.00

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        17695.0 ave       17695 max       17695 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      975688.0 ave      975688 max      975688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 975688
Ave neighs/atom = 121.96100
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
45827.3405074083

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0