# 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 5.457114830613136*${_u_distance}
variable latticeconst_converted equal 5.457114830613136*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.45711483061314
Lattice spacing in x,y,z = 5.4571148 5.4571148 5.4571148
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 (54.571148 54.571148 54.571148)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim SW_LeeHwang_2012GGA_Si__MO_040570764911_001
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 162513.437779338    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 162513.437779338/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 162513.437779338/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 162513.437779338/(1*1*${_u_distance})
variable      V0_metal equal 162513.437779338/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 162513.437779338*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 162513.437779338 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_040570764911_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22415.617   -22415.617    -22718.72    -22718.72       293.15       293.15    162513.44    162513.44    1992.1369    1992.1369 
    1000   -22085.736   -22085.736   -22382.243   -22382.243    286.77059    286.77059    163448.35    163448.35    663.98057    663.98057 
Loop time of 10.8354 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.974 ns/day, 3.010 hours/ns, 92.290 timesteps/s
98.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.485     | 10.485     | 10.485     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041998   | 0.041998   | 0.041998   |   0.0 |  0.39
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.2794     | 0.2794     | 0.2794     |   0.0 |  2.58
Other   |            | 0.0294     |            |       |  0.27

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34.000000
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22085.736   -22085.736   -22382.243   -22382.243    286.77059    286.77059    163448.35    163448.35    663.98057    663.98057 
    2000   -22120.286   -22120.286   -22421.733   -22421.733     291.5485     291.5485    163464.54    163464.54      324.052      324.052 
Loop time of 11.8541 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.289 ns/day, 3.293 hours/ns, 84.359 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.502     | 11.502     | 11.502     |   0.0 | 97.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041656   | 0.041656   | 0.041656   |   0.0 |  0.35
Output  | 7.37e-05   | 7.37e-05   | 7.37e-05   |   0.0 |  0.00
Modify  | 0.28032    | 0.28032    | 0.28032    |   0.0 |  2.36
Other   |            | 0.02977    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      275506.0 ave      275506 max      275506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275506
Ave neighs/atom = 34.438250
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22120.286   -22120.286   -22421.733   -22421.733     291.5485     291.5485    163464.54    163464.54      324.052      324.052 
    3000   -22099.391   -22099.391   -22406.755   -22406.755    297.27089    297.27089    163521.71    163521.71     304.3187     304.3187 
Loop time of 12.0905 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.146 ns/day, 3.358 hours/ns, 82.709 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.734     | 11.734     | 11.734     |   0.0 | 97.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042306   | 0.042306   | 0.042306   |   0.0 |  0.35
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.28426    | 0.28426    | 0.28426    |   0.0 |  2.35
Other   |            | 0.0298     |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274854.0 ave      274854 max      274854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274854
Ave neighs/atom = 34.356750
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22099.391   -22099.391   -22406.755   -22406.755    297.27089    297.27089    163521.71    163521.71     304.3187     304.3187 
    4000   -22110.936   -22110.936   -22422.301   -22422.301    301.14068    301.14068    163482.14    163482.14    440.04948    440.04948 
Loop time of 11.7739 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.338 ns/day, 3.271 hours/ns, 84.934 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    | 11.426     | 11.426     | 11.426     |   0.0 | 97.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04102    | 0.04102    | 0.04102    |   0.0 |  0.35
Output  | 6.43e-05   | 6.43e-05   | 6.43e-05   |   0.0 |  0.00
Modify  | 0.27805    | 0.27805    | 0.27805    |   0.0 |  2.36
Other   |            | 0.02915    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274908.0 ave      274908 max      274908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274908
Ave neighs/atom = 34.363500
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22110.936   -22110.936   -22422.301   -22422.301    301.14068    301.14068    163482.14    163482.14    440.04948    440.04948 
    5000   -22108.474   -22108.474   -22413.372   -22413.372    294.88552    294.88552    163434.86    163434.86     577.7177     577.7177 
Loop time of 11.7181 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.373 ns/day, 3.255 hours/ns, 85.338 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    | 11.371     | 11.371     | 11.371     |   0.0 | 97.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041032   | 0.041032   | 0.041032   |   0.0 |  0.35
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.27749    | 0.27749    | 0.27749    |   0.0 |  2.37
Other   |            | 0.02883    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274466.0 ave      274466 max      274466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274466
Ave neighs/atom = 34.308250
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 = 294.89481355291, Press = -229.723033828792
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22108.474   -22108.474   -22413.372   -22413.372    294.88552    294.88552    163434.86    163434.86     577.7177     577.7177 
    6000    -22104.37    -22104.37   -22414.121   -22414.121    299.57947    299.57947    163409.08    163409.08    762.36841    762.36841 
Loop time of 12.0396 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.176 ns/day, 3.344 hours/ns, 83.059 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    | 11.682     | 11.682     | 11.682     |   0.0 | 97.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041406   | 0.041406   | 0.041406   |   0.0 |  0.34
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.28689    | 0.28689    | 0.28689    |   0.0 |  2.38
Other   |            | 0.02934    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274816.0 ave      274816 max      274816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274816
Ave neighs/atom = 34.352000
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 = 292.673679454349, Press = -21.5798835248581
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -22104.37    -22104.37   -22414.121   -22414.121    299.57947    299.57947    163409.08    163409.08    762.36841    762.36841 
    7000   -22113.378   -22113.378   -22408.348   -22408.348    285.28423    285.28423    163461.75    163461.75    464.25421    464.25421 
Loop time of 12.0194 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.188 ns/day, 3.339 hours/ns, 83.199 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    | 11.661     | 11.661     | 11.661     |   0.0 | 97.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041338   | 0.041338   | 0.041338   |   0.0 |  0.34
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.28724    | 0.28724    | 0.28724    |   0.0 |  2.39
Other   |            | 0.02933    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274938.0 ave      274938 max      274938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274938
Ave neighs/atom = 34.367250
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 = 293.113180562422, Press = -10.4925975384259
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -22113.378   -22113.378   -22408.348   -22408.348    285.28423    285.28423    163461.75    163461.75    464.25421    464.25421 
    8000   -22102.433   -22102.433   -22412.276   -22412.276    299.66858    299.66858    163548.99    163548.99    220.88726    220.88726 
Loop time of 11.9128 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.253 ns/day, 3.309 hours/ns, 83.943 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    | 11.555     | 11.555     | 11.555     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041313   | 0.041313   | 0.041313   |   0.0 |  0.35
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.28695    | 0.28695    | 0.28695    |   0.0 |  2.41
Other   |            | 0.029      |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274778.0 ave      274778 max      274778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274778
Ave neighs/atom = 34.347250
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 = 293.125058305174, Press = -4.97804275100986
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22102.433   -22102.433   -22412.276   -22412.276    299.66858    299.66858    163548.99    163548.99    220.88726    220.88726 
    9000   -22110.583   -22110.583   -22414.441   -22414.441    293.88017    293.88017    163524.97    163524.97    257.08942    257.08942 
Loop time of 11.6209 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.435 ns/day, 3.228 hours/ns, 86.052 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    | 11.273     | 11.273     | 11.273     |   0.0 | 97.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039939   | 0.039939   | 0.039939   |   0.0 |  0.34
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.27958    | 0.27958    | 0.27958    |   0.0 |  2.41
Other   |            | 0.0284     |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274656.0 ave      274656 max      274656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274656
Ave neighs/atom = 34.332000
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 = 293.069203895464, Press = -3.32047263496861
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22110.583   -22110.583   -22414.441   -22414.441    293.88017    293.88017    163524.97    163524.97    257.08942    257.08942 
   10000   -22109.111   -22109.111   -22414.177   -22414.177    295.04812    295.04812    163505.99    163505.99    303.75355    303.75355 
Loop time of 11.3237 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.630 ns/day, 3.145 hours/ns, 88.310 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    | 10.982     | 10.982     | 10.982     |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039159   | 0.039159   | 0.039159   |   0.0 |  0.35
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.27448    | 0.27448    | 0.27448    |   0.0 |  2.42
Other   |            | 0.02779    |            |       |  0.25

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274562.0 ave      274562 max      274562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274562
Ave neighs/atom = 34.320250
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 = 293.144523761396, Press = -3.33694520688697
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22109.111   -22109.111   -22414.177   -22414.177    295.04812    295.04812    163505.99    163505.99    303.75355    303.75355 
   11000   -22102.042   -22102.042   -22407.144   -22407.144    295.08339    295.08339    163435.81    163435.81    648.81546    648.81546 
Loop time of 11.5122 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.505 ns/day, 3.198 hours/ns, 86.865 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    | 11.167     | 11.167     | 11.167     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039174   | 0.039174   | 0.039174   |   0.0 |  0.34
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.27781    | 0.27781    | 0.27781    |   0.0 |  2.41
Other   |            | 0.02813    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274814.0 ave      274814 max      274814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274814
Ave neighs/atom = 34.351750
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 = 293.233486916115, Press = -4.17723067881106
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22102.042   -22102.042   -22407.144   -22407.144    295.08339    295.08339    163435.81    163435.81    648.81546    648.81546 
   12000    -22110.73    -22110.73   -22414.892   -22414.892    294.17383    294.17383     163410.9     163410.9    699.53051    699.53051 
Loop time of 11.3803 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.592 ns/day, 3.161 hours/ns, 87.871 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    | 11.039     | 11.039     | 11.039     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038677   | 0.038677   | 0.038677   |   0.0 |  0.34
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.27488    | 0.27488    | 0.27488    |   0.0 |  2.42
Other   |            | 0.02758    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274806.0 ave      274806 max      274806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274806
Ave neighs/atom = 34.350750
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 = 293.127911830217, Press = -4.53721631811687
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -22110.73    -22110.73   -22414.892   -22414.892    294.17383    294.17383     163410.9     163410.9    699.53051    699.53051 
   13000   -22107.738   -22107.738   -22412.099   -22412.099    294.36737    294.36737    163480.78    163480.78    424.91843    424.91843 
Loop time of 10.4942 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.233 ns/day, 2.915 hours/ns, 95.291 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    | 10.173     | 10.173     | 10.173     |   0.0 | 96.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036578   | 0.036578   | 0.036578   |   0.0 |  0.35
Output  | 6.91e-05   | 6.91e-05   | 6.91e-05   |   0.0 |  0.00
Modify  | 0.25904    | 0.25904    | 0.25904    |   0.0 |  2.47
Other   |            | 0.02515    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274696.0 ave      274696 max      274696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274696
Ave neighs/atom = 34.337000
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 = 293.138087113172, Press = -3.09353643934684
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -22107.738   -22107.738   -22412.099   -22412.099    294.36737    294.36737    163480.78    163480.78    424.91843    424.91843 
   14000   -22104.563   -22104.563   -22408.087   -22408.087    293.55737    293.55737    163534.18    163534.18    244.06426    244.06426 
Loop time of 11.0566 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.814 ns/day, 3.071 hours/ns, 90.444 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    | 10.723     | 10.723     | 10.723     |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037945   | 0.037945   | 0.037945   |   0.0 |  0.34
Output  | 4.6e-05    | 4.6e-05    | 4.6e-05    |   0.0 |  0.00
Modify  | 0.26881    | 0.26881    | 0.26881    |   0.0 |  2.43
Other   |            | 0.02658    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274538.0 ave      274538 max      274538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274538
Ave neighs/atom = 34.317250
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 = 293.180195631892, Press = -2.11937304570107
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22104.563   -22104.563   -22408.087   -22408.087    293.55737    293.55737    163534.18    163534.18    244.06426    244.06426 
   15000   -22109.906   -22109.906   -22416.929   -22416.929    296.94068    296.94068    163550.66    163550.66    136.71737    136.71737 
Loop time of 10.7982 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.001 ns/day, 2.999 hours/ns, 92.608 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    | 10.472     | 10.472     | 10.472     |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037159   | 0.037159   | 0.037159   |   0.0 |  0.34
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.26325    | 0.26325    | 0.26325    |   0.0 |  2.44
Other   |            | 0.0259     |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274834.0 ave      274834 max      274834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274834
Ave neighs/atom = 34.354250
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 = 293.172857772055, Press = -1.67093109518319
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22109.906   -22109.906   -22416.929   -22416.929    296.94068    296.94068    163550.66    163550.66    136.71737    136.71737 
   16000   -22109.023   -22109.023   -22413.792   -22413.792    294.76131    294.76131    163537.29    163537.29    186.67742    186.67742 
Loop time of 10.7598 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.030 ns/day, 2.989 hours/ns, 92.939 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    | 10.435     | 10.435     | 10.435     |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036966   | 0.036966   | 0.036966   |   0.0 |  0.34
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.26264    | 0.26264    | 0.26264    |   0.0 |  2.44
Other   |            | 0.02553    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274676.0 ave      274676 max      274676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274676
Ave neighs/atom = 34.334500
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 = 293.175568507447, Press = -1.94864938029252
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22109.023   -22109.023   -22413.792   -22413.792    294.76131    294.76131    163537.29    163537.29    186.67742    186.67742 
   17000   -22107.459   -22107.459    -22414.82    -22414.82    297.26888    297.26888    163488.73    163488.73    415.91136    415.91136 
Loop time of 11.0347 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.830 ns/day, 3.065 hours/ns, 90.623 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    | 10.702     | 10.702     | 10.702     |   0.0 | 96.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037605   | 0.037605   | 0.037605   |   0.0 |  0.34
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.26821    | 0.26821    | 0.26821    |   0.0 |  2.43
Other   |            | 0.02641    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274788.0 ave      274788 max      274788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274788
Ave neighs/atom = 34.348500
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 = 293.095865529259, Press = -2.99903881877706
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22107.459   -22107.459    -22414.82    -22414.82    297.26888    297.26888    163488.73    163488.73    415.91136    415.91136 
   18000   -22106.431   -22106.431   -22402.661   -22402.661    286.50296    286.50296    163529.69    163529.69    199.75967    199.75967 
Loop time of 10.5988 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.152 ns/day, 2.944 hours/ns, 94.350 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    | 10.277     | 10.277     | 10.277     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036632   | 0.036632   | 0.036632   |   0.0 |  0.35
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.2602     | 0.2602     | 0.2602     |   0.0 |  2.45
Other   |            | 0.02536    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274670.0 ave      274670 max      274670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274670
Ave neighs/atom = 34.333750
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 = 293.073774671266, Press = -2.38518124551553
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -22106.431   -22106.431   -22402.661   -22402.661    286.50296    286.50296    163529.69    163529.69    199.75967    199.75967 
   19000   -22116.491   -22116.491   -22414.632   -22414.632    288.35171    288.35171    163553.57    163553.57    98.704656    98.704656 
Loop time of 10.7768 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.017 ns/day, 2.994 hours/ns, 92.792 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    | 10.451     | 10.451     | 10.451     |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037086   | 0.037086   | 0.037086   |   0.0 |  0.34
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.26277    | 0.26277    | 0.26277    |   0.0 |  2.44
Other   |            | 0.02582    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6723.00 ave        6723 max        6723 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:      275012.0 ave      275012 max      275012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275012
Ave neighs/atom = 34.376500
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 = 293.002650778325, Press = -1.47211910093311
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -22116.491   -22116.491   -22414.632   -22414.632    288.35171    288.35171    163553.57    163553.57    98.704656    98.704656 
   20000   -22106.087   -22106.087     -22413.4     -22413.4    297.22138    297.22138    163572.79    163572.79     58.46534     58.46534 
Loop time of 10.9521 on 1 procs for 1000 steps with 8000 atoms

Performance: 7.889 ns/day, 3.042 hours/ns, 91.307 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    | 10.623     | 10.623     | 10.623     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037224   | 0.037224   | 0.037224   |   0.0 |  0.34
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.26548    | 0.26548    | 0.26548    |   0.0 |  2.42
Other   |            | 0.02614    |            |       |  0.24

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274604.0 ave      274604 max      274604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274604
Ave neighs/atom = 34.325500
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 = 292.931806430505, Press = -1.17307103250918
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -22106.087   -22106.087     -22413.4     -22413.4    297.22138    297.22138    163572.79    163572.79     58.46534     58.46534 
   21000   -22104.025   -22104.025   -22411.034   -22411.034    296.92835    296.92835    163562.18    163562.18    152.72684    152.72684 
Loop time of 10.5053 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.224 ns/day, 2.918 hours/ns, 95.190 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    | 10.186     | 10.186     | 10.186     |   0.0 | 96.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036259   | 0.036259   | 0.036259   |   0.0 |  0.35
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.25793    | 0.25793    | 0.25793    |   0.0 |  2.46
Other   |            | 0.02462    |            |       |  0.23

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274622.0 ave      274622 max      274622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274622
Ave neighs/atom = 34.327750
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 = 292.980705943461, Press = -1.52348700410131
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -22104.025   -22104.025   -22411.034   -22411.034    296.92835    296.92835    163562.18    163562.18    152.72684    152.72684 
   22000   -22100.987   -22100.987    -22405.99    -22405.99    294.98726    294.98726    163535.06    163535.06    255.86522    255.86522 
Loop time of 10.137 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.523 ns/day, 2.816 hours/ns, 98.648 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    | 9.826      | 9.826      | 9.826      |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03538    | 0.03538    | 0.03538    |   0.0 |  0.35
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.25235    | 0.25235    | 0.25235    |   0.0 |  2.49
Other   |            | 0.02321    |            |       |  0.23

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274788.0 ave      274788 max      274788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274788
Ave neighs/atom = 34.348500
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 = 292.985471450117, Press = -2.79240719056678
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -22100.987   -22100.987    -22405.99    -22405.99    294.98726    294.98726    163535.06    163535.06    255.86522    255.86522 
   23000   -22107.315   -22107.315   -22412.822   -22412.822    295.47517    295.47517    163560.71    163560.71    156.64484    156.64484 
Loop time of 9.8442 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.777 ns/day, 2.735 hours/ns, 101.583 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    | 9.5389     | 9.5389     | 9.5389     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03481    | 0.03481    | 0.03481    |   0.0 |  0.35
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.2486     | 0.2486     | 0.2486     |   0.0 |  2.53
Other   |            | 0.02188    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274676.0 ave      274676 max      274676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274676
Ave neighs/atom = 34.334500
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 = 293.080730109532, Press = -1.68607862469812
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -22107.315   -22107.315   -22412.822   -22412.822    295.47517    295.47517    163560.71    163560.71    156.64484    156.64484 
   24000   -22106.415   -22106.415   -22409.252   -22409.252    292.89315    292.89315    163606.28    163606.28   -50.887368   -50.887368 
Loop time of 9.82466 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.794 ns/day, 2.729 hours/ns, 101.785 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    | 9.5203     | 9.5203     | 9.5203     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034851   | 0.034851   | 0.034851   |   0.0 |  0.35
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.2477     | 0.2477     | 0.2477     |   0.0 |  2.52
Other   |            | 0.0218     |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274596.0 ave      274596 max      274596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274596
Ave neighs/atom = 34.324500
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 = 293.112882492723, Press = -1.02338587969841
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -22106.415   -22106.415   -22409.252   -22409.252    292.89315    292.89315    163606.28    163606.28   -50.887368   -50.887368 
   25000   -22111.833   -22111.833   -22409.592   -22409.592     287.9813     287.9813    163649.55    163649.55   -245.75267   -245.75267 
Loop time of 9.83676 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.783 ns/day, 2.732 hours/ns, 101.659 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    | 9.5319     | 9.5319     | 9.5319     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034859   | 0.034859   | 0.034859   |   0.0 |  0.35
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.24812    | 0.24812    | 0.24812    |   0.0 |  2.52
Other   |            | 0.02182    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274648.0 ave      274648 max      274648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274648
Ave neighs/atom = 34.331000
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 = 293.11181007258, Press = -0.989110758639321
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -22111.833   -22111.833   -22409.592   -22409.592     287.9813     287.9813    163649.55    163649.55   -245.75267   -245.75267 
   26000   -22106.697   -22106.697   -22404.126   -22404.126     287.6624     287.6624    163689.59    163689.59   -382.02662   -382.02662 
Loop time of 9.82226 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.796 ns/day, 2.728 hours/ns, 101.810 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    | 9.5174     | 9.5174     | 9.5174     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034842   | 0.034842   | 0.034842   |   0.0 |  0.35
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.24807    | 0.24807    | 0.24807    |   0.0 |  2.53
Other   |            | 0.02194    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274738.0 ave      274738 max      274738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274738
Ave neighs/atom = 34.342250
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 = 293.068155368428, Press = -1.36523736526126
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -22106.697   -22106.697   -22404.126   -22404.126     287.6624     287.6624    163689.59    163689.59   -382.02662   -382.02662 
   27000   -22112.548   -22112.548   -22409.399   -22409.399    287.10341    287.10341    163734.83    163734.83   -620.50322   -620.50322 
Loop time of 9.79537 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.820 ns/day, 2.721 hours/ns, 102.089 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    | 9.491      | 9.491      | 9.491      |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03467    | 0.03467    | 0.03467    |   0.0 |  0.35
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.24781    | 0.24781    | 0.24781    |   0.0 |  2.53
Other   |            | 0.02187    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274792.0 ave      274792 max      274792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274792
Ave neighs/atom = 34.349000
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 = 293.017837046178, Press = -2.24434350195674
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -22112.548   -22112.548   -22409.399   -22409.399    287.10341    287.10341    163734.83    163734.83   -620.50322   -620.50322 
   28000   -22105.785   -22105.785    -22407.42    -22407.42     291.7301     291.7301    163657.48    163657.48   -231.89927   -231.89927 
Loop time of 9.85366 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.768 ns/day, 2.737 hours/ns, 101.485 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    | 9.5469     | 9.5469     | 9.5469     |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035055   | 0.035055   | 0.035055   |   0.0 |  0.36
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.24936    | 0.24936    | 0.24936    |   0.0 |  2.53
Other   |            | 0.02233    |            |       |  0.23

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274624.0 ave      274624 max      274624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274624
Ave neighs/atom = 34.328000
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 = 293.002672801763, Press = -1.08755117297788
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -22105.785   -22105.785    -22407.42    -22407.42     291.7301     291.7301    163657.48    163657.48   -231.89927   -231.89927 
   29000   -22113.273   -22113.273   -22414.121   -22414.121    290.96854    290.96854    163631.21    163631.21   -199.60281   -199.60281 
Loop time of 9.81332 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.804 ns/day, 2.726 hours/ns, 101.902 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    | 9.5079     | 9.5079     | 9.5079     |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034994   | 0.034994   | 0.034994   |   0.0 |  0.36
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.24838    | 0.24838    | 0.24838    |   0.0 |  2.53
Other   |            | 0.02198    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274558.0 ave      274558 max      274558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274558
Ave neighs/atom = 34.319750
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 = 293.007947077973, Press = -0.695125620053685
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -22113.273   -22113.273   -22414.121   -22414.121    290.96854    290.96854    163631.21    163631.21   -199.60281   -199.60281 
   30000   -22109.328   -22109.328   -22414.833   -22414.833    295.47272    295.47272    163682.07    163682.07    -368.7682    -368.7682 
Loop time of 9.8092 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.808 ns/day, 2.725 hours/ns, 101.945 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    | 9.5044     | 9.5044     | 9.5044     |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034838   | 0.034838   | 0.034838   |   0.0 |  0.36
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.24791    | 0.24791    | 0.24791    |   0.0 |  2.53
Other   |            | 0.02198    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274480.0 ave      274480 max      274480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274480
Ave neighs/atom = 34.310000
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 = 293.028675610429, Press = -0.730034624397108
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -22109.328   -22109.328   -22414.833   -22414.833    295.47272    295.47272    163682.07    163682.07    -368.7682    -368.7682 
   31000   -22100.859   -22100.859    -22410.47    -22410.47    299.44422    299.44422    163746.88    163746.88    -567.0013    -567.0013 
Loop time of 9.82782 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.791 ns/day, 2.730 hours/ns, 101.752 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    | 9.523      | 9.523      | 9.523      |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034727   | 0.034727   | 0.034727   |   0.0 |  0.35
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.2483     | 0.2483     | 0.2483     |   0.0 |  2.53
Other   |            | 0.02177    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274474.0 ave      274474 max      274474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274474
Ave neighs/atom = 34.309250
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 = 293.040032592337, Press = -0.836163786845932
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -22100.859   -22100.859    -22410.47    -22410.47    299.44422    299.44422    163746.88    163746.88    -567.0013    -567.0013 
   32000   -22110.813   -22110.813   -22411.696   -22411.696    291.00329    291.00329    163783.76    163783.76   -780.95466   -780.95466 
Loop time of 9.83996 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.781 ns/day, 2.733 hours/ns, 101.626 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    | 9.5352     | 9.5352     | 9.5352     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034831   | 0.034831   | 0.034831   |   0.0 |  0.35
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.24797    | 0.24797    | 0.24797    |   0.0 |  2.52
Other   |            | 0.02194    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274548.0 ave      274548 max      274548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274548
Ave neighs/atom = 34.318500
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 = 293.089282120242, Press = -1.16690341475484
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -22110.813   -22110.813   -22411.696   -22411.696    291.00329    291.00329    163783.76    163783.76   -780.95466   -780.95466 
   33000   -22103.813   -22103.813    -22411.65    -22411.65    297.72844    297.72844    163742.55    163742.55   -585.97722   -585.97722 
Loop time of 9.83897 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.781 ns/day, 2.733 hours/ns, 101.637 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    | 9.5331     | 9.5331     | 9.5331     |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03504    | 0.03504    | 0.03504    |   0.0 |  0.36
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.2488     | 0.2488     | 0.2488     |   0.0 |  2.53
Other   |            | 0.02202    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274500.0 ave      274500 max      274500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274500
Ave neighs/atom = 34.312500
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 = 293.12744749093, Press = -0.72638125120397
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -22103.813   -22103.813    -22411.65    -22411.65    297.72844    297.72844    163742.55    163742.55   -585.97722   -585.97722 
   34000   -22115.951   -22115.951    -22414.37    -22414.37    288.62031    288.62031    163637.71    163637.71   -264.13165   -264.13165 
Loop time of 9.83732 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.783 ns/day, 2.733 hours/ns, 101.654 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    | 9.5321     | 9.5321     | 9.5321     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034962   | 0.034962   | 0.034962   |   0.0 |  0.36
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.24827    | 0.24827    | 0.24827    |   0.0 |  2.52
Other   |            | 0.02194    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274536.0 ave      274536 max      274536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274536
Ave neighs/atom = 34.317000
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 = 293.122069527079, Press = -0.337215682823923
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -22115.951   -22115.951    -22414.37    -22414.37    288.62031    288.62031    163637.71    163637.71   -264.13165   -264.13165 
   35000   -22107.656   -22107.656    -22409.69    -22409.69    292.11591    292.11591    163653.17    163653.17   -256.95098   -256.95098 
Loop time of 9.82316 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.796 ns/day, 2.729 hours/ns, 101.800 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    | 9.5183     | 9.5183     | 9.5183     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034929   | 0.034929   | 0.034929   |   0.0 |  0.36
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.24806    | 0.24806    | 0.24806    |   0.0 |  2.53
Other   |            | 0.02187    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274498.0 ave      274498 max      274498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274498
Ave neighs/atom = 34.312250
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 = 293.108480211588, Press = -0.308728557167733
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -22107.656   -22107.656    -22409.69    -22409.69    292.11591    292.11591    163653.17    163653.17   -256.95098   -256.95098 
   36000   -22117.635   -22117.635   -22417.857   -22417.857    290.36372    290.36372    163656.81    163656.81   -321.28076   -321.28076 
Loop time of 9.81162 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.806 ns/day, 2.725 hours/ns, 101.920 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    | 9.5064     | 9.5064     | 9.5064     |   0.0 | 96.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034844   | 0.034844   | 0.034844   |   0.0 |  0.36
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.24833    | 0.24833    | 0.24833    |   0.0 |  2.53
Other   |            | 0.02203    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274734.0 ave      274734 max      274734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274734
Ave neighs/atom = 34.341750
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 = 293.066419053588, Press = -0.295864341098214
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -22117.635   -22117.635   -22417.857   -22417.857    290.36372    290.36372    163656.81    163656.81   -321.28076   -321.28076 
   37000   -22106.125   -22106.125   -22408.616   -22408.616      292.558      292.558    163755.65    163755.65   -627.24193   -627.24193 
Loop time of 9.82981 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.790 ns/day, 2.731 hours/ns, 101.731 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    | 9.5254     | 9.5254     | 9.5254     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034829   | 0.034829   | 0.034829   |   0.0 |  0.35
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.24779    | 0.24779    | 0.24779    |   0.0 |  2.52
Other   |            | 0.02173    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274542.0 ave      274542 max      274542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274542
Ave neighs/atom = 34.317750
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 = 293.061895402825, Press = -0.255634308558393
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 = 5.7893487
  ghost atom cutoff = 5.7893487
  binsize = 2.8946743, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.78934866
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -22106.125   -22106.125   -22408.616   -22408.616      292.558      292.558    163755.65    163755.65   -627.24193   -627.24193 
   38000   -22104.595   -22104.595   -22406.585   -22406.585    292.07358    292.07358    163779.81    163779.81   -754.57289   -754.57289 
Loop time of 9.83376 on 1 procs for 1000 steps with 8000 atoms

Performance: 8.786 ns/day, 2.732 hours/ns, 101.691 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    | 9.5289     | 9.5289     | 9.5289     |   0.0 | 96.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034745   | 0.034745   | 0.034745   |   0.0 |  0.35
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.24821    | 0.24821    | 0.24821    |   0.0 |  2.52
Other   |            | 0.02188    |            |       |  0.22

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      274464.0 ave      274464 max      274464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 274464
Ave neighs/atom = 34.308000
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
163589.601754367

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0