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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.5200000256299973*${_u_distance}
variable latticeconst_converted equal 3.5200000256299973*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000002563
Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200000 35.200000 35.200000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200000 35.200000 35.200000)
  create_atoms CPU = 0.009 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_EtesamiAsadi_2018_Ni__MO_937008984446_001
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2089526979    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*${_u_distance})
variable      V0_metal equal 43614.2089526979/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2089526979*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2089526979 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_937008984446_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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17638.129   -17638.129       -17800       -17800       313.15       313.15    43614.209    43614.209    3964.1854    3964.1854 
    1000    -17464.31    -17464.31   -17634.847   -17634.847    329.91498    329.91498    44122.101    44122.101    1210.4118    1210.4118 
Loop time of 359.045 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.241 ns/day, 99.735 hours/ns, 2.785 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 358.02     | 358.02     | 358.02     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15844    | 0.15844    | 0.15844    |   0.0 |  0.04
Output  | 0.00022955 | 0.00022955 | 0.00022955 |   0.0 |  0.00
Modify  | 0.75943    | 0.75943    | 0.75943    |   0.0 |  0.21
Other   |            | 0.1033     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -17464.31    -17464.31   -17634.847   -17634.847    329.91498    329.91498    44122.101    44122.101    1210.4118    1210.4118 
    2000   -17475.581   -17475.581    -17635.82    -17635.82    309.99216    309.99216    44136.632    44136.632    445.33298    445.33298 
Loop time of 400.702 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.216 ns/day, 111.306 hours/ns, 2.496 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 399.63     | 399.63     | 399.63     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16405    | 0.16405    | 0.16405    |   0.0 |  0.04
Output  | 0.00021779 | 0.00021779 | 0.00021779 |   0.0 |  0.00
Modify  | 0.80175    | 0.80175    | 0.80175    |   0.0 |  0.20
Other   |            | 0.1069     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      315130.0 ave      315130 max      315130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315130
Ave neighs/atom = 78.782500
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17475.581   -17475.581    -17635.82    -17635.82    309.99216    309.99216    44136.632    44136.632    445.33298    445.33298 
    3000   -17473.986   -17473.986   -17636.798   -17636.798    314.97037    314.97037    44143.517    44143.517    82.484069    82.484069 
Loop time of 381.792 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.226 ns/day, 106.053 hours/ns, 2.619 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 380.78     | 380.78     | 380.78     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15828    | 0.15828    | 0.15828    |   0.0 |  0.04
Output  | 0.00028388 | 0.00028388 | 0.00028388 |   0.0 |  0.00
Modify  | 0.75287    | 0.75287    | 0.75287    |   0.0 |  0.20
Other   |            | 0.1044     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314786.0 ave      314786 max      314786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314786
Ave neighs/atom = 78.696500
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17473.986   -17473.986   -17636.798   -17636.798    314.97037    314.97037    44143.517    44143.517    82.484069    82.484069 
    4000   -17471.493   -17471.493   -17635.181   -17635.181    316.66517    316.66517    44145.197    44145.197    210.80842    210.80842 
Loop time of 396.885 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.218 ns/day, 110.246 hours/ns, 2.520 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    | 395.8      | 395.8      | 395.8      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16521    | 0.16521    | 0.16521    |   0.0 |  0.04
Output  | 0.00021838 | 0.00021838 | 0.00021838 |   0.0 |  0.00
Modify  | 0.81002    | 0.81002    | 0.81002    |   0.0 |  0.20
Other   |            | 0.1069     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314826.0 ave      314826 max      314826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314826
Ave neighs/atom = 78.706500
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17471.493   -17471.493   -17635.181   -17635.181    316.66517    316.66517    44145.197    44145.197    210.80842    210.80842 
    5000   -17475.698   -17475.698   -17636.588   -17636.588    311.25177    311.25177    44158.268    44158.268   -545.44027   -545.44027 
Loop time of 397.808 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.217 ns/day, 110.502 hours/ns, 2.514 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 396.72     | 396.72     | 396.72     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16678    | 0.16678    | 0.16678    |   0.0 |  0.04
Output  | 0.0002553  | 0.0002553  | 0.0002553  |   0.0 |  0.00
Modify  | 0.81357    | 0.81357    | 0.81357    |   0.0 |  0.20
Other   |            | 0.1078     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314688.0 ave      314688 max      314688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314688
Ave neighs/atom = 78.672000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 314.039343610874, Press = -731.702432520197
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17475.698   -17475.698   -17636.588   -17636.588    311.25177    311.25177    44158.268    44158.268   -545.44027   -545.44027 
    6000   -17470.056   -17470.056   -17632.384   -17632.384    314.03534    314.03534    44186.653    44186.653   -1319.7142   -1319.7142 
Loop time of 398.771 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.217 ns/day, 110.770 hours/ns, 2.508 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    | 397.67     | 397.67     | 397.67     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16433    | 0.16433    | 0.16433    |   0.0 |  0.04
Output  | 0.00022466 | 0.00022466 | 0.00022466 |   0.0 |  0.00
Modify  | 0.83305    | 0.83305    | 0.83305    |   0.0 |  0.21
Other   |            | 0.1071     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314844.0 ave      314844 max      314844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314844
Ave neighs/atom = 78.711000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.662382204484, Press = -81.9847462700985
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17470.056   -17470.056   -17632.384   -17632.384    314.03534    314.03534    44186.653    44186.653   -1319.7142   -1319.7142 
    7000   -17476.355   -17476.355   -17636.979   -17636.979    310.73645    310.73645    44203.861    44203.861   -2487.2612   -2487.2612 
Loop time of 362.271 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.238 ns/day, 100.631 hours/ns, 2.760 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    | 361.29     | 361.29     | 361.29     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15398    | 0.15398    | 0.15398    |   0.0 |  0.04
Output  | 0.00017804 | 0.00017804 | 0.00017804 |   0.0 |  0.00
Modify  | 0.73103    | 0.73103    | 0.73103    |   0.0 |  0.20
Other   |            | 0.09942    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314770.0 ave      314770 max      314770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314770
Ave neighs/atom = 78.692500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.971557609799, Press = -38.7647805808559
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17476.355   -17476.355   -17636.979   -17636.979    310.73645    310.73645    44203.861    44203.861   -2487.2612   -2487.2612 
    8000   -17469.791   -17469.791   -17632.433   -17632.433    314.64259    314.64259    44198.161    44198.161   -1728.2228   -1728.2228 
Loop time of 389.274 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.222 ns/day, 108.132 hours/ns, 2.569 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 388.22     | 388.22     | 388.22     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16064    | 0.16064    | 0.16064    |   0.0 |  0.04
Output  | 0.00017485 | 0.00017485 | 0.00017485 |   0.0 |  0.00
Modify  | 0.79168    | 0.79168    | 0.79168    |   0.0 |  0.20
Other   |            | 0.104      |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314612.0 ave      314612 max      314612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314612
Ave neighs/atom = 78.653000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.155490554315, Press = -9.97003841576721
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17469.791   -17469.791   -17632.433   -17632.433    314.64259    314.64259    44198.161    44198.161   -1728.2228   -1728.2228 
    9000   -17474.206   -17474.206   -17635.307   -17635.307     311.6605     311.6605    44171.995    44171.995   -962.89174   -962.89174 
Loop time of 400.673 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.216 ns/day, 111.298 hours/ns, 2.496 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 399.57     | 399.57     | 399.57     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16758    | 0.16758    | 0.16758    |   0.0 |  0.04
Output  | 0.00018089 | 0.00018089 | 0.00018089 |   0.0 |  0.00
Modify  | 0.82719    | 0.82719    | 0.82719    |   0.0 |  0.21
Other   |            | 0.1075     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314764.0 ave      314764 max      314764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314764
Ave neighs/atom = 78.691000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.223304426399, Press = -5.59178543779881
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17474.206   -17474.206   -17635.307   -17635.307     311.6605     311.6605    44171.995    44171.995   -962.89174   -962.89174 
   10000   -17472.904   -17472.904   -17633.994   -17633.994    311.63893    311.63893    44156.138    44156.138   -226.31106   -226.31106 
Loop time of 399.801 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.216 ns/day, 111.056 hours/ns, 2.501 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 398.69     | 398.69     | 398.69     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16768    | 0.16768    | 0.16768    |   0.0 |  0.04
Output  | 0.00024984 | 0.00024984 | 0.00024984 |   0.0 |  0.00
Modify  | 0.83725    | 0.83725    | 0.83725    |   0.0 |  0.21
Other   |            | 0.1084     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314810.0 ave      314810 max      314810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314810
Ave neighs/atom = 78.702500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.666985166812, Press = -1.06487526224076
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17472.904   -17472.904   -17633.994   -17633.994    311.63893    311.63893    44156.138    44156.138   -226.31106   -226.31106 
   11000   -17472.815   -17472.815   -17633.284   -17633.284    310.43765    310.43765    44170.707    44170.707   -766.91427   -766.91427 
Loop time of 385.715 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 107.143 hours/ns, 2.593 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    | 384.66     | 384.66     | 384.66     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16059    | 0.16059    | 0.16059    |   0.0 |  0.04
Output  | 0.0001795  | 0.0001795  | 0.0001795  |   0.0 |  0.00
Modify  | 0.78733    | 0.78733    | 0.78733    |   0.0 |  0.20
Other   |            | 0.104      |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314788.0 ave      314788 max      314788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314788
Ave neighs/atom = 78.697000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.582648464364, Press = -0.419445399378739
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17472.815   -17472.815   -17633.284   -17633.284    310.43765    310.43765    44170.707    44170.707   -766.91427   -766.91427 
   12000    -17469.88    -17469.88   -17631.157   -17631.157    312.00062    312.00062    44181.676    44181.676   -941.67531   -941.67531 
Loop time of 342.158 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.253 ns/day, 95.044 hours/ns, 2.923 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    | 341.25     | 341.25     | 341.25     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14977    | 0.14977    | 0.14977    |   0.0 |  0.04
Output  | 0.0001764  | 0.0001764  | 0.0001764  |   0.0 |  0.00
Modify  | 0.66881    | 0.66881    | 0.66881    |   0.0 |  0.20
Other   |            | 0.09346    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314684.0 ave      314684 max      314684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314684
Ave neighs/atom = 78.671000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.528224530703, Press = 6.85847244970889
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -17469.88    -17469.88   -17631.157   -17631.157    312.00062    312.00062    44181.676    44181.676   -941.67531   -941.67531 
   13000   -17476.701   -17476.701   -17637.178   -17637.178    310.45263    310.45263    44144.969    44144.969   -120.53646   -120.53646 
Loop time of 345.842 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.250 ns/day, 96.067 hours/ns, 2.891 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 344.92     | 344.92     | 344.92     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1497     | 0.1497     | 0.1497     |   0.0 |  0.04
Output  | 0.00018029 | 0.00018029 | 0.00018029 |   0.0 |  0.00
Modify  | 0.681      | 0.681      | 0.681      |   0.0 |  0.20
Other   |            | 0.09434    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314752.0 ave      314752 max      314752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314752
Ave neighs/atom = 78.688000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.377945036178, Press = 5.74194556683261
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17476.701   -17476.701   -17637.178   -17637.178    310.45263    310.45263    44144.969    44144.969   -120.53646   -120.53646 
   14000   -17475.671   -17475.671   -17635.747   -17635.747    309.67648    309.67648    44132.154    44132.154    539.61988    539.61988 
Loop time of 341.711 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.253 ns/day, 94.920 hours/ns, 2.926 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 340.8      | 340.8      | 340.8      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1495     | 0.1495     | 0.1495     |   0.0 |  0.04
Output  | 0.00018755 | 0.00018755 | 0.00018755 |   0.0 |  0.00
Modify  | 0.66957    | 0.66957    | 0.66957    |   0.0 |  0.20
Other   |            | 0.0935     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314838.0 ave      314838 max      314838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314838
Ave neighs/atom = 78.709500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.375388560576, Press = 1.95703581427964
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17475.671   -17475.671   -17635.747   -17635.747    309.67648    309.67648    44132.154    44132.154    539.61988    539.61988 
   15000   -17470.931   -17470.931   -17634.828   -17634.828    317.07117    317.07117    44126.582    44126.582    974.15786    974.15786 
Loop time of 341.905 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.253 ns/day, 94.974 hours/ns, 2.925 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 340.99     | 340.99     | 340.99     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14842    | 0.14842    | 0.14842    |   0.0 |  0.04
Output  | 0.00021702 | 0.00021702 | 0.00021702 |   0.0 |  0.00
Modify  | 0.6701     | 0.6701     | 0.6701     |   0.0 |  0.20
Other   |            | 0.09286    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314808.0 ave      314808 max      314808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314808
Ave neighs/atom = 78.702000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.228668138705, Press = 0.338596397508972
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17470.931   -17470.931   -17634.828   -17634.828    317.07117    317.07117    44126.582    44126.582    974.15786    974.15786 
   16000   -17477.684   -17477.684   -17640.682   -17640.682    315.33152    315.33152    44101.173    44101.173    1347.5655    1347.5655 
Loop time of 365.722 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.236 ns/day, 101.589 hours/ns, 2.734 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 364.74     | 364.74     | 364.74     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15358    | 0.15358    | 0.15358    |   0.0 |  0.04
Output  | 0.00017653 | 0.00017653 | 0.00017653 |   0.0 |  0.00
Modify  | 0.7317     | 0.7317     | 0.7317     |   0.0 |  0.20
Other   |            | 0.09886    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314892.0 ave      314892 max      314892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314892
Ave neighs/atom = 78.723000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.103474471374, Press = -0.440866916632745
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17477.684   -17477.684   -17640.682   -17640.682    315.33152    315.33152    44101.173    44101.173    1347.5655    1347.5655 
   17000   -17471.095   -17471.095   -17633.317   -17633.317    313.83056    313.83056    44089.703    44089.703    2673.4924    2673.4924 
Loop time of 393.026 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.220 ns/day, 109.174 hours/ns, 2.544 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 391.94     | 391.94     | 391.94     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16361    | 0.16361    | 0.16361    |   0.0 |  0.04
Output  | 0.00018024 | 0.00018024 | 0.00018024 |   0.0 |  0.00
Modify  | 0.81475    | 0.81475    | 0.81475    |   0.0 |  0.21
Other   |            | 0.1066     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314796.0 ave      314796 max      314796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314796
Ave neighs/atom = 78.699000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.972255707121, Press = -1.72253081129295
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17471.095   -17471.095   -17633.317   -17633.317    313.83056    313.83056    44089.703    44089.703    2673.4924    2673.4924 
   18000   -17472.144   -17472.144   -17635.508   -17635.508    316.03848    316.03848    44063.186    44063.186    3576.3588    3576.3588 
Loop time of 387.434 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.621 hours/ns, 2.581 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 386.37     | 386.37     | 386.37     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16066    | 0.16066    | 0.16066    |   0.0 |  0.04
Output  | 0.00024957 | 0.00024957 | 0.00024957 |   0.0 |  0.00
Modify  | 0.80012    | 0.80012    | 0.80012    |   0.0 |  0.21
Other   |            | 0.1047     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      315038.0 ave      315038 max      315038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315038
Ave neighs/atom = 78.759500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.916207094324, Press = -2.96140448249311
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17472.144   -17472.144   -17635.508   -17635.508    316.03848    316.03848    44063.186    44063.186    3576.3588    3576.3588 
   19000   -17474.122   -17474.122   -17635.914   -17635.914    312.99722    312.99722    44109.182    44109.182    1545.5146    1545.5146 
Loop time of 372.839 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.232 ns/day, 103.566 hours/ns, 2.682 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    | 371.83     | 371.83     | 371.83     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15824    | 0.15824    | 0.15824    |   0.0 |  0.04
Output  | 0.00022323 | 0.00022323 | 0.00022323 |   0.0 |  0.00
Modify  | 0.75327    | 0.75327    | 0.75327    |   0.0 |  0.20
Other   |            | 0.1017     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      315114.0 ave      315114 max      315114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 315114
Ave neighs/atom = 78.778500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.038744842872, Press = -3.44840049231347
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17474.122   -17474.122   -17635.914   -17635.914    312.99722    312.99722    44109.182    44109.182    1545.5146    1545.5146 
   20000   -17472.171   -17472.171   -17635.059   -17635.059    315.11772    315.11772    44132.545    44132.545    605.71889    605.71889 
Loop time of 376.373 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.230 ns/day, 104.548 hours/ns, 2.657 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    | 375.34     | 375.34     | 375.34     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15903    | 0.15903    | 0.15903    |   0.0 |  0.04
Output  | 0.00017902 | 0.00017902 | 0.00017902 |   0.0 |  0.00
Modify  | 0.76723    | 0.76723    | 0.76723    |   0.0 |  0.20
Other   |            | 0.1031     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314958.0 ave      314958 max      314958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314958
Ave neighs/atom = 78.739500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.072698287775, Press = -2.57462303195867
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17472.171   -17472.171   -17635.059   -17635.059    315.11772    315.11772    44132.545    44132.545    605.71889    605.71889 
   21000    -17478.72    -17478.72   -17635.695   -17635.695    303.67894    303.67894    44121.749    44121.749     880.9692     880.9692 
Loop time of 382.07 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.226 ns/day, 106.131 hours/ns, 2.617 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 381.02     | 381.02     | 381.02     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16056    | 0.16056    | 0.16056    |   0.0 |  0.04
Output  | 0.00022731 | 0.00022731 | 0.00022731 |   0.0 |  0.00
Modify  | 0.78788    | 0.78788    | 0.78788    |   0.0 |  0.21
Other   |            | 0.1036     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314872.0 ave      314872 max      314872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314872
Ave neighs/atom = 78.718000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.004117393396, Press = -2.99229534404422
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -17478.72    -17478.72   -17635.695   -17635.695    303.67894    303.67894    44121.749    44121.749     880.9692     880.9692 
   22000   -17473.529   -17473.529   -17632.467   -17632.467    307.47695    307.47695    44136.021    44136.021    762.81219    762.81219 
Loop time of 397.459 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.217 ns/day, 110.405 hours/ns, 2.516 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 396.36     | 396.36     | 396.36     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16622    | 0.16622    | 0.16622    |   0.0 |  0.04
Output  | 0.00029558 | 0.00029558 | 0.00029558 |   0.0 |  0.00
Modify  | 0.82842    | 0.82842    | 0.82842    |   0.0 |  0.21
Other   |            | 0.1072     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314902.0 ave      314902 max      314902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314902
Ave neighs/atom = 78.725500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.024538522771, Press = -3.43525650484706
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17473.529   -17473.529   -17632.467   -17632.467    307.47695    307.47695    44136.021    44136.021    762.81219    762.81219 
   23000   -17468.475   -17468.475   -17632.676   -17632.676    317.65718    317.65718    44157.095    44157.095    -26.65385    -26.65385 
Loop time of 399.55 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.216 ns/day, 110.986 hours/ns, 2.503 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 398.45     | 398.45     | 398.45     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1649     | 0.1649     | 0.1649     |   0.0 |  0.04
Output  | 0.00022698 | 0.00022698 | 0.00022698 |   0.0 |  0.00
Modify  | 0.82995    | 0.82995    | 0.82995    |   0.0 |  0.21
Other   |            | 0.1066     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314916.0 ave      314916 max      314916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314916
Ave neighs/atom = 78.729000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.090675455921, Press = -5.05946697555853
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17468.475   -17468.475   -17632.676   -17632.676    317.65718    317.65718    44157.095    44157.095    -26.65385    -26.65385 
   24000   -17475.217   -17475.217   -17636.985   -17636.985    312.95217    312.95217    44174.619    44174.619   -1337.8014   -1337.8014 
Loop time of 389.315 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.222 ns/day, 108.143 hours/ns, 2.569 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 388.25     | 388.25     | 388.25     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16261    | 0.16261    | 0.16261    |   0.0 |  0.04
Output  | 0.00021986 | 0.00021986 | 0.00021986 |   0.0 |  0.00
Modify  | 0.79564    | 0.79564    | 0.79564    |   0.0 |  0.20
Other   |            | 0.1047     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314894.0 ave      314894 max      314894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314894
Ave neighs/atom = 78.723500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.17197981526, Press = -5.64273275671538
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17475.217   -17475.217   -17636.985   -17636.985    312.95217    312.95217    44174.619    44174.619   -1337.8014   -1337.8014 
   25000   -17474.394   -17474.394    -17634.45    -17634.45    309.63964    309.63964    44166.942    44166.942   -688.21605   -688.21605 
Loop time of 394.632 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.219 ns/day, 109.620 hours/ns, 2.534 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 393.54     | 393.54     | 393.54     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1635     | 0.1635     | 0.1635     |   0.0 |  0.04
Output  | 0.00018242 | 0.00018242 | 0.00018242 |   0.0 |  0.00
Modify  | 0.81975    | 0.81975    | 0.81975    |   0.0 |  0.21
Other   |            | 0.1074     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314762.0 ave      314762 max      314762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314762
Ave neighs/atom = 78.690500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.232525681447, Press = -2.79765440803093
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17474.394   -17474.394    -17634.45    -17634.45    309.63964    309.63964    44166.942    44166.942   -688.21605   -688.21605 
   26000   -17471.806   -17471.806   -17633.091   -17633.091    312.01802    312.01802    44175.245    44175.245   -836.30834   -836.30834 
Loop time of 392.3 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.220 ns/day, 108.972 hours/ns, 2.549 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 391.22     | 391.22     | 391.22     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16176    | 0.16176    | 0.16176    |   0.0 |  0.04
Output  | 0.00017707 | 0.00017707 | 0.00017707 |   0.0 |  0.00
Modify  | 0.81708    | 0.81708    | 0.81708    |   0.0 |  0.21
Other   |            | 0.1055     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314726.0 ave      314726 max      314726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314726
Ave neighs/atom = 78.681500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.144638429188, Press = -2.0753501608762
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17471.806   -17471.806   -17633.091   -17633.091    312.01802    312.01802    44175.245    44175.245   -836.30834   -836.30834 
   27000    -17479.42    -17479.42   -17639.991   -17639.991    310.63561    310.63561    44165.515    44165.515   -1309.4459   -1309.4459 
Loop time of 375.276 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.230 ns/day, 104.243 hours/ns, 2.665 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 374.25     | 374.25     | 374.25     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15667    | 0.15667    | 0.15667    |   0.0 |  0.04
Output  | 0.00017769 | 0.00017769 | 0.00017769 |   0.0 |  0.00
Modify  | 0.76338    | 0.76338    | 0.76338    |   0.0 |  0.20
Other   |            | 0.1025     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314786.0 ave      314786 max      314786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314786
Ave neighs/atom = 78.696500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.099684890201, Press = -1.78867520702216
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000    -17479.42    -17479.42   -17639.991   -17639.991    310.63561    310.63561    44165.515    44165.515   -1309.4459   -1309.4459 
   28000   -17472.454   -17472.454   -17632.546   -17632.546    309.70972    309.70972    44194.904    44194.904   -1662.6614   -1662.6614 
Loop time of 390.544 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.221 ns/day, 108.484 hours/ns, 2.561 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 389.48     | 389.48     | 389.48     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.161      | 0.161      | 0.161      |   0.0 |  0.04
Output  | 0.00017798 | 0.00017798 | 0.00017798 |   0.0 |  0.00
Modify  | 0.79902    | 0.79902    | 0.79902    |   0.0 |  0.20
Other   |            | 0.105      |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314682.0 ave      314682 max      314682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314682
Ave neighs/atom = 78.670500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.045405241559, Press = -1.75152398448299
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17472.454   -17472.454   -17632.546   -17632.546    309.70972    309.70972    44194.904    44194.904   -1662.6614   -1662.6614 
   29000   -17474.064   -17474.064   -17635.047   -17635.047    311.43223    311.43223    44224.882    44224.882   -3183.1806   -3183.1806 
Loop time of 396.731 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.218 ns/day, 110.203 hours/ns, 2.521 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 395.64     | 395.64     | 395.64     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16302    | 0.16302    | 0.16302    |   0.0 |  0.04
Output  | 0.00017773 | 0.00017773 | 0.00017773 |   0.0 |  0.00
Modify  | 0.82077    | 0.82077    | 0.82077    |   0.0 |  0.21
Other   |            | 0.106      |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314684.0 ave      314684 max      314684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314684
Ave neighs/atom = 78.671000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.014974771676, Press = -1.00851987153216
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17474.064   -17474.064   -17635.047   -17635.047    311.43223    311.43223    44224.882    44224.882   -3183.1806   -3183.1806 
   30000   -17466.969   -17466.969   -17631.169   -17631.169    317.65476    317.65476    44228.273    44228.273   -2824.6366   -2824.6366 
Loop time of 399.766 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.216 ns/day, 111.046 hours/ns, 2.501 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 398.66     | 398.66     | 398.66     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16388    | 0.16388    | 0.16388    |   0.0 |  0.04
Output  | 0.00047956 | 0.00047956 | 0.00047956 |   0.0 |  0.00
Modify  | 0.8369     | 0.8369     | 0.8369     |   0.0 |  0.21
Other   |            | 0.1073     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314658.0 ave      314658 max      314658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314658
Ave neighs/atom = 78.664500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.086099409344, Press = 0.684961724186544
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17466.969   -17466.969   -17631.169   -17631.169    317.65476    317.65476    44228.273    44228.273   -2824.6366   -2824.6366 
   31000   -17474.174   -17474.174   -17635.075   -17635.075    311.27507    311.27507    44164.631    44164.631   -636.83219   -636.83219 
Loop time of 393.632 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.219 ns/day, 109.342 hours/ns, 2.540 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    | 392.55     | 392.55     | 392.55     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16283    | 0.16283    | 0.16283    |   0.0 |  0.04
Output  | 0.0001771  | 0.0001771  | 0.0001771  |   0.0 |  0.00
Modify  | 0.81284    | 0.81284    | 0.81284    |   0.0 |  0.21
Other   |            | 0.1062     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      314760.0 ave      314760 max      314760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 314760
Ave neighs/atom = 78.690000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
44148.3706572158

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0