# 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 3.5192936509847637*${_u_distance}
variable latticeconst_converted equal 3.5192936509847637*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51929365098476
Lattice spacing in x,y,z = 3.5192937 3.5192937 3.5192937
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 (35.192937 35.192937 35.192937)
  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 (35.192937 35.192937 35.192937)
  create_atoms CPU = 0.002 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 EAM_Dynamo_BelandTammMu_2017_FeNiCr__MO_715003088863_000
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 43587.9574278218    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43587.9574278218/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43587.9574278218/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43587.9574278218/(1*1*${_u_distance})
variable      V0_metal equal 43587.9574278218/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43587.9574278218*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43587.9574278218 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_715003088863_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17668.113   -17668.113   -17798.969   -17798.969       253.15       253.15    43587.957    43587.957    3206.6578    3206.6578 
    1000   -17525.227   -17525.227   -17658.528   -17658.528    257.87936    257.87936    43593.057    43593.057   -56.729946   -56.729946 
Loop time of 27.5497 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.136 ns/day, 7.653 hours/ns, 36.298 timesteps/s
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.138     | 27.138     | 27.138     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064039   | 0.064039   | 0.064039   |   0.0 |  0.23
Output  | 0.00022048 | 0.00022048 | 0.00022048 |   0.0 |  0.00
Modify  | 0.28932    | 0.28932    | 0.28932    |   0.0 |  1.05
Other   |            | 0.05807    |            |       |  0.21

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704000.0 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17525.227   -17525.227   -17658.528   -17658.528    257.87936    257.87936    43593.057    43593.057   -56.729946   -56.729946 
    2000   -17535.096   -17535.096    -17668.52    -17668.52    258.11763    258.11763    43553.513    43553.513    1445.4539    1445.4539 
Loop time of 27.3873 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.155 ns/day, 7.608 hours/ns, 36.513 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    | 27         | 27         | 27         |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0629     | 0.0629     | 0.0629     |   0.0 |  0.23
Output  | 0.00013599 | 0.00013599 | 0.00013599 |   0.0 |  0.00
Modify  | 0.28168    | 0.28168    | 0.28168    |   0.0 |  1.03
Other   |            | 0.04255    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697880.0 ave      697880 max      697880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697880
Ave neighs/atom = 174.47000
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17535.096   -17535.096    -17668.52    -17668.52    258.11763    258.11763    43553.513    43553.513    1445.4539    1445.4539 
    3000   -17533.599   -17533.599   -17661.597   -17661.597    247.62058    247.62058    43606.922    43606.922   -649.80302   -649.80302 
Loop time of 27.6229 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.128 ns/day, 7.673 hours/ns, 36.202 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    | 27.231     | 27.231     | 27.231     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063356   | 0.063356   | 0.063356   |   0.0 |  0.23
Output  | 9.8037e-05 | 9.8037e-05 | 9.8037e-05 |   0.0 |  0.00
Modify  | 0.28481    | 0.28481    | 0.28481    |   0.0 |  1.03
Other   |            | 0.04353    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698814.0 ave      698814 max      698814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698814
Ave neighs/atom = 174.70350
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17533.599   -17533.599   -17661.597   -17661.597    247.62058    247.62058    43606.922    43606.922   -649.80302   -649.80302 
    4000   -17532.409   -17532.409   -17659.144   -17659.144    245.17824    245.17824    43602.969    43602.969   -762.80551   -762.80551 
Loop time of 27.5179 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.140 ns/day, 7.644 hours/ns, 36.340 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    | 27.128     | 27.128     | 27.128     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062993   | 0.062993   | 0.062993   |   0.0 |  0.23
Output  | 0.00014511 | 0.00014511 | 0.00014511 |   0.0 |  0.00
Modify  | 0.28292    | 0.28292    | 0.28292    |   0.0 |  1.03
Other   |            | 0.04336    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697526.0 ave      697526 max      697526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697526
Ave neighs/atom = 174.38150
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17532.409   -17532.409   -17659.144   -17659.144    245.17824    245.17824    43602.969    43602.969   -762.80551   -762.80551 
    5000   -17534.736   -17534.736   -17660.491   -17660.491    243.28115    243.28115    43540.929    43540.929    1542.0872    1542.0872 
Loop time of 27.4483 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.148 ns/day, 7.625 hours/ns, 36.432 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    | 27.06      | 27.06      | 27.06      |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062659   | 0.062659   | 0.062659   |   0.0 |  0.23
Output  | 7.5302e-05 | 7.5302e-05 | 7.5302e-05 |   0.0 |  0.00
Modify  | 0.28287    | 0.28287    | 0.28287    |   0.0 |  1.03
Other   |            | 0.04294    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697154.0 ave      697154 max      697154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697154
Ave neighs/atom = 174.28850
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 = 251.307172931767, Press = -449.011424279246
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17534.736   -17534.736   -17660.491   -17660.491    243.28115    243.28115    43540.929    43540.929    1542.0872    1542.0872 
    6000    -17531.12    -17531.12   -17656.379   -17656.379    242.32356    242.32356    43609.772    43609.772   -967.77918   -967.77918 
Loop time of 27.5402 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.137 ns/day, 7.650 hours/ns, 36.311 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    | 27.143     | 27.143     | 27.143     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063043   | 0.063043   | 0.063043   |   0.0 |  0.23
Output  | 0.00010076 | 0.00010076 | 0.00010076 |   0.0 |  0.00
Modify  | 0.29072    | 0.29072    | 0.29072    |   0.0 |  1.06
Other   |            | 0.04293    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698494.0 ave      698494 max      698494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698494
Ave neighs/atom = 174.62350
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 = 252.800202385546, Press = -17.6980112529455
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -17531.12    -17531.12   -17656.379   -17656.379    242.32356    242.32356    43609.772    43609.772   -967.77918   -967.77918 
    7000   -17535.012   -17535.012   -17666.275   -17666.275    253.93688    253.93688    43608.796    43608.796    -713.2837    -713.2837 
Loop time of 27.3896 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.154 ns/day, 7.608 hours/ns, 36.510 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    | 26.993     | 26.993     | 26.993     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063002   | 0.063002   | 0.063002   |   0.0 |  0.23
Output  | 7.4136e-05 | 7.4136e-05 | 7.4136e-05 |   0.0 |  0.00
Modify  | 0.29011    | 0.29011    | 0.29011    |   0.0 |  1.06
Other   |            | 0.04307    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697124.0 ave      697124 max      697124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697124
Ave neighs/atom = 174.28100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.083230883139, Press = -25.2996609687526
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17535.012   -17535.012   -17666.275   -17666.275    253.93688    253.93688    43608.796    43608.796    -713.2837    -713.2837 
    8000   -17533.416   -17533.416   -17664.988   -17664.988    254.53369    254.53369    43580.563    43580.563    433.83433    433.83433 
Loop time of 27.5577 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.135 ns/day, 7.655 hours/ns, 36.287 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    | 27.16      | 27.16      | 27.16      |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063229   | 0.063229   | 0.063229   |   0.0 |  0.23
Output  | 0.00010158 | 0.00010158 | 0.00010158 |   0.0 |  0.00
Modify  | 0.29093    | 0.29093    | 0.29093    |   0.0 |  1.06
Other   |            | 0.04303    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698924.0 ave      698924 max      698924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698924
Ave neighs/atom = 174.73100
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 = 252.984796787017, Press = -16.4031107512574
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17533.416   -17533.416   -17664.988   -17664.988    254.53369    254.53369    43580.563    43580.563    433.83433    433.83433 
    9000   -17529.818   -17529.818   -17666.216   -17666.216    263.87119    263.87119    43589.117    43589.117    159.17698    159.17698 
Loop time of 27.4468 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.148 ns/day, 7.624 hours/ns, 36.434 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    | 27.051     | 27.051     | 27.051     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063061   | 0.063061   | 0.063061   |   0.0 |  0.23
Output  | 8.1087e-05 | 8.1087e-05 | 8.1087e-05 |   0.0 |  0.00
Modify  | 0.29028    | 0.29028    | 0.29028    |   0.0 |  1.06
Other   |            | 0.04285    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698024.0 ave      698024 max      698024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698024
Ave neighs/atom = 174.50600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.02400610995, Press = -12.4718888896445
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17529.818   -17529.818   -17666.216   -17666.216    263.87119    263.87119    43589.117    43589.117    159.17698    159.17698 
   10000   -17534.956   -17534.956   -17660.599   -17660.599    243.06501    243.06501    43588.024    43588.024   -167.84376   -167.84376 
Loop time of 27.4842 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.144 ns/day, 7.634 hours/ns, 36.385 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    | 27.087     | 27.087     | 27.087     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062893   | 0.062893   | 0.062893   |   0.0 |  0.23
Output  | 0.00011245 | 0.00011245 | 0.00011245 |   0.0 |  0.00
Modify  | 0.2913     | 0.2913     | 0.2913     |   0.0 |  1.06
Other   |            | 0.04335    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698738.0 ave      698738 max      698738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698738
Ave neighs/atom = 174.68450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.125326863199, Press = -9.40517359389289
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17534.956   -17534.956   -17660.599   -17660.599    243.06501    243.06501    43588.024    43588.024   -167.84376   -167.84376 
   11000   -17530.777   -17530.777   -17661.797   -17661.797    253.46614    253.46614    43576.622    43576.622    514.26333    514.26333 
Loop time of 27.703 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.119 ns/day, 7.695 hours/ns, 36.097 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    | 27.299     | 27.299     | 27.299     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06467    | 0.06467    | 0.06467    |   0.0 |  0.23
Output  | 7.6694e-05 | 7.6694e-05 | 7.6694e-05 |   0.0 |  0.00
Modify  | 0.29545    | 0.29545    | 0.29545    |   0.0 |  1.07
Other   |            | 0.04355    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697882.0 ave      697882 max      697882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697882
Ave neighs/atom = 174.47050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.123080484943, Press = -3.99022867442167
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17530.777   -17530.777   -17661.797   -17661.797    253.46614    253.46614    43576.622    43576.622    514.26333    514.26333 
   12000   -17536.643   -17536.643   -17663.054   -17663.054    244.55087    244.55087    43620.018    43620.018   -1382.6656   -1382.6656 
Loop time of 28.2185 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.062 ns/day, 7.838 hours/ns, 35.438 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    | 27.804     | 27.804     | 27.804     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065785   | 0.065785   | 0.065785   |   0.0 |  0.23
Output  | 0.00011261 | 0.00011261 | 0.00011261 |   0.0 |  0.00
Modify  | 0.30272    | 0.30272    | 0.30272    |   0.0 |  1.07
Other   |            | 0.04631    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697602.0 ave      697602 max      697602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697602
Ave neighs/atom = 174.40050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.225024908004, Press = -5.59442199450108
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17536.643   -17536.643   -17663.054   -17663.054    244.55087    244.55087    43620.018    43620.018   -1382.6656   -1382.6656 
   13000   -17530.873   -17530.873   -17661.164   -17661.164    252.05697    252.05697     43576.88     43576.88    324.93653    324.93653 
Loop time of 29.1299 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.966 ns/day, 8.092 hours/ns, 34.329 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    | 28.695     | 28.695     | 28.695     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06714    | 0.06714    | 0.06714    |   0.0 |  0.23
Output  | 7.5715e-05 | 7.5715e-05 | 7.5715e-05 |   0.0 |  0.00
Modify  | 0.32321    | 0.32321    | 0.32321    |   0.0 |  1.11
Other   |            | 0.04487    |            |       |  0.15

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697504.0 ave      697504 max      697504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697504
Ave neighs/atom = 174.37600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.340874548496, Press = -10.312760295971
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17530.873   -17530.873   -17661.164   -17661.164    252.05697    252.05697     43576.88     43576.88    324.93653    324.93653 
   14000   -17533.693   -17533.693   -17666.011   -17666.011    255.97703    255.97703    43539.467    43539.467    1851.5689    1851.5689 
Loop time of 27.5562 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.135 ns/day, 7.654 hours/ns, 36.290 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    | 27.171     | 27.171     | 27.171     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06187    | 0.06187    | 0.06187    |   0.0 |  0.22
Output  | 0.00010312 | 0.00010312 | 0.00010312 |   0.0 |  0.00
Modify  | 0.28305    | 0.28305    | 0.28305    |   0.0 |  1.03
Other   |            | 0.0398     |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697844.0 ave      697844 max      697844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697844
Ave neighs/atom = 174.46100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.420055961391, Press = -0.927196175835657
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17533.693   -17533.693   -17666.011   -17666.011    255.97703    255.97703    43539.467    43539.467    1851.5689    1851.5689 
   15000   -17532.999   -17532.999   -17663.481   -17663.481    252.42705    252.42705    43613.827    43613.827   -985.37323   -985.37323 
Loop time of 27.2443 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.171 ns/day, 7.568 hours/ns, 36.705 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    | 26.867     | 26.867     | 26.867     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060501   | 0.060501   | 0.060501   |   0.0 |  0.22
Output  | 0.00010664 | 0.00010664 | 0.00010664 |   0.0 |  0.00
Modify  | 0.27799    | 0.27799    | 0.27799    |   0.0 |  1.02
Other   |            | 0.03888    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698620.0 ave      698620 max      698620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698620
Ave neighs/atom = 174.65500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.518109520697, Press = -1.50903486949641
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17532.999   -17532.999   -17663.481   -17663.481    252.42705    252.42705    43613.827    43613.827   -985.37323   -985.37323 
   16000   -17534.494   -17534.494   -17661.306   -17661.306    245.32726    245.32726    43609.979    43609.979   -867.80662   -867.80662 
Loop time of 28.7346 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.007 ns/day, 7.982 hours/ns, 34.801 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    | 28.308     | 28.308     | 28.308     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067379   | 0.067379   | 0.067379   |   0.0 |  0.23
Output  | 7.4468e-05 | 7.4468e-05 | 7.4468e-05 |   0.0 |  0.00
Modify  | 0.31429    | 0.31429    | 0.31429    |   0.0 |  1.09
Other   |            | 0.045      |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697652.0 ave      697652 max      697652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697652
Ave neighs/atom = 174.41300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.542967457203, Press = -5.00905041959618
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17534.494   -17534.494   -17661.306   -17661.306    245.32726    245.32726    43609.979    43609.979   -867.80662   -867.80662 
   17000   -17528.824   -17528.824   -17661.982   -17661.982    257.60181    257.60181    43588.019    43588.019    41.553998    41.553998 
Loop time of 27.283 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.167 ns/day, 7.579 hours/ns, 36.653 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    | 26.905     | 26.905     | 26.905     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061033   | 0.061033   | 0.061033   |   0.0 |  0.22
Output  | 7.2586e-05 | 7.2586e-05 | 7.2586e-05 |   0.0 |  0.00
Modify  | 0.27767    | 0.27767    | 0.27767    |   0.0 |  1.02
Other   |            | 0.03924    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698284.0 ave      698284 max      698284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698284
Ave neighs/atom = 174.57100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.611614227515, Press = -4.35646594386961
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17528.824   -17528.824   -17661.982   -17661.982    257.60181    257.60181    43588.019    43588.019    41.553998    41.553998 
   18000   -17533.624   -17533.624   -17665.272   -17665.272    254.68219    254.68219    43560.711    43560.711    1182.4039    1182.4039 
Loop time of 27.2256 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.173 ns/day, 7.563 hours/ns, 36.730 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    | 26.847     | 26.847     | 26.847     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061105   | 0.061105   | 0.061105   |   0.0 |  0.22
Output  | 8.0957e-05 | 8.0957e-05 | 8.0957e-05 |   0.0 |  0.00
Modify  | 0.27845    | 0.27845    | 0.27845    |   0.0 |  1.02
Other   |            | 0.03895    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697996.0 ave      697996 max      697996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697996
Ave neighs/atom = 174.49900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.624824890222, Press = -1.97402309568507
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17533.624   -17533.624   -17665.272   -17665.272    254.68219    254.68219    43560.711    43560.711    1182.4039    1182.4039 
   19000   -17531.931   -17531.931   -17663.763   -17663.763     255.0373     255.0373     43608.95     43608.95   -804.96769   -804.96769 
Loop time of 27.3362 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.161 ns/day, 7.593 hours/ns, 36.582 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    | 26.958     | 26.958     | 26.958     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060591   | 0.060591   | 0.060591   |   0.0 |  0.22
Output  | 0.00010135 | 0.00010135 | 0.00010135 |   0.0 |  0.00
Modify  | 0.27915    | 0.27915    | 0.27915    |   0.0 |  1.02
Other   |            | 0.03869    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698916.0 ave      698916 max      698916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698916
Ave neighs/atom = 174.72900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.624331836207, Press = -1.68004648011883
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17531.931   -17531.931   -17663.763   -17663.763     255.0373     255.0373     43608.95     43608.95   -804.96769   -804.96769 
   20000   -17533.811   -17533.811   -17662.988   -17662.988    249.90042    249.90042    43617.583    43617.583   -1115.2832   -1115.2832 
Loop time of 27.5581 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.135 ns/day, 7.655 hours/ns, 36.287 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    | 27.172     | 27.172     | 27.172     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061454   | 0.061454   | 0.061454   |   0.0 |  0.22
Output  | 7.4569e-05 | 7.4569e-05 | 7.4569e-05 |   0.0 |  0.00
Modify  | 0.28497    | 0.28497    | 0.28497    |   0.0 |  1.03
Other   |            | 0.03951    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697932.0 ave      697932 max      697932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697932
Ave neighs/atom = 174.48300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.613642007477, Press = -6.90014816586953
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17533.811   -17533.811   -17662.988   -17662.988    249.90042    249.90042    43617.583    43617.583   -1115.2832   -1115.2832 
   21000   -17531.288   -17531.288   -17661.895   -17661.895    252.66732    252.66732    43513.299    43513.299    2827.3189    2827.3189 
Loop time of 27.2982 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.165 ns/day, 7.583 hours/ns, 36.632 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    | 26.919     | 26.919     | 26.919     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06098    | 0.06098    | 0.06098    |   0.0 |  0.22
Output  | 0.00010085 | 0.00010085 | 0.00010085 |   0.0 |  0.00
Modify  | 0.2787     | 0.2787     | 0.2787     |   0.0 |  1.02
Other   |            | 0.03903    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697884.0 ave      697884 max      697884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697884
Ave neighs/atom = 174.47100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.610028653219, Press = -3.93522027698487
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17531.288   -17531.288   -17661.895   -17661.895    252.66732    252.66732    43513.299    43513.299    2827.3189    2827.3189 
   22000   -17533.194   -17533.194   -17661.622   -17661.622    248.45189    248.45189    43578.126    43578.126    317.84551    317.84551 
Loop time of 27.2911 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.166 ns/day, 7.581 hours/ns, 36.642 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    | 26.913     | 26.913     | 26.913     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060859   | 0.060859   | 0.060859   |   0.0 |  0.22
Output  | 7.3503e-05 | 7.3503e-05 | 7.3503e-05 |   0.0 |  0.00
Modify  | 0.27811    | 0.27811    | 0.27811    |   0.0 |  1.02
Other   |            | 0.03885    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      699000.0 ave      699000 max      699000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699000
Ave neighs/atom = 174.75000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.585583649943, Press = -0.436500957600481
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17533.194   -17533.194   -17661.622   -17661.622    248.45189    248.45189    43578.126    43578.126    317.84551    317.84551 
   23000   -17531.425   -17531.425   -17663.475   -17663.475    255.45911    255.45911    43608.181    43608.181   -748.69474   -748.69474 
Loop time of 27.2056 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.176 ns/day, 7.557 hours/ns, 36.757 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    | 26.829     | 26.829     | 26.829     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060533   | 0.060533   | 0.060533   |   0.0 |  0.22
Output  | 0.00010268 | 0.00010268 | 0.00010268 |   0.0 |  0.00
Modify  | 0.27703    | 0.27703    | 0.27703    |   0.0 |  1.02
Other   |            | 0.03875    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698146.0 ave      698146 max      698146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698146
Ave neighs/atom = 174.53650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.603666833549, Press = -2.39949492159241
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17531.425   -17531.425   -17663.475   -17663.475    255.45911    255.45911    43608.181    43608.181   -748.69474   -748.69474 
   24000   -17530.879   -17530.879   -17663.668   -17663.668    256.88924    256.88924     43582.59     43582.59    298.78613    298.78613 
Loop time of 28.0036 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.085 ns/day, 7.779 hours/ns, 35.710 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    | 27.589     | 27.589     | 27.589     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066782   | 0.066782   | 0.066782   |   0.0 |  0.24
Output  | 7.5534e-05 | 7.5534e-05 | 7.5534e-05 |   0.0 |  0.00
Modify  | 0.3018     | 0.3018     | 0.3018     |   0.0 |  1.08
Other   |            | 0.04581    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697936.0 ave      697936 max      697936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697936
Ave neighs/atom = 174.48400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.580814546933, Press = -2.60547278382083
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17530.879   -17530.879   -17663.668   -17663.668    256.88924    256.88924     43582.59     43582.59    298.78613    298.78613 
   25000   -17534.815   -17534.815   -17666.456   -17666.456    254.66782    254.66782    43569.086    43569.086    763.07005    763.07005 
Loop time of 27.908 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.096 ns/day, 7.752 hours/ns, 35.832 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    | 27.503     | 27.503     | 27.503     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065459   | 0.065459   | 0.065459   |   0.0 |  0.23
Output  | 7.3919e-05 | 7.3919e-05 | 7.3919e-05 |   0.0 |  0.00
Modify  | 0.29513    | 0.29513    | 0.29513    |   0.0 |  1.06
Other   |            | 0.04464    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698158.0 ave      698158 max      698158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698158
Ave neighs/atom = 174.53950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.639164869834, Press = -1.64760428179826
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17534.815   -17534.815   -17666.456   -17666.456    254.66782    254.66782    43569.086    43569.086    763.07005    763.07005 
   26000   -17531.859   -17531.859   -17663.424   -17663.424    254.52135    254.52135    43607.434    43607.434   -711.73501   -711.73501 
Loop time of 27.3501 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.159 ns/day, 7.597 hours/ns, 36.563 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    | 26.97      | 26.97      | 26.97      |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061122   | 0.061122   | 0.061122   |   0.0 |  0.22
Output  | 7.4662e-05 | 7.4662e-05 | 7.4662e-05 |   0.0 |  0.00
Modify  | 0.28059    | 0.28059    | 0.28059    |   0.0 |  1.03
Other   |            | 0.0381     |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698332.0 ave      698332 max      698332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698332
Ave neighs/atom = 174.58300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.633258765881, Press = -0.907899757444629
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17531.859   -17531.859   -17663.424   -17663.424    254.52135    254.52135    43607.434    43607.434   -711.73501   -711.73501 
   27000   -17535.113   -17535.113   -17666.992   -17666.992    255.12727    255.12727        43636        43636   -1763.7649   -1763.7649 
Loop time of 27.0372 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.196 ns/day, 7.510 hours/ns, 36.986 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    | 26.666     | 26.666     | 26.666     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05992    | 0.05992    | 0.05992    |   0.0 |  0.22
Output  | 0.00010241 | 0.00010241 | 0.00010241 |   0.0 |  0.00
Modify  | 0.27377    | 0.27377    | 0.27377    |   0.0 |  1.01
Other   |            | 0.03728    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697916.0 ave      697916 max      697916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697916
Ave neighs/atom = 174.47900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.587376820887, Press = -3.1968533681926
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17535.113   -17535.113   -17666.992   -17666.992    255.12727    255.12727        43636        43636   -1763.7649   -1763.7649 
   28000   -17532.296   -17532.296   -17663.845   -17663.845    254.49032    254.49032    43566.159    43566.159    934.13237    934.13237 
Loop time of 27.1639 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.181 ns/day, 7.546 hours/ns, 36.814 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    | 26.79      | 26.79      | 26.79      |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060042   | 0.060042   | 0.060042   |   0.0 |  0.22
Output  | 8.0098e-05 | 8.0098e-05 | 8.0098e-05 |   0.0 |  0.00
Modify  | 0.27624    | 0.27624    | 0.27624    |   0.0 |  1.02
Other   |            | 0.03796    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698554.0 ave      698554 max      698554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698554
Ave neighs/atom = 174.63850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.510036333132, Press = -3.57958739423334
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17532.296   -17532.296   -17663.845   -17663.845    254.49032    254.49032    43566.159    43566.159    934.13237    934.13237 
   29000   -17534.229   -17534.229   -17665.197   -17665.197    253.36697    253.36697    43556.932    43556.932    1292.7799    1292.7799 
Loop time of 27.2045 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.176 ns/day, 7.557 hours/ns, 36.759 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    | 26.83      | 26.83      | 26.83      |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060488   | 0.060488   | 0.060488   |   0.0 |  0.22
Output  | 7.4813e-05 | 7.4813e-05 | 7.4813e-05 |   0.0 |  0.00
Modify  | 0.27594    | 0.27594    | 0.27594    |   0.0 |  1.01
Other   |            | 0.03775    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698496.0 ave      698496 max      698496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698496
Ave neighs/atom = 174.62400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.455874225847, Press = -0.919330492070051
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17534.229   -17534.229   -17665.197   -17665.197    253.36697    253.36697    43556.932    43556.932    1292.7799    1292.7799 
   30000   -17533.879   -17533.879   -17665.442   -17665.442    254.51854    254.51854    43606.912    43606.912   -604.76817   -604.76817 
Loop time of 27.1661 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.180 ns/day, 7.546 hours/ns, 36.811 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    | 26.793     | 26.793     | 26.793     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060704   | 0.060704   | 0.060704   |   0.0 |  0.22
Output  | 8.447e-05  | 8.447e-05  | 8.447e-05  |   0.0 |  0.00
Modify  | 0.27458    | 0.27458    | 0.27458    |   0.0 |  1.01
Other   |            | 0.03754    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698662.0 ave      698662 max      698662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698662
Ave neighs/atom = 174.66550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.496152588825, Press = -1.21266625040733
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17533.879   -17533.879   -17665.442   -17665.442    254.51854    254.51854    43606.912    43606.912   -604.76817   -604.76817 
   31000    -17531.93    -17531.93   -17662.471   -17662.471    252.53996    252.53996      43597.2      43597.2   -348.26528   -348.26528 
Loop time of 27.0839 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.190 ns/day, 7.523 hours/ns, 36.922 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    | 26.712     | 26.712     | 26.712     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060017   | 0.060017   | 0.060017   |   0.0 |  0.22
Output  | 7.3688e-05 | 7.3688e-05 | 7.3688e-05 |   0.0 |  0.00
Modify  | 0.27396    | 0.27396    | 0.27396    |   0.0 |  1.01
Other   |            | 0.03777    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698572.0 ave      698572 max      698572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698572
Ave neighs/atom = 174.64300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.515269600961, Press = -1.90409075121448
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -17531.93    -17531.93   -17662.471   -17662.471    252.53996    252.53996      43597.2      43597.2   -348.26528   -348.26528 
   32000   -17532.881   -17532.881   -17662.342   -17662.342    250.45197    250.45197     43577.31     43577.31    443.32834    443.32834 
Loop time of 27.1243 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.185 ns/day, 7.535 hours/ns, 36.867 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    | 26.752     | 26.752     | 26.752     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060159   | 0.060159   | 0.060159   |   0.0 |  0.22
Output  | 0.00010194 | 0.00010194 | 0.00010194 |   0.0 |  0.00
Modify  | 0.27447    | 0.27447    | 0.27447    |   0.0 |  1.01
Other   |            | 0.0373     |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697950.0 ave      697950 max      697950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697950
Ave neighs/atom = 174.48750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.558388052895, Press = -1.43749768719886
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17532.881   -17532.881   -17662.342   -17662.342    250.45197    250.45197     43577.31     43577.31    443.32834    443.32834 
   33000   -17530.974   -17530.974   -17663.401   -17663.401    256.18911    256.18911    43590.469    43590.469    50.853443    50.853443 
Loop time of 27.1144 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.187 ns/day, 7.532 hours/ns, 36.881 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    | 26.74      | 26.74      | 26.74      |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060262   | 0.060262   | 0.060262   |   0.0 |  0.22
Output  | 7.4188e-05 | 7.4188e-05 | 7.4188e-05 |   0.0 |  0.00
Modify  | 0.27619    | 0.27619    | 0.27619    |   0.0 |  1.02
Other   |            | 0.03767    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698294.0 ave      698294 max      698294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698294
Ave neighs/atom = 174.57350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.556143893583, Press = -0.869769923244713
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17530.974   -17530.974   -17663.401   -17663.401    256.18911    256.18911    43590.469    43590.469    50.853443    50.853443 
   34000   -17534.383   -17534.383     -17664.8     -17664.8    252.29949    252.29949    43625.839    43625.839   -1379.2008   -1379.2008 
Loop time of 27.1126 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.187 ns/day, 7.531 hours/ns, 36.883 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    | 26.737     | 26.737     | 26.737     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060192   | 0.060192   | 0.060192   |   0.0 |  0.22
Output  | 7.3217e-05 | 7.3217e-05 | 7.3217e-05 |   0.0 |  0.00
Modify  | 0.27703    | 0.27703    | 0.27703    |   0.0 |  1.02
Other   |            | 0.03805    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698274.0 ave      698274 max      698274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698274
Ave neighs/atom = 174.56850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.55548638801, Press = -1.69069119583894
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17534.383   -17534.383     -17664.8     -17664.8    252.29949    252.29949    43625.839    43625.839   -1379.2008   -1379.2008 
   35000   -17530.214   -17530.214   -17659.601   -17659.601    250.30838    250.30838    43590.973    43590.973   -120.74412   -120.74412 
Loop time of 27.0911 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.189 ns/day, 7.525 hours/ns, 36.913 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    | 26.718     | 26.718     | 26.718     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05982    | 0.05982    | 0.05982    |   0.0 |  0.22
Output  | 7.3899e-05 | 7.3899e-05 | 7.3899e-05 |   0.0 |  0.00
Modify  | 0.27524    | 0.27524    | 0.27524    |   0.0 |  1.02
Other   |            | 0.03747    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698102.0 ave      698102 max      698102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698102
Ave neighs/atom = 174.52550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.509251461928, Press = -2.92241250885665
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17530.214   -17530.214   -17659.601   -17659.601    250.30838    250.30838    43590.973    43590.973   -120.74412   -120.74412 
   36000    -17533.74    -17533.74   -17663.709   -17663.709    251.43325    251.43325     43550.66     43550.66    1429.9311    1429.9311 
Loop time of 27.0888 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.190 ns/day, 7.525 hours/ns, 36.916 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    | 26.716     | 26.716     | 26.716     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060225   | 0.060225   | 0.060225   |   0.0 |  0.22
Output  | 0.00010177 | 0.00010177 | 0.00010177 |   0.0 |  0.00
Modify  | 0.27464    | 0.27464    | 0.27464    |   0.0 |  1.01
Other   |            | 0.03755    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697810.0 ave      697810 max      697810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697810
Ave neighs/atom = 174.45250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.485617855245, Press = -1.17763191831086
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    -17533.74    -17533.74   -17663.709   -17663.709    251.43325    251.43325     43550.66     43550.66    1429.9311    1429.9311 
   37000   -17536.287   -17536.287   -17666.562   -17666.562     252.0252     252.0252    43608.581    43608.581   -741.67237   -741.67237 
Loop time of 27.1402 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.183 ns/day, 7.539 hours/ns, 36.846 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    | 26.766     | 26.766     | 26.766     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059927   | 0.059927   | 0.059927   |   0.0 |  0.22
Output  | 7.3322e-05 | 7.3322e-05 | 7.3322e-05 |   0.0 |  0.00
Modify  | 0.27573    | 0.27573    | 0.27573    |   0.0 |  1.02
Other   |            | 0.038      |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698748.0 ave      698748 max      698748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698748
Ave neighs/atom = 174.68700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.484740269364, Press = -0.0856724068529134
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17536.287   -17536.287   -17666.562   -17666.562     252.0252     252.0252    43608.581    43608.581   -741.67237   -741.67237 
   38000   -17530.424   -17530.424   -17660.927   -17660.927    252.46578    252.46578    43651.389    43651.389   -2320.0582   -2320.0582 
Loop time of 27.2074 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.176 ns/day, 7.558 hours/ns, 36.755 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    | 26.835     | 26.835     | 26.835     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060235   | 0.060235   | 0.060235   |   0.0 |  0.22
Output  | 7.2994e-05 | 7.2994e-05 | 7.2994e-05 |   0.0 |  0.00
Modify  | 0.27531    | 0.27531    | 0.27531    |   0.0 |  1.01
Other   |            | 0.03726    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698428.0 ave      698428 max      698428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698428
Ave neighs/atom = 174.60700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.474648177938, Press = -2.41358566130871
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17530.424   -17530.424   -17660.927   -17660.927    252.46578    252.46578    43651.389    43651.389   -2320.0582   -2320.0582 
   39000   -17533.901   -17533.901   -17665.212   -17665.212    254.02958    254.02958    43565.456    43565.456     992.5691     992.5691 
Loop time of 27.5037 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.141 ns/day, 7.640 hours/ns, 36.359 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    | 27.123     | 27.123     | 27.123     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06156    | 0.06156    | 0.06156    |   0.0 |  0.22
Output  | 7.3784e-05 | 7.3784e-05 | 7.3784e-05 |   0.0 |  0.00
Modify  | 0.28063    | 0.28063    | 0.28063    |   0.0 |  1.02
Other   |            | 0.0382     |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697356.0 ave      697356 max      697356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697356
Ave neighs/atom = 174.33900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.507370106261, Press = -2.68983804987135
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -17533.901   -17533.901   -17665.212   -17665.212    254.02958    254.02958    43565.456    43565.456     992.5691     992.5691 
   40000   -17527.101   -17527.101   -17662.384   -17662.384    261.71375    261.71375    43575.095    43575.095    718.76767    718.76767 
Loop time of 27.0765 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.191 ns/day, 7.521 hours/ns, 36.932 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    | 26.706     | 26.706     | 26.706     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060469   | 0.060469   | 0.060469   |   0.0 |  0.22
Output  | 7.4237e-05 | 7.4237e-05 | 7.4237e-05 |   0.0 |  0.00
Modify  | 0.27324    | 0.27324    | 0.27324    |   0.0 |  1.01
Other   |            | 0.03702    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698866.0 ave      698866 max      698866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698866
Ave neighs/atom = 174.71650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.515732198442, Press = -0.71758401165371
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -17527.101   -17527.101   -17662.384   -17662.384    261.71375    261.71375    43575.095    43575.095    718.76767    718.76767 
   41000   -17535.659   -17535.659   -17666.598   -17666.598     253.3099     253.3099    43610.731    43610.731   -789.65928   -789.65928 
Loop time of 27.0709 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.192 ns/day, 7.520 hours/ns, 36.940 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    | 26.7       | 26.7       | 26.7       |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060068   | 0.060068   | 0.060068   |   0.0 |  0.22
Output  | 0.0001263  | 0.0001263  | 0.0001263  |   0.0 |  0.00
Modify  | 0.27389    | 0.27389    | 0.27389    |   0.0 |  1.01
Other   |            | 0.03707    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698502.0 ave      698502 max      698502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698502
Ave neighs/atom = 174.62550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.53913079769, Press = -1.05417677125683
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -17535.659   -17535.659   -17666.598   -17666.598     253.3099     253.3099    43610.731    43610.731   -789.65928   -789.65928 
   42000   -17532.282   -17532.282   -17660.496   -17660.496    248.03783    248.03783    43606.901    43606.901   -707.64925   -707.64925 
Loop time of 27.1563 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.182 ns/day, 7.543 hours/ns, 36.824 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    | 26.782     | 26.782     | 26.782     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06037    | 0.06037    | 0.06037    |   0.0 |  0.22
Output  | 7.4834e-05 | 7.4834e-05 | 7.4834e-05 |   0.0 |  0.00
Modify  | 0.27644    | 0.27644    | 0.27644    |   0.0 |  1.02
Other   |            | 0.03729    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698128.0 ave      698128 max      698128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698128
Ave neighs/atom = 174.53200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.49701329732, Press = -2.25547327047147
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -17532.282   -17532.282   -17660.496   -17660.496    248.03783    248.03783    43606.901    43606.901   -707.64925   -707.64925 
   43000   -17538.095   -17538.095   -17666.945   -17666.945    249.26949    249.26949    43526.816    43526.816    2326.9011    2326.9011 
Loop time of 27.1508 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.182 ns/day, 7.542 hours/ns, 36.831 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    | 26.78      | 26.78      | 26.78      |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06048    | 0.06048    | 0.06048    |   0.0 |  0.22
Output  | 0.0001022  | 0.0001022  | 0.0001022  |   0.0 |  0.00
Modify  | 0.27309    | 0.27309    | 0.27309    |   0.0 |  1.01
Other   |            | 0.03691    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697738.0 ave      697738 max      697738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697738
Ave neighs/atom = 174.43450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.449359506482, Press = -1.29667458440733
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -17538.095   -17538.095   -17666.945   -17666.945    249.26949    249.26949    43526.816    43526.816    2326.9011    2326.9011 
   44000   -17532.884   -17532.884   -17663.526   -17663.526    252.73467    252.73467    43571.057    43571.057    625.92797    625.92797 
Loop time of 27.0874 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.190 ns/day, 7.524 hours/ns, 36.918 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    | 26.717     | 26.717     | 26.717     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060059   | 0.060059   | 0.060059   |   0.0 |  0.22
Output  | 6.8082e-05 | 6.8082e-05 | 6.8082e-05 |   0.0 |  0.00
Modify  | 0.27299    | 0.27299    | 0.27299    |   0.0 |  1.01
Other   |            | 0.03742    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      699180.0 ave      699180 max      699180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 699180
Ave neighs/atom = 174.79500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.422283898377, Press = 0.95223570698778
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -17532.884   -17532.884   -17663.526   -17663.526    252.73467    252.73467    43571.057    43571.057    625.92797    625.92797 
   45000   -17534.885   -17534.885   -17666.296   -17666.296    254.22384    254.22384    43627.795    43627.795   -1455.3012   -1455.3012 
Loop time of 27.052 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.194 ns/day, 7.514 hours/ns, 36.966 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    | 26.68      | 26.68      | 26.68      |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059865   | 0.059865   | 0.059865   |   0.0 |  0.22
Output  | 7.3896e-05 | 7.3896e-05 | 7.3896e-05 |   0.0 |  0.00
Modify  | 0.27403    | 0.27403    | 0.27403    |   0.0 |  1.01
Other   |            | 0.03807    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698226.0 ave      698226 max      698226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698226
Ave neighs/atom = 174.55650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.376365688321, Press = -0.792916734136524
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -17534.885   -17534.885   -17666.296   -17666.296    254.22384    254.22384    43627.795    43627.795   -1455.3012   -1455.3012 
   46000   -17532.344   -17532.344   -17664.087   -17664.087     254.8651     254.8651    43595.466    43595.466   -214.37063   -214.37063 
Loop time of 27.1206 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.186 ns/day, 7.534 hours/ns, 36.872 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    | 26.749     | 26.749     | 26.749     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060343   | 0.060343   | 0.060343   |   0.0 |  0.22
Output  | 7.6971e-05 | 7.6971e-05 | 7.6971e-05 |   0.0 |  0.00
Modify  | 0.27374    | 0.27374    | 0.27374    |   0.0 |  1.01
Other   |            | 0.0373     |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698110.0 ave      698110 max      698110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698110
Ave neighs/atom = 174.52750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.364125455436, Press = -1.9024689716524
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -17532.344   -17532.344   -17664.087   -17664.087     254.8651     254.8651    43595.466    43595.466   -214.37063   -214.37063 
   47000   -17528.236   -17528.236   -17663.327   -17663.327    261.34372    261.34372    43554.179    43554.179    1386.1994    1386.1994 
Loop time of 27.1824 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.179 ns/day, 7.551 hours/ns, 36.788 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    | 26.81      | 26.81      | 26.81      |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060444   | 0.060444   | 0.060444   |   0.0 |  0.22
Output  | 0.00010003 | 0.00010003 | 0.00010003 |   0.0 |  0.00
Modify  | 0.27463    | 0.27463    | 0.27463    |   0.0 |  1.01
Other   |            | 0.03741    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698228.0 ave      698228 max      698228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698228
Ave neighs/atom = 174.55700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.372558613258, Press = -0.990683897473035
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -17528.236   -17528.236   -17663.327   -17663.327    261.34372    261.34372    43554.179    43554.179    1386.1994    1386.1994 
   48000   -17534.468   -17534.468   -17664.609   -17664.609    251.76656    251.76656    43581.754    43581.754     314.7458     314.7458 
Loop time of 27.1246 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.185 ns/day, 7.535 hours/ns, 36.867 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    | 26.755     | 26.755     | 26.755     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060141   | 0.060141   | 0.060141   |   0.0 |  0.22
Output  | 7.2531e-05 | 7.2531e-05 | 7.2531e-05 |   0.0 |  0.00
Modify  | 0.27249    | 0.27249    | 0.27249    |   0.0 |  1.00
Other   |            | 0.03699    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698244.0 ave      698244 max      698244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698244
Ave neighs/atom = 174.56100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.384916186527, Press = 0.108495678078623
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -17534.468   -17534.468   -17664.609   -17664.609    251.76656    251.76656    43581.754    43581.754     314.7458     314.7458 
   49000   -17535.088   -17535.088   -17663.738   -17663.738    248.88335    248.88335    43686.056    43686.056   -3671.2192   -3671.2192 
Loop time of 26.9821 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.202 ns/day, 7.495 hours/ns, 37.062 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    | 26.616     | 26.616     | 26.616     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059466   | 0.059466   | 0.059466   |   0.0 |  0.22
Output  | 7.4079e-05 | 7.4079e-05 | 7.4079e-05 |   0.0 |  0.00
Modify  | 0.27013    | 0.27013    | 0.27013    |   0.0 |  1.00
Other   |            | 0.03608    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698432.0 ave      698432 max      698432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698432
Ave neighs/atom = 174.60800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.35234434993, Press = -0.688525064267654
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -17535.088   -17535.088   -17663.738   -17663.738    248.88335    248.88335    43686.056    43686.056   -3671.2192   -3671.2192 
   50000   -17531.609   -17531.609   -17663.462   -17663.462    255.07961    255.07961     43593.89     43593.89   -251.28975   -251.28975 
Loop time of 26.9827 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.202 ns/day, 7.495 hours/ns, 37.061 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    | 26.614     | 26.614     | 26.614     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059711   | 0.059711   | 0.059711   |   0.0 |  0.22
Output  | 7.5304e-05 | 7.5304e-05 | 7.5304e-05 |   0.0 |  0.00
Modify  | 0.27235    | 0.27235    | 0.27235    |   0.0 |  1.01
Other   |            | 0.03625    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      697412.0 ave      697412 max      697412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697412
Ave neighs/atom = 174.35300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.329858491351, Press = -1.82779575285261
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -17531.609   -17531.609   -17663.462   -17663.462    255.07961    255.07961     43593.89     43593.89   -251.28975   -251.28975 
   51000   -17540.665   -17540.665   -17666.085   -17666.085    242.63237    242.63237    43562.751    43562.751    875.92515    875.92515 
Loop time of 26.9793 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.202 ns/day, 7.494 hours/ns, 37.065 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    | 26.61      | 26.61      | 26.61      |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05977    | 0.05977    | 0.05977    |   0.0 |  0.22
Output  | 7.3248e-05 | 7.3248e-05 | 7.3248e-05 |   0.0 |  0.00
Modify  | 0.27298    | 0.27298    | 0.27298    |   0.0 |  1.01
Other   |            | 0.03656    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698112.0 ave      698112 max      698112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698112
Ave neighs/atom = 174.52800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.305016506844, Press = -0.927752901017506
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -17540.665   -17540.665   -17666.085   -17666.085    242.63237    242.63237    43562.751    43562.751    875.92515    875.92515 
   52000   -17533.071   -17533.071   -17665.281   -17665.281    255.76821    255.76821    43591.822    43591.822   -91.525513   -91.525513 
Loop time of 26.9842 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.202 ns/day, 7.496 hours/ns, 37.059 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    | 26.615     | 26.615     | 26.615     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059782   | 0.059782   | 0.059782   |   0.0 |  0.22
Output  | 9.8449e-05 | 9.8449e-05 | 9.8449e-05 |   0.0 |  0.00
Modify  | 0.27244    | 0.27244    | 0.27244    |   0.0 |  1.01
Other   |            | 0.03659    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698760.0 ave      698760 max      698760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698760
Ave neighs/atom = 174.69000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.278602435576, Press = -0.427005856463088
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -17533.071   -17533.071   -17665.281   -17665.281    255.76821    255.76821    43591.822    43591.822   -91.525513   -91.525513 
   53000   -17532.598   -17532.598    -17664.55    -17664.55    255.27043    255.27043    43623.221    43623.221   -1322.4873   -1322.4873 
Loop time of 26.974 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.203 ns/day, 7.493 hours/ns, 37.073 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    | 26.605     | 26.605     | 26.605     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059678   | 0.059678   | 0.059678   |   0.0 |  0.22
Output  | 7.3451e-05 | 7.3451e-05 | 7.3451e-05 |   0.0 |  0.00
Modify  | 0.27227    | 0.27227    | 0.27227    |   0.0 |  1.01
Other   |            | 0.03653    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698448.0 ave      698448 max      698448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698448
Ave neighs/atom = 174.61200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.284368538679, Press = -1.09589656667628
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -17532.598   -17532.598    -17664.55    -17664.55    255.27043    255.27043    43623.221    43623.221   -1322.4873   -1322.4873 
   54000   -17530.795   -17530.795    -17663.85    -17663.85    257.40484    257.40484    43569.894    43569.894    774.36104    774.36104 
Loop time of 27.0382 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.195 ns/day, 7.511 hours/ns, 36.985 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    | 26.668     | 26.668     | 26.668     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0598     | 0.0598     | 0.0598     |   0.0 |  0.22
Output  | 7.5568e-05 | 7.5568e-05 | 7.5568e-05 |   0.0 |  0.00
Modify  | 0.27375    | 0.27375    | 0.27375    |   0.0 |  1.01
Other   |            | 0.03652    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698106.0 ave      698106 max      698106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698106
Ave neighs/atom = 174.52650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.273825040795, Press = -1.75521021412874
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -17530.795   -17530.795    -17663.85    -17663.85    257.40484    257.40484    43569.894    43569.894    774.36104    774.36104 
   55000   -17535.655   -17535.655   -17664.541   -17664.541    249.33855    249.33855    43540.478    43540.478     1855.782     1855.782 
Loop time of 27.0149 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.198 ns/day, 7.504 hours/ns, 37.017 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    | 26.646     | 26.646     | 26.646     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059829   | 0.059829   | 0.059829   |   0.0 |  0.22
Output  | 7.3303e-05 | 7.3303e-05 | 7.3303e-05 |   0.0 |  0.00
Modify  | 0.27239    | 0.27239    | 0.27239    |   0.0 |  1.01
Other   |            | 0.03652    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698370.0 ave      698370 max      698370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698370
Ave neighs/atom = 174.59250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.272252584022, Press = -0.279889110387119
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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -17535.655   -17535.655   -17664.541   -17664.541    249.33855    249.33855    43540.478    43540.478     1855.782     1855.782 
   56000   -17532.722   -17532.722   -17664.531   -17664.531    254.99453    254.99453    43612.681    43612.681   -842.40268   -842.40268 
Loop time of 27.0666 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.192 ns/day, 7.518 hours/ns, 36.946 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    | 26.697     | 26.697     | 26.697     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059859   | 0.059859   | 0.059859   |   0.0 |  0.22
Output  | 0.00010475 | 0.00010475 | 0.00010475 |   0.0 |  0.00
Modify  | 0.27296    | 0.27296    | 0.27296    |   0.0 |  1.01
Other   |            | 0.03675    |            |       |  0.14

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      698660.0 ave      698660 max      698660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698660
Ave neighs/atom = 174.66500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
43589.1774964849

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0