# 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 3.520000764727593*${_u_distance}
variable latticeconst_converted equal 3.520000764727593*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000076472759
Lattice spacing in x,y,z = 3.5200008 3.5200008 3.5200008
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 (35.200008 35.200008 35.200008)
  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 (35.200008 35.200008 35.200008)
  create_atoms CPU = 0.006 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_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_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 43614.2364258484    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2364258484/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2364258484/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2364258484/(1*1*${_u_distance})
variable      V0_metal equal 43614.2364258484/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2364258484*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2364258484 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_657255834688_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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17648.468   -17648.468       -17800       -17800       293.15       293.15    43614.236    43614.236     3711.047     3711.047 
    1000   -17500.308   -17500.308   -17655.669   -17655.669    300.55667    300.55667    44119.029    44119.029    -1173.163    -1173.163 
Loop time of 64.8608 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.332 ns/day, 18.017 hours/ns, 15.418 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    | 63.91      | 63.91      | 63.91      |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19213    | 0.19213    | 0.19213    |   0.0 |  0.30
Output  | 0.00026878 | 0.00026878 | 0.00026878 |   0.0 |  0.00
Modify  | 0.65498    | 0.65498    | 0.65498    |   0.0 |  1.01
Other   |            | 0.1031     |            |       |  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:      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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17500.308   -17500.308   -17655.669   -17655.669    300.55667    300.55667    44119.029    44119.029    -1173.163    -1173.163 
    2000   -17502.319   -17502.319   -17654.099   -17654.099    293.62815    293.62815    44102.769    44102.769   -390.70682   -390.70682 
Loop time of 74.0577 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.167 ns/day, 20.572 hours/ns, 13.503 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.948     | 72.948     | 72.948     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21751    | 0.21751    | 0.21751    |   0.0 |  0.29
Output  | 0.0002584  | 0.0002584  | 0.0002584  |   0.0 |  0.00
Modify  | 0.78411    | 0.78411    | 0.78411    |   0.0 |  1.06
Other   |            | 0.108      |            |       |  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:      714604.0 ave      714604 max      714604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714604
Ave neighs/atom = 178.65100
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17502.319   -17502.319   -17654.099   -17654.099    293.62815    293.62815    44102.769    44102.769   -390.70682   -390.70682 
    3000   -17507.446   -17507.446   -17655.924   -17655.924    287.24099    287.24099    44061.868    44061.868    1371.1656    1371.1656 
Loop time of 66.687 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.296 ns/day, 18.524 hours/ns, 14.995 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.741     | 65.741     | 65.741     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19299    | 0.19299    | 0.19299    |   0.0 |  0.29
Output  | 0.00021337 | 0.00021337 | 0.00021337 |   0.0 |  0.00
Modify  | 0.65213    | 0.65213    | 0.65213    |   0.0 |  0.98
Other   |            | 0.1009     |            |       |  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:      715024.0 ave      715024 max      715024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715024
Ave neighs/atom = 178.75600
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17507.446   -17507.446   -17655.924   -17655.924    287.24099    287.24099    44061.868    44061.868    1371.1656    1371.1656 
    4000   -17499.976   -17499.976   -17652.688   -17652.688     295.4314     295.4314     44109.16     44109.16   -514.31564   -514.31564 
Loop time of 70.0112 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.234 ns/day, 19.448 hours/ns, 14.283 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.987     | 68.987     | 68.987     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20504    | 0.20504    | 0.20504    |   0.0 |  0.29
Output  | 0.00026107 | 0.00026107 | 0.00026107 |   0.0 |  0.00
Modify  | 0.71445    | 0.71445    | 0.71445    |   0.0 |  1.02
Other   |            | 0.1043     |            |       |  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:      715604.0 ave      715604 max      715604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715604
Ave neighs/atom = 178.90100
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17499.976   -17499.976   -17652.688   -17652.688     295.4314     295.4314     44109.16     44109.16   -514.31564   -514.31564 
    5000   -17508.044   -17508.044   -17656.282   -17656.282    286.77648    286.77648    44104.426    44104.426   -804.88523   -804.88523 
Loop time of 76.2167 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.134 ns/day, 21.171 hours/ns, 13.120 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    | 75.062     | 75.062     | 75.062     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22379    | 0.22379    | 0.22379    |   0.0 |  0.29
Output  | 0.00018039 | 0.00018039 | 0.00018039 |   0.0 |  0.00
Modify  | 0.82304    | 0.82304    | 0.82304    |   0.0 |  1.08
Other   |            | 0.1074     |            |       |  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:      715220.0 ave      715220 max      715220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715220
Ave neighs/atom = 178.80500
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 = 290.791154317976, Press = 399.395972312885
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17508.044   -17508.044   -17656.282   -17656.282    286.77648    286.77648    44104.426    44104.426   -804.88523   -804.88523 
    6000   -17502.173   -17502.173   -17652.612   -17652.612    291.03468    291.03468    44059.986    44059.986      1756.45      1756.45 
Loop time of 75.5137 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.144 ns/day, 20.976 hours/ns, 13.243 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    | 74.353     | 74.353     | 74.353     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22184    | 0.22184    | 0.22184    |   0.0 |  0.29
Output  | 0.00022154 | 0.00022154 | 0.00022154 |   0.0 |  0.00
Modify  | 0.83218    | 0.83218    | 0.83218    |   0.0 |  1.10
Other   |            | 0.1068     |            |       |  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:      715008.0 ave      715008 max      715008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715008
Ave neighs/atom = 178.75200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.219040264296, Press = 62.8318532911683
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17502.173   -17502.173   -17652.612   -17652.612    291.03468    291.03468    44059.986    44059.986      1756.45      1756.45 
    7000   -17503.703   -17503.703   -17654.183   -17654.183    291.11478    291.11478    44058.576    44058.576    1713.3121    1713.3121 
Loop time of 76.2462 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.133 ns/day, 21.180 hours/ns, 13.115 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    | 75.06      | 75.06      | 75.06      |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22455    | 0.22455    | 0.22455    |   0.0 |  0.29
Output  | 0.00022611 | 0.00022611 | 0.00022611 |   0.0 |  0.00
Modify  | 0.85509    | 0.85509    | 0.85509    |   0.0 |  1.12
Other   |            | 0.1066     |            |       |  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:      716128.0 ave      716128 max      716128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716128
Ave neighs/atom = 179.03200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.906219775348, Press = -14.843396205163
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17503.703   -17503.703   -17654.183   -17654.183    291.11478    291.11478    44058.576    44058.576    1713.3121    1713.3121 
    8000   -17505.554   -17505.554   -17655.477   -17655.477    290.03663    290.03663    44118.625    44118.625   -1369.2065   -1369.2065 
Loop time of 76.2017 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.134 ns/day, 21.167 hours/ns, 13.123 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    | 75.025     | 75.025     | 75.025     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22452    | 0.22452    | 0.22452    |   0.0 |  0.29
Output  | 0.00021843 | 0.00021843 | 0.00021843 |   0.0 |  0.00
Modify  | 0.8452     | 0.8452     | 0.8452     |   0.0 |  1.11
Other   |            | 0.1068     |            |       |  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:      716124.0 ave      716124 max      716124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716124
Ave neighs/atom = 179.03100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.485778865055, Press = 4.69094321811066
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17505.554   -17505.554   -17655.477   -17655.477    290.03663    290.03663    44118.625    44118.625   -1369.2065   -1369.2065 
    9000   -17500.569   -17500.569   -17651.726   -17651.726     292.4219     292.4219    44096.391    44096.391    176.06012    176.06012 
Loop time of 77.1397 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.120 ns/day, 21.428 hours/ns, 12.963 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.956     | 75.956     | 75.956     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22632    | 0.22632    | 0.22632    |   0.0 |  0.29
Output  | 0.00017863 | 0.00017863 | 0.00017863 |   0.0 |  0.00
Modify  | 0.84945    | 0.84945    | 0.84945    |   0.0 |  1.10
Other   |            | 0.1079     |            |       |  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:      714952.0 ave      714952 max      714952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714952
Ave neighs/atom = 178.73800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.546279243655, Press = 10.4768751645337
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17500.569   -17500.569   -17651.726   -17651.726     292.4219     292.4219    44096.391    44096.391    176.06012    176.06012 
   10000    -17503.66    -17503.66   -17655.193   -17655.193    293.15181    293.15181    44065.821    44065.821    1251.1919    1251.1919 
Loop time of 68.7772 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.256 ns/day, 19.105 hours/ns, 14.540 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.78      | 67.78      | 67.78      |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20342    | 0.20342    | 0.20342    |   0.0 |  0.30
Output  | 0.00018041 | 0.00018041 | 0.00018041 |   0.0 |  0.00
Modify  | 0.69709    | 0.69709    | 0.69709    |   0.0 |  1.01
Other   |            | 0.09651    |            |       |  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:      715780.0 ave      715780 max      715780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715780
Ave neighs/atom = 178.94500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.217627495778, Press = 6.03132674648087
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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    -17503.66    -17503.66   -17655.193   -17655.193    293.15181    293.15181    44065.821    44065.821    1251.1919    1251.1919 
   11000   -17508.403   -17508.403   -17657.056   -17657.056    287.57994    287.57994    44109.057    44109.057   -1235.2101   -1235.2101 
Loop time of 70.6314 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.223 ns/day, 19.620 hours/ns, 14.158 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    | 69.585     | 69.585     | 69.585     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20842    | 0.20842    | 0.20842    |   0.0 |  0.30
Output  | 0.00017611 | 0.00017611 | 0.00017611 |   0.0 |  0.00
Modify  | 0.73629    | 0.73629    | 0.73629    |   0.0 |  1.04
Other   |            | 0.1013     |            |       |  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:      715784.0 ave      715784 max      715784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715784
Ave neighs/atom = 178.94600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.060737848389, Press = -2.48977437089131
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17508.403   -17508.403   -17657.056   -17657.056    287.57994    287.57994    44109.057    44109.057   -1235.2101   -1235.2101 
   12000   -17502.905   -17502.905   -17653.955   -17653.955     292.2164     292.2164    44122.109    44122.109   -1433.1359   -1433.1359 
Loop time of 66.0581 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.308 ns/day, 18.349 hours/ns, 15.138 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    | 65.091     | 65.091     | 65.091     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19278    | 0.19278    | 0.19278    |   0.0 |  0.29
Output  | 0.00017383 | 0.00017383 | 0.00017383 |   0.0 |  0.00
Modify  | 0.67286    | 0.67286    | 0.67286    |   0.0 |  1.02
Other   |            | 0.1009     |            |       |  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:      715078.0 ave      715078 max      715078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715078
Ave neighs/atom = 178.76950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.994315910141, Press = 13.2934335147813
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17502.905   -17502.905   -17653.955   -17653.955     292.2164     292.2164    44122.109    44122.109   -1433.1359   -1433.1359 
   13000   -17500.291   -17500.291   -17656.141   -17656.141    301.50195    301.50195    44045.729    44045.729    2133.2078    2133.2078 
Loop time of 66.0218 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.309 ns/day, 18.339 hours/ns, 15.147 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    | 65.056     | 65.056     | 65.056     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1926     | 0.1926     | 0.1926     |   0.0 |  0.29
Output  | 0.00017491 | 0.00017491 | 0.00017491 |   0.0 |  0.00
Modify  | 0.67362    | 0.67362    | 0.67362    |   0.0 |  1.02
Other   |            | 0.09982    |            |       |  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:      715090.0 ave      715090 max      715090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715090
Ave neighs/atom = 178.77250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.017363870223, Press = 6.43284275584907
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17500.291   -17500.291   -17656.141   -17656.141    301.50195    301.50195    44045.729    44045.729    2133.2078    2133.2078 
   14000   -17506.616   -17506.616   -17656.948   -17656.948    290.82657    290.82657    44080.765    44080.765    378.26689    378.26689 
Loop time of 66.0712 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.308 ns/day, 18.353 hours/ns, 15.135 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    | 65.105     | 65.105     | 65.105     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19254    | 0.19254    | 0.19254    |   0.0 |  0.29
Output  | 0.00017674 | 0.00017674 | 0.00017674 |   0.0 |  0.00
Modify  | 0.67295    | 0.67295    | 0.67295    |   0.0 |  1.02
Other   |            | 0.1003     |            |       |  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:      716174.0 ave      716174 max      716174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716174
Ave neighs/atom = 179.04350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.160130519335, Press = 0.335895934258769
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17506.616   -17506.616   -17656.948   -17656.948    290.82657    290.82657    44080.765    44080.765    378.26689    378.26689 
   15000   -17501.667   -17501.667     -17655.6     -17655.6    297.79489    297.79489    44113.254    44113.254   -1157.4622   -1157.4622 
Loop time of 67.7433 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.275 ns/day, 18.818 hours/ns, 14.762 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    | 66.773     | 66.773     | 66.773     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19728    | 0.19728    | 0.19728    |   0.0 |  0.29
Output  | 0.00018017 | 0.00018017 | 0.00018017 |   0.0 |  0.00
Modify  | 0.67641    | 0.67641    | 0.67641    |   0.0 |  1.00
Other   |            | 0.09622    |            |       |  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:      715502.0 ave      715502 max      715502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715502
Ave neighs/atom = 178.87550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.20103653792, Press = 2.67256605029228
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17501.667   -17501.667     -17655.6     -17655.6    297.79489    297.79489    44113.254    44113.254   -1157.4622   -1157.4622 
   16000   -17503.978   -17503.978   -17654.475   -17654.475    291.14676    291.14676    44060.786    44060.786    1467.4458    1467.4458 
Loop time of 68.4536 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.262 ns/day, 19.015 hours/ns, 14.608 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.481     | 67.481     | 67.481     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19764    | 0.19764    | 0.19764    |   0.0 |  0.29
Output  | 0.00017799 | 0.00017799 | 0.00017799 |   0.0 |  0.00
Modify  | 0.679      | 0.679      | 0.679      |   0.0 |  0.99
Other   |            | 0.09587    |            |       |  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:      715156.0 ave      715156 max      715156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715156
Ave neighs/atom = 178.78900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.036253898768, Press = 4.95618070872415
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17503.978   -17503.978   -17654.475   -17654.475    291.14676    291.14676    44060.786    44060.786    1467.4458    1467.4458 
   17000   -17506.523   -17506.523   -17658.046   -17658.046     293.1322     293.1322    44071.161    44071.161    693.60745    693.60745 
Loop time of 67.1602 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.286 ns/day, 18.656 hours/ns, 14.890 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    | 66.192     | 66.192     | 66.192     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19457    | 0.19457    | 0.19457    |   0.0 |  0.29
Output  | 0.00017606 | 0.00017606 | 0.00017606 |   0.0 |  0.00
Modify  | 0.67619    | 0.67619    | 0.67619    |   0.0 |  1.01
Other   |            | 0.09775    |            |       |  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:      716252.0 ave      716252 max      716252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716252
Ave neighs/atom = 179.06300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.963531770586, Press = -3.95614515398274
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17506.523   -17506.523   -17658.046   -17658.046     293.1322     293.1322    44071.161    44071.161    693.60745    693.60745 
   18000   -17503.374   -17503.374   -17655.948   -17655.948    295.16513    295.16513    44156.058    44156.058   -3510.3943   -3510.3943 
Loop time of 65.8904 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.311 ns/day, 18.303 hours/ns, 15.177 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    | 64.927     | 64.927     | 64.927     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19178    | 0.19178    | 0.19178    |   0.0 |  0.29
Output  | 0.00017733 | 0.00017733 | 0.00017733 |   0.0 |  0.00
Modify  | 0.66794    | 0.66794    | 0.66794    |   0.0 |  1.01
Other   |            | 0.1032     |            |       |  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:      715370.0 ave      715370 max      715370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715370
Ave neighs/atom = 178.84250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.823541945528, Press = 1.54765993190725
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17503.374   -17503.374   -17655.948   -17655.948    295.16513    295.16513    44156.058    44156.058   -3510.3943   -3510.3943 
   19000   -17506.879   -17506.879   -17656.816   -17656.816    290.06419    290.06419    44074.878    44074.878    515.18937    515.18937 
Loop time of 65.8068 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.313 ns/day, 18.280 hours/ns, 15.196 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    | 64.842     | 64.842     | 64.842     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1909     | 0.1909     | 0.1909     |   0.0 |  0.29
Output  | 0.00024733 | 0.00024733 | 0.00024733 |   0.0 |  0.00
Modify  | 0.67011    | 0.67011    | 0.67011    |   0.0 |  1.02
Other   |            | 0.1034     |            |       |  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:      714646.0 ave      714646 max      714646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714646
Ave neighs/atom = 178.66150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.800545890353, Press = 4.50588010027805
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17506.879   -17506.879   -17656.816   -17656.816    290.06419    290.06419    44074.878    44074.878    515.18937    515.18937 
   20000    -17501.35    -17501.35   -17654.612   -17654.612    296.49624    296.49624    44077.382    44077.382    871.60889    871.60889 
Loop time of 75.7235 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.141 ns/day, 21.034 hours/ns, 13.206 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.547     | 74.547     | 74.547     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22361    | 0.22361    | 0.22361    |   0.0 |  0.30
Output  | 0.00022416 | 0.00022416 | 0.00022416 |   0.0 |  0.00
Modify  | 0.84417    | 0.84417    | 0.84417    |   0.0 |  1.11
Other   |            | 0.1081     |            |       |  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:      715832.0 ave      715832 max      715832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715832
Ave neighs/atom = 178.95800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.736320579631, Press = 1.65765583569002
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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    -17501.35    -17501.35   -17654.612   -17654.612    296.49624    296.49624    44077.382    44077.382    871.60889    871.60889 
   21000   -17500.583   -17500.583   -17653.275   -17653.275    295.39436    295.39436    44098.028    44098.028   -189.07986   -189.07986 
Loop time of 76.3667 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.131 ns/day, 21.213 hours/ns, 13.095 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.196     | 75.196     | 75.196     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22389    | 0.22389    | 0.22389    |   0.0 |  0.29
Output  | 0.00017882 | 0.00017882 | 0.00017882 |   0.0 |  0.00
Modify  | 0.83868    | 0.83868    | 0.83868    |   0.0 |  1.10
Other   |            | 0.108      |            |       |  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:      715474.0 ave      715474 max      715474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715474
Ave neighs/atom = 178.86850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.759806793535, Press = 0.847095550659014
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17500.583   -17500.583   -17653.275   -17653.275    295.39436    295.39436    44098.028    44098.028   -189.07986   -189.07986 
   22000   -17505.019   -17505.019   -17658.039   -17658.039    296.02838    296.02838    44098.235    44098.235   -464.68379   -464.68379 
Loop time of 76.199 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.134 ns/day, 21.166 hours/ns, 13.124 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    | 75.021     | 75.021     | 75.021     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2243     | 0.2243     | 0.2243     |   0.0 |  0.29
Output  | 0.00023545 | 0.00023545 | 0.00023545 |   0.0 |  0.00
Modify  | 0.8457     | 0.8457     | 0.8457     |   0.0 |  1.11
Other   |            | 0.1077     |            |       |  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:      715606.0 ave      715606 max      715606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715606
Ave neighs/atom = 178.90150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.887547259428, Press = 3.22732190868891
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17505.019   -17505.019   -17658.039   -17658.039    296.02838    296.02838    44098.235    44098.235   -464.68379   -464.68379 
   23000   -17499.988   -17499.988   -17652.504   -17652.504    295.05209    295.05209    44058.909    44058.909    2180.1056    2180.1056 
Loop time of 70.6603 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.223 ns/day, 19.628 hours/ns, 14.152 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    | 69.615     | 69.615     | 69.615     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20863    | 0.20863    | 0.20863    |   0.0 |  0.30
Output  | 0.00018315 | 0.00018315 | 0.00018315 |   0.0 |  0.00
Modify  | 0.73624    | 0.73624    | 0.73624    |   0.0 |  1.04
Other   |            | 0.1003     |            |       |  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:      715074.0 ave      715074 max      715074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715074
Ave neighs/atom = 178.76850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.983780786445, Press = 1.52822223821928
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17499.988   -17499.988   -17652.504   -17652.504    295.05209    295.05209    44058.909    44058.909    2180.1056    2180.1056 
   24000   -17504.026   -17504.026   -17656.063   -17656.063    294.12401    294.12401    44090.692    44090.692    5.6358605    5.6358605 
Loop time of 68.9898 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.252 ns/day, 19.164 hours/ns, 14.495 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    | 67.992     | 67.992     | 67.992     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20144    | 0.20144    | 0.20144    |   0.0 |  0.29
Output  | 0.00017738 | 0.00017738 | 0.00017738 |   0.0 |  0.00
Modify  | 0.69846    | 0.69846    | 0.69846    |   0.0 |  1.01
Other   |            | 0.09727    |            |       |  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:      716082.0 ave      716082 max      716082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716082
Ave neighs/atom = 179.02050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.008311431387, Press = -1.96635075248017
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17504.026   -17504.026   -17656.063   -17656.063    294.12401    294.12401    44090.692    44090.692    5.6358605    5.6358605 
   25000    -17500.48    -17500.48   -17654.589   -17654.589    298.13333    298.13333    44141.471    44141.471   -2353.6408   -2353.6408 
Loop time of 76.3152 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.132 ns/day, 21.199 hours/ns, 13.104 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    | 75.145     | 75.145     | 75.145     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22193    | 0.22193    | 0.22193    |   0.0 |  0.29
Output  | 0.00017952 | 0.00017952 | 0.00017952 |   0.0 |  0.00
Modify  | 0.84188    | 0.84188    | 0.84188    |   0.0 |  1.10
Other   |            | 0.1066     |            |       |  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:      715426.0 ave      715426 max      715426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715426
Ave neighs/atom = 178.85650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.006631225511, Press = 1.15834361527044
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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    -17500.48    -17500.48   -17654.589   -17654.589    298.13333    298.13333    44141.471    44141.471   -2353.6408   -2353.6408 
   26000   -17505.965   -17505.965   -17656.563   -17656.563    291.34289    291.34289    44088.845    44088.845   -5.7946211   -5.7946211 
Loop time of 76.381 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.131 ns/day, 21.217 hours/ns, 13.092 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.207     | 75.207     | 75.207     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22448    | 0.22448    | 0.22448    |   0.0 |  0.29
Output  | 0.00022497 | 0.00022497 | 0.00022497 |   0.0 |  0.00
Modify  | 0.8419     | 0.8419     | 0.8419     |   0.0 |  1.10
Other   |            | 0.1076     |            |       |  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:      714676.0 ave      714676 max      714676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714676
Ave neighs/atom = 178.66900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.999408505427, Press = 2.36359343525374
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17505.965   -17505.965   -17656.563   -17656.563    291.34289    291.34289    44088.845    44088.845   -5.7946211   -5.7946211 
   27000   -17501.295   -17501.295   -17653.975   -17653.975    295.36989    295.36989    44082.458    44082.458    679.97887    679.97887 
Loop time of 76.5208 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.129 ns/day, 21.256 hours/ns, 13.068 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.343     | 75.343     | 75.343     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22539    | 0.22539    | 0.22539    |   0.0 |  0.29
Output  | 0.00028023 | 0.00028023 | 0.00028023 |   0.0 |  0.00
Modify  | 0.84438    | 0.84438    | 0.84438    |   0.0 |  1.10
Other   |            | 0.1077     |            |       |  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:      715200.0 ave      715200 max      715200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715200
Ave neighs/atom = 178.80000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.99897007581, Press = 1.60089829055739
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17501.295   -17501.295   -17653.975   -17653.975    295.36989    295.36989    44082.458    44082.458    679.97887    679.97887 
   28000   -17501.526   -17501.526   -17654.558   -17654.558    296.05073    296.05073    44099.754    44099.754   -216.49224   -216.49224 
Loop time of 76.5722 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.128 ns/day, 21.270 hours/ns, 13.060 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.387     | 75.387     | 75.387     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22626    | 0.22626    | 0.22626    |   0.0 |  0.30
Output  | 0.00022775 | 0.00022775 | 0.00022775 |   0.0 |  0.00
Modify  | 0.85038    | 0.85038    | 0.85038    |   0.0 |  1.11
Other   |            | 0.1078     |            |       |  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:      715388.0 ave      715388 max      715388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715388
Ave neighs/atom = 178.84700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.98740218048, Press = 0.724518541786657
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17501.526   -17501.526   -17654.558   -17654.558    296.05073    296.05073    44099.754    44099.754   -216.49224   -216.49224 
   29000    -17505.14    -17505.14   -17655.443   -17655.443    290.77155    290.77155    44107.412    44107.412   -823.85199   -823.85199 
Loop time of 76.6476 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.127 ns/day, 21.291 hours/ns, 13.047 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.474     | 75.474     | 75.474     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22572    | 0.22572    | 0.22572    |   0.0 |  0.29
Output  | 0.00018385 | 0.00018385 | 0.00018385 |   0.0 |  0.00
Modify  | 0.83898    | 0.83898    | 0.83898    |   0.0 |  1.09
Other   |            | 0.109      |            |       |  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:      715270.0 ave      715270 max      715270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715270
Ave neighs/atom = 178.81750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.057641475611, Press = 0.326037277301869
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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    -17505.14    -17505.14   -17655.443   -17655.443    290.77155    290.77155    44107.412    44107.412   -823.85199   -823.85199 
   30000   -17499.564   -17499.564   -17654.863   -17654.863    300.43586    300.43586    44106.305    44106.305   -621.42528   -621.42528 
Loop time of 77.0578 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.121 ns/day, 21.405 hours/ns, 12.977 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.878     | 75.878     | 75.878     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22575    | 0.22575    | 0.22575    |   0.0 |  0.29
Output  | 0.00027944 | 0.00027944 | 0.00027944 |   0.0 |  0.00
Modify  | 0.84614    | 0.84614    | 0.84614    |   0.0 |  1.10
Other   |            | 0.1077     |            |       |  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:      715082.0 ave      715082 max      715082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715082
Ave neighs/atom = 178.77050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.116925918611, Press = 3.29037517923397
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17499.564   -17499.564   -17654.863   -17654.863    300.43586    300.43586    44106.305    44106.305   -621.42528   -621.42528 
   31000   -17503.663   -17503.663    -17655.78    -17655.78    294.28146    294.28146    44046.348    44046.348    2187.6343    2187.6343 
Loop time of 71.2515 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.213 ns/day, 19.792 hours/ns, 14.035 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.187     | 70.187     | 70.187     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20892    | 0.20892    | 0.20892    |   0.0 |  0.29
Output  | 0.0001739  | 0.0001739  | 0.0001739  |   0.0 |  0.00
Modify  | 0.75114    | 0.75114    | 0.75114    |   0.0 |  1.05
Other   |            | 0.1047     |            |       |  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:      715246.0 ave      715246 max      715246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715246
Ave neighs/atom = 178.81150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.113002401492, Press = 0.930380830361459
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17503.663   -17503.663    -17655.78    -17655.78    294.28146    294.28146    44046.348    44046.348    2187.6343    2187.6343 
   32000    -17501.04    -17501.04   -17653.628   -17653.628    295.19192    295.19192    44099.243    44099.243   -235.01946   -235.01946 
Loop time of 66.5526 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.298 ns/day, 18.487 hours/ns, 15.026 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.586     | 65.586     | 65.586     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19345    | 0.19345    | 0.19345    |   0.0 |  0.29
Output  | 0.00021984 | 0.00021984 | 0.00021984 |   0.0 |  0.00
Modify  | 0.67181    | 0.67181    | 0.67181    |   0.0 |  1.01
Other   |            | 0.1006     |            |       |  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:      716160.0 ave      716160 max      716160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716160
Ave neighs/atom = 179.04000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.171813255437, Press = -0.832516003978373
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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    -17501.04    -17501.04   -17653.628   -17653.628    295.19192    295.19192    44099.243    44099.243   -235.01946   -235.01946 
   33000   -17506.867   -17506.867   -17656.723   -17656.723    289.90556    289.90556    44128.488    44128.488   -2110.3287   -2110.3287 
Loop time of 66.6128 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.297 ns/day, 18.504 hours/ns, 15.012 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.644     | 65.644     | 65.644     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19317    | 0.19317    | 0.19317    |   0.0 |  0.29
Output  | 0.00017835 | 0.00017835 | 0.00017835 |   0.0 |  0.00
Modify  | 0.67413    | 0.67413    | 0.67413    |   0.0 |  1.01
Other   |            | 0.1017     |            |       |  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:      715316.0 ave      715316 max      715316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715316
Ave neighs/atom = 178.82900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.201437457857, Press = 1.23955620527115
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17506.867   -17506.867   -17656.723   -17656.723    289.90556    289.90556    44128.488    44128.488   -2110.3287   -2110.3287 
   34000   -17502.527   -17502.527   -17656.106   -17656.106    297.10806    297.10806    44071.703    44071.703    917.10649    917.10649 
Loop time of 65.7745 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.314 ns/day, 18.271 hours/ns, 15.203 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    | 64.813     | 64.813     | 64.813     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19011    | 0.19011    | 0.19011    |   0.0 |  0.29
Output  | 0.00017983 | 0.00017983 | 0.00017983 |   0.0 |  0.00
Modify  | 0.66838    | 0.66838    | 0.66838    |   0.0 |  1.02
Other   |            | 0.1033     |            |       |  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:      714816.0 ave      714816 max      714816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714816
Ave neighs/atom = 178.70400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.226003384405, Press = 2.59288888117587
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17502.527   -17502.527   -17656.106   -17656.106    297.10806    297.10806    44071.703    44071.703    917.10649    917.10649 
   35000   -17504.282   -17504.282   -17655.053   -17655.053    291.67679    291.67679    44060.129    44060.129    1405.1282    1405.1282 
Loop time of 65.936 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.310 ns/day, 18.316 hours/ns, 15.166 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    | 64.972     | 64.972     | 64.972     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19193    | 0.19193    | 0.19193    |   0.0 |  0.29
Output  | 0.00017764 | 0.00017764 | 0.00017764 |   0.0 |  0.00
Modify  | 0.67037    | 0.67037    | 0.67037    |   0.0 |  1.02
Other   |            | 0.1013     |            |       |  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:      715632.0 ave      715632 max      715632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715632
Ave neighs/atom = 178.90800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.217744962078, Press = -0.545753303551139
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17504.282   -17504.282   -17655.053   -17655.053    291.67679    291.67679    44060.129    44060.129    1405.1282    1405.1282 
   36000   -17509.733   -17509.733   -17657.897   -17657.897    286.63315    286.63315    44096.588    44096.588   -734.51172   -734.51172 
Loop time of 74.1576 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.165 ns/day, 20.599 hours/ns, 13.485 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.029     | 73.029     | 73.029     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21762    | 0.21762    | 0.21762    |   0.0 |  0.29
Output  | 0.00024001 | 0.00024001 | 0.00024001 |   0.0 |  0.00
Modify  | 0.80363    | 0.80363    | 0.80363    |   0.0 |  1.08
Other   |            | 0.1068     |            |       |  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:      716038.0 ave      716038 max      716038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 716038
Ave neighs/atom = 179.00950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.174930602602, Press = 0.403239239058007
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17509.733   -17509.733   -17657.897   -17657.897    286.63315    286.63315    44096.588    44096.588   -734.51172   -734.51172 
   37000   -17500.811   -17500.811   -17654.488   -17654.488    297.29928    297.29928     44102.41     44102.41   -386.19788   -386.19788 
Loop time of 66.4402 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.300 ns/day, 18.456 hours/ns, 15.051 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.47      | 65.47      | 65.47      |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19227    | 0.19227    | 0.19227    |   0.0 |  0.29
Output  | 0.00043789 | 0.00043789 | 0.00043789 |   0.0 |  0.00
Modify  | 0.67629    | 0.67629    | 0.67629    |   0.0 |  1.02
Other   |            | 0.1011     |            |       |  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:      715466.0 ave      715466 max      715466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715466
Ave neighs/atom = 178.86650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.14631693376, Press = 1.54362093673381
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17500.811   -17500.811   -17654.488   -17654.488    297.29928    297.29928     44102.41     44102.41   -386.19788   -386.19788 
   38000   -17503.412   -17503.412   -17657.194   -17657.194    297.50115    297.50115    44064.151    44064.151    1129.9139    1129.9139 
Loop time of 66.4818 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.300 ns/day, 18.467 hours/ns, 15.042 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.517     | 65.517     | 65.517     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19086    | 0.19086    | 0.19086    |   0.0 |  0.29
Output  | 0.00017742 | 0.00017742 | 0.00017742 |   0.0 |  0.00
Modify  | 0.6729     | 0.6729     | 0.6729     |   0.0 |  1.01
Other   |            | 0.1007     |            |       |  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:      715438.0 ave      715438 max      715438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715438
Ave neighs/atom = 178.85950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.169447501002, Press = 0.965351198475104
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17503.412   -17503.412   -17657.194   -17657.194    297.50115    297.50115    44064.151    44064.151    1129.9139    1129.9139 
   39000   -17502.196   -17502.196   -17653.791   -17653.791    293.27108    293.27108    44110.555    44110.555   -770.97828   -770.97828 
Loop time of 66.4716 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.300 ns/day, 18.464 hours/ns, 15.044 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.506     | 65.506     | 65.506     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19191    | 0.19191    | 0.19191    |   0.0 |  0.29
Output  | 0.00017893 | 0.00017893 | 0.00017893 |   0.0 |  0.00
Modify  | 0.67197    | 0.67197    | 0.67197    |   0.0 |  1.01
Other   |            | 0.1017     |            |       |  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:      715658.0 ave      715658 max      715658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715658
Ave neighs/atom = 178.91450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.226775346196, Press = -1.56585428877894
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17502.196   -17502.196   -17653.791   -17653.791    293.27108    293.27108    44110.555    44110.555   -770.97828   -770.97828 
   40000   -17501.908   -17501.908    -17653.74    -17653.74    293.72973    293.72973     44155.76     44155.76   -3065.3821   -3065.3821 
Loop time of 66.482 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.300 ns/day, 18.467 hours/ns, 15.042 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.518     | 65.518     | 65.518     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19118    | 0.19118    | 0.19118    |   0.0 |  0.29
Output  | 0.00022819 | 0.00022819 | 0.00022819 |   0.0 |  0.00
Modify  | 0.67161    | 0.67161    | 0.67161    |   0.0 |  1.01
Other   |            | 0.101      |            |       |  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:      715424.0 ave      715424 max      715424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715424
Ave neighs/atom = 178.85600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.206749820179, Press = 1.99769444733811
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17501.908   -17501.908    -17653.74    -17653.74    293.72973    293.72973     44155.76     44155.76   -3065.3821   -3065.3821 
   41000   -17507.643   -17507.643    -17656.25    -17656.25     287.4905     287.4905    44062.277    44062.277    1360.7379    1360.7379 
Loop time of 75.0967 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.151 ns/day, 20.860 hours/ns, 13.316 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    | 73.926     | 73.926     | 73.926     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22214    | 0.22214    | 0.22214    |   0.0 |  0.30
Output  | 0.00023481 | 0.00023481 | 0.00023481 |   0.0 |  0.00
Modify  | 0.84097    | 0.84097    | 0.84097    |   0.0 |  1.12
Other   |            | 0.1072     |            |       |  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:      714614.0 ave      714614 max      714614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 714614
Ave neighs/atom = 178.65350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.155438344453, Press = 1.78457045418357
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      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   -17507.643   -17507.643    -17656.25    -17656.25     287.4905     287.4905    44062.277    44062.277    1360.7379    1360.7379 
   42000   -17503.134   -17503.134   -17655.141   -17655.141    294.06749    294.06749    44073.803    44073.803     903.9138     903.9138 
Loop time of 65.7619 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.314 ns/day, 18.267 hours/ns, 15.206 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    | 64.804     | 64.804     | 64.804     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19023    | 0.19023    | 0.19023    |   0.0 |  0.29
Output  | 0.00017536 | 0.00017536 | 0.00017536 |   0.0 |  0.00
Modify  | 0.66699    | 0.66699    | 0.66699    |   0.0 |  1.01
Other   |            | 0.1009     |            |       |  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:      715724.0 ave      715724 max      715724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 715724
Ave neighs/atom = 178.93100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
44090.0665693943

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0