# 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 3.302343912422657*${_u_distance}
variable latticeconst_converted equal 3.302343912422657*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30234391242266
Lattice spacing in x,y,z = 3.3023439 3.3023439 3.3023439
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.023439 33.023439 33.023439)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (33.023439 33.023439 33.023439)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

kim_interactions Ta

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

kim interactions Ta
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002
pair_coeff * * Ta
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36013.6300215875    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36013.6300215875/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36013.6300215875/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36013.6300215875/(1*1*${_u_distance})
variable      V0_metal equal 36013.6300215875/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36013.6300215875*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36013.6300215875 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_893505888031_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -16107.817     -16107.817     -16183.565     -16183.565      293.15         293.15         36013.63       36013.63       2246.5748      2246.5748    
      1000  -16028.237     -16028.237     -16096.549     -16096.549      264.37618      264.37618      36067.619      36067.619      7310.7245      7310.7245    
Loop time of 90.6724 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.953 ns/day, 25.187 hours/ns, 11.029 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    | 90.591     | 90.591     | 90.591     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015229   | 0.015229   | 0.015229   |   0.0 |  0.02
Output  | 9.9337e-05 | 9.9337e-05 | 9.9337e-05 |   0.0 |  0.00
Modify  | 0.06034    | 0.06034    | 0.06034    |   0.0 |  0.07
Other   |            | 0.005729   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128000 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -16028.237     -16028.237     -16096.549     -16096.549      264.37618      264.37618      36067.619      36067.619      7310.7245      7310.7245    
      2000  -16028.07      -16028.07      -16106.015     -16106.015      301.65212      301.65212      36206.144      36206.144     -1003.6887     -1003.6887    
Loop time of 95.1667 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.908 ns/day, 26.435 hours/ns, 10.508 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    | 95.087     | 95.087     | 95.087     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015041   | 0.015041   | 0.015041   |   0.0 |  0.02
Output  | 3.738e-05  | 3.738e-05  | 3.738e-05  |   0.0 |  0.00
Modify  | 0.059554   | 0.059554   | 0.059554   |   0.0 |  0.06
Other   |            | 0.005549   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128858 ave      128858 max      128858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128858
Ave neighs/atom = 64.429
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -16028.07      -16028.07      -16106.015     -16106.015      301.65212      301.65212      36206.144      36206.144     -1003.6887     -1003.6887    
      3000  -16031.051     -16031.051     -16109.093     -16109.093      302.03143      302.03143      36165.491      36165.491      948.4605       948.4605     
Loop time of 95.3427 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.906 ns/day, 26.484 hours/ns, 10.488 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    | 95.262     | 95.262     | 95.262     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015083   | 0.015083   | 0.015083   |   0.0 |  0.02
Output  | 3.6829e-05 | 3.6829e-05 | 3.6829e-05 |   0.0 |  0.00
Modify  | 0.059587   | 0.059587   | 0.059587   |   0.0 |  0.06
Other   |            | 0.005492   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128496 ave      128496 max      128496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128496
Ave neighs/atom = 64.248
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -16031.051     -16031.051     -16109.093     -16109.093      302.03143      302.03143      36165.491      36165.491      948.4605       948.4605     
      4000  -16031.503     -16031.503     -16103.545     -16103.545      278.81006      278.81006      36191.194      36191.194     -92.176912     -92.176912    
Loop time of 95.4076 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.906 ns/day, 26.502 hours/ns, 10.481 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    | 95.327     | 95.327     | 95.327     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015079   | 0.015079   | 0.015079   |   0.0 |  0.02
Output  | 4.0607e-05 | 4.0607e-05 | 4.0607e-05 |   0.0 |  0.00
Modify  | 0.059563   | 0.059563   | 0.059563   |   0.0 |  0.06
Other   |            | 0.005484   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128470 ave      128470 max      128470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128470
Ave neighs/atom = 64.235
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -16031.503     -16031.503     -16103.545     -16103.545      278.81006      278.81006      36191.194      36191.194     -92.176912     -92.176912    
      5000  -16030.82      -16030.82      -16101.999     -16101.999      275.47007      275.47007      36216.277      36216.277     -1554.026      -1554.026     
Loop time of 95.617 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.560 hours/ns, 10.458 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    | 95.536     | 95.536     | 95.536     |   0.0 | 99.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015129   | 0.015129   | 0.015129   |   0.0 |  0.02
Output  | 2.9867e-05 | 2.9867e-05 | 2.9867e-05 |   0.0 |  0.00
Modify  | 0.059887   | 0.059887   | 0.059887   |   0.0 |  0.06
Other   |            | 0.005496   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128730 ave      128730 max      128730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128730
Ave neighs/atom = 64.365
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 = 293.263693428631, Press = 101.915119904267
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -16030.82      -16030.82      -16101.999     -16101.999      275.47007      275.47007      36216.277      36216.277     -1554.026      -1554.026     
      6000  -16031.311     -16031.311     -16103.435     -16103.435      279.12579      279.12579      36193.087      36193.087     -265.56096     -265.56096    
Loop time of 95.7858 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.607 hours/ns, 10.440 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    | 95.703     | 95.703     | 95.703     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015136   | 0.015136   | 0.015136   |   0.0 |  0.02
Output  | 2.9777e-05 | 2.9777e-05 | 2.9777e-05 |   0.0 |  0.00
Modify  | 0.061995   | 0.061995   | 0.061995   |   0.0 |  0.06
Other   |            | 0.005494   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128596 ave      128596 max      128596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128596
Ave neighs/atom = 64.298
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 = 293.73578010171, Press = 1.52943264259925
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -16031.311     -16031.311     -16103.435     -16103.435      279.12579      279.12579      36193.087      36193.087     -265.56096     -265.56096    
      7000  -16031.7       -16031.7       -16102.557     -16102.557      274.22147      274.22147      36202.844      36202.844     -540.42129     -540.42129    
Loop time of 95.6041 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.557 hours/ns, 10.460 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    | 95.522     | 95.522     | 95.522     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015066   | 0.015066   | 0.015066   |   0.0 |  0.02
Output  | 2.9806e-05 | 2.9806e-05 | 2.9806e-05 |   0.0 |  0.00
Modify  | 0.061956   | 0.061956   | 0.061956   |   0.0 |  0.06
Other   |            | 0.0055     |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128668 ave      128668 max      128668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128668
Ave neighs/atom = 64.334
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 = 293.799920589653, Press = 26.1375247263203
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -16031.7       -16031.7       -16102.557     -16102.557      274.22147      274.22147      36202.844      36202.844     -540.42129     -540.42129    
      8000  -16028.011     -16028.011     -16107.954     -16107.954      309.38511      309.38511      36255.742      36255.742     -3718.2254     -3718.2254    
Loop time of 95.695 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.582 hours/ns, 10.450 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    | 95.612     | 95.612     | 95.612     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015071   | 0.015071   | 0.015071   |   0.0 |  0.02
Output  | 2.9706e-05 | 2.9706e-05 | 2.9706e-05 |   0.0 |  0.00
Modify  | 0.061971   | 0.061971   | 0.061971   |   0.0 |  0.06
Other   |            | 0.00552    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128534 ave      128534 max      128534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128534
Ave neighs/atom = 64.267
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 = 293.910293147718, Press = -1.42362545730674
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -16028.011     -16028.011     -16107.954     -16107.954      309.38511      309.38511      36255.742      36255.742     -3718.2254     -3718.2254    
      9000  -16031.154     -16031.154     -16107.569     -16107.569      295.73382      295.73382      36240.096      36240.096     -2815.8685     -2815.8685    
Loop time of 95.5539 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.543 hours/ns, 10.465 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    | 95.471     | 95.471     | 95.471     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015124   | 0.015124   | 0.015124   |   0.0 |  0.02
Output  | 3.1189e-05 | 3.1189e-05 | 3.1189e-05 |   0.0 |  0.00
Modify  | 0.061937   | 0.061937   | 0.061937   |   0.0 |  0.06
Other   |            | 0.005489   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128392 ave      128392 max      128392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128392
Ave neighs/atom = 64.196
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 = 293.309560100533, Press = 9.321900083617
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -16031.154     -16031.154     -16107.569     -16107.569      295.73382      295.73382      36240.096      36240.096     -2815.8685     -2815.8685    
     10000  -16028.278     -16028.278     -16108.554     -16108.554      310.67565      310.67565      36237.752      36237.752     -2641.2284     -2641.2284    
Loop time of 95.3428 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.906 ns/day, 26.484 hours/ns, 10.488 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    | 95.26      | 95.26      | 95.26      |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015022   | 0.015022   | 0.015022   |   0.0 |  0.02
Output  | 3.4384e-05 | 3.4384e-05 | 3.4384e-05 |   0.0 |  0.00
Modify  | 0.062008   | 0.062008   | 0.062008   |   0.0 |  0.07
Other   |            | 0.005519   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128448 ave      128448 max      128448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128448
Ave neighs/atom = 64.224
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 = 293.339411970284, Press = 1.38057330882386
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -16028.278     -16028.278     -16108.554     -16108.554      310.67565      310.67565      36237.752      36237.752     -2641.2284     -2641.2284    
     11000  -16031.027     -16031.027     -16104.388     -16104.388      283.91461      283.91461      36177.632      36177.632      689.14114      689.14114    
Loop time of 95.5242 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.535 hours/ns, 10.469 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    | 95.442     | 95.442     | 95.442     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015124   | 0.015124   | 0.015124   |   0.0 |  0.02
Output  | 3.0798e-05 | 3.0798e-05 | 3.0798e-05 |   0.0 |  0.00
Modify  | 0.061978   | 0.061978   | 0.061978   |   0.0 |  0.06
Other   |            | 0.005479   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128398 ave      128398 max      128398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128398
Ave neighs/atom = 64.199
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 = 293.531318585672, Press = 5.21049709892506
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -16031.027     -16031.027     -16104.388     -16104.388      283.91461      283.91461      36177.632      36177.632      689.14114      689.14114    
     12000  -16032.516     -16032.516     -16103.889     -16103.889      276.22029      276.22029      36222.338      36222.338     -1834.6279     -1834.6279    
Loop time of 95.7468 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.596 hours/ns, 10.444 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    | 95.664     | 95.664     | 95.664     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015171   | 0.015171   | 0.015171   |   0.0 |  0.02
Output  | 3.228e-05  | 3.228e-05  | 3.228e-05  |   0.0 |  0.00
Modify  | 0.061995   | 0.061995   | 0.061995   |   0.0 |  0.06
Other   |            | 0.005456   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128558 ave      128558 max      128558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128558
Ave neighs/atom = 64.279
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 = 293.220821997031, Press = 11.2922321442938
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -16032.516     -16032.516     -16103.889     -16103.889      276.22029      276.22029      36222.338      36222.338     -1834.6279     -1834.6279    
     13000  -16028.925     -16028.925     -16103.021     -16103.021      286.76029      286.76029      36227.967      36227.967     -1784.4668     -1784.4668    
Loop time of 95.5439 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.540 hours/ns, 10.466 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    | 95.461     | 95.461     | 95.461     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015127   | 0.015127   | 0.015127   |   0.0 |  0.02
Output  | 2.9135e-05 | 2.9135e-05 | 2.9135e-05 |   0.0 |  0.00
Modify  | 0.061954   | 0.061954   | 0.061954   |   0.0 |  0.06
Other   |            | 0.005498   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128584 ave      128584 max      128584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128584
Ave neighs/atom = 64.292
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 = 293.04887945381, Press = 6.760679502826
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -16028.925     -16028.925     -16103.021     -16103.021      286.76029      286.76029      36227.967      36227.967     -1784.4668     -1784.4668    
     14000  -16035.003     -16035.003     -16105.721     -16105.721      273.68565      273.68565      36219.235      36219.235     -1771.8764     -1771.8764    
Loop time of 95.6575 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.572 hours/ns, 10.454 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    | 95.575     | 95.575     | 95.575     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015117   | 0.015117   | 0.015117   |   0.0 |  0.02
Output  | 4.797e-05  | 4.797e-05  | 4.797e-05  |   0.0 |  0.00
Modify  | 0.061919   | 0.061919   | 0.061919   |   0.0 |  0.06
Other   |            | 0.005493   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128576 ave      128576 max      128576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128576
Ave neighs/atom = 64.288
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 = 292.846437399795, Press = 5.07597824071742
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -16035.003     -16035.003     -16105.721     -16105.721      273.68565      273.68565      36219.235      36219.235     -1771.8764     -1771.8764    
     15000  -16028.657     -16028.657     -16104.515     -16104.515      293.57977      293.57977      36190.197      36190.197      132.61807      132.61807    
Loop time of 95.3803 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.906 ns/day, 26.495 hours/ns, 10.484 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    | 95.298     | 95.298     | 95.298     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015092   | 0.015092   | 0.015092   |   0.0 |  0.02
Output  | 2.9405e-05 | 2.9405e-05 | 2.9405e-05 |   0.0 |  0.00
Modify  | 0.061943   | 0.061943   | 0.061943   |   0.0 |  0.06
Other   |            | 0.005486   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128504 ave      128504 max      128504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128504
Ave neighs/atom = 64.252
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 = 292.772744245978, Press = 10.0177560942177
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -16028.657     -16028.657     -16104.515     -16104.515      293.57977      293.57977      36190.197      36190.197      132.61807      132.61807    
     16000  -16032.705     -16032.705     -16109.624     -16109.624      297.68209      297.68209      36177.127      36177.127      296.49976      296.49976    
Loop time of 95.6412 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.567 hours/ns, 10.456 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    | 95.559     | 95.559     | 95.559     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015124   | 0.015124   | 0.015124   |   0.0 |  0.02
Output  | 3.2411e-05 | 3.2411e-05 | 3.2411e-05 |   0.0 |  0.00
Modify  | 0.061946   | 0.061946   | 0.061946   |   0.0 |  0.06
Other   |            | 0.005532   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128546 ave      128546 max      128546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128546
Ave neighs/atom = 64.273
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 = 292.780794189319, Press = 5.08472964978663
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -16032.705     -16032.705     -16109.624     -16109.624      297.68209      297.68209      36177.127      36177.127      296.49976      296.49976    
     17000  -16029.647     -16029.647     -16106.805     -16106.805      298.60955      298.60955      36222.56       36222.56      -1784.0018     -1784.0018    
Loop time of 95.5563 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.543 hours/ns, 10.465 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    | 95.474     | 95.474     | 95.474     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015159   | 0.015159   | 0.015159   |   0.0 |  0.02
Output  | 2.9526e-05 | 2.9526e-05 | 2.9526e-05 |   0.0 |  0.00
Modify  | 0.062017   | 0.062017   | 0.062017   |   0.0 |  0.06
Other   |            | 0.005494   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128504 ave      128504 max      128504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128504
Ave neighs/atom = 64.252
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 = 292.682752459071, Press = 2.13249559871213
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -16029.647     -16029.647     -16106.805     -16106.805      298.60955      298.60955      36222.56       36222.56      -1784.0018     -1784.0018    
     18000  -16030.433     -16030.433     -16105.179     -16105.179      289.2753       289.2753       36213.966      36213.966     -1253.5705     -1253.5705    
Loop time of 95.4579 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.905 ns/day, 26.516 hours/ns, 10.476 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    | 95.375     | 95.375     | 95.375     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015172   | 0.015172   | 0.015172   |   0.0 |  0.02
Output  | 2.9044e-05 | 2.9044e-05 | 2.9044e-05 |   0.0 |  0.00
Modify  | 0.061917   | 0.061917   | 0.061917   |   0.0 |  0.06
Other   |            | 0.005484   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128450 ave      128450 max      128450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128450
Ave neighs/atom = 64.225
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 = 292.671948664832, Press = 2.93460047094094
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -16030.433     -16030.433     -16105.179     -16105.179      289.2753       289.2753       36213.966      36213.966     -1253.5705     -1253.5705    
     19000  -16031.572     -16031.572     -16105.387     -16105.387      285.67163      285.67163      36184.159      36184.159      169.46208      169.46208    
Loop time of 95.5666 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.546 hours/ns, 10.464 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    | 95.484     | 95.484     | 95.484     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015112   | 0.015112   | 0.015112   |   0.0 |  0.02
Output  | 2.9585e-05 | 2.9585e-05 | 2.9585e-05 |   0.0 |  0.00
Modify  | 0.061958   | 0.061958   | 0.061958   |   0.0 |  0.06
Other   |            | 0.005479   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128568 ave      128568 max      128568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128568
Ave neighs/atom = 64.284
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 = 292.618697529956, Press = 4.32690241652718
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -16031.572     -16031.572     -16105.387     -16105.387      285.67163      285.67163      36184.159      36184.159      169.46208      169.46208    
     20000  -16029.112     -16029.112     -16106.33      -16106.33       298.84198      298.84198      36188.674      36188.674     -57.703256     -57.703256    
Loop time of 95.6231 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.562 hours/ns, 10.458 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    | 95.541     | 95.541     | 95.541     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015083   | 0.015083   | 0.015083   |   0.0 |  0.02
Output  | 2.8935e-05 | 2.8935e-05 | 2.8935e-05 |   0.0 |  0.00
Modify  | 0.061949   | 0.061949   | 0.061949   |   0.0 |  0.06
Other   |            | 0.005525   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128538 ave      128538 max      128538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128538
Ave neighs/atom = 64.269
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 = 292.633765975054, Press = 2.40196876437796
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -16029.112     -16029.112     -16106.33      -16106.33       298.84198      298.84198      36188.674      36188.674     -57.703256     -57.703256    
     21000  -16032.674     -16032.674     -16103.728     -16103.728      274.98669      274.98669      36174.194      36174.194      699.26128      699.26128    
Loop time of 95.6066 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.557 hours/ns, 10.460 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    | 95.524     | 95.524     | 95.524     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015068   | 0.015068   | 0.015068   |   0.0 |  0.02
Output  | 3.1319e-05 | 3.1319e-05 | 3.1319e-05 |   0.0 |  0.00
Modify  | 0.062028   | 0.062028   | 0.062028   |   0.0 |  0.06
Other   |            | 0.005521   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128576 ave      128576 max      128576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128576
Ave neighs/atom = 64.288
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 = 292.836009997422, Press = 4.34016929169535
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -16032.674     -16032.674     -16103.728     -16103.728      274.98669      274.98669      36174.194      36174.194      699.26128      699.26128    
     22000  -16031.907     -16031.907     -16106.683     -16106.683      289.39131      289.39131      36151.471      36151.471      1805.1431      1805.1431    
Loop time of 95.5691 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.547 hours/ns, 10.464 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    | 95.486     | 95.486     | 95.486     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01521    | 0.01521    | 0.01521    |   0.0 |  0.02
Output  | 2.9606e-05 | 2.9606e-05 | 2.9606e-05 |   0.0 |  0.00
Modify  | 0.062126   | 0.062126   | 0.062126   |   0.0 |  0.07
Other   |            | 0.005502   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128704 ave      128704 max      128704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128704
Ave neighs/atom = 64.352
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 = 292.967914189212, Press = 4.22248960949526
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -16031.907     -16031.907     -16106.683     -16106.683      289.39131      289.39131      36151.471      36151.471      1805.1431      1805.1431    
     23000  -16028.54      -16028.54      -16104.264     -16104.264      293.06051      293.06051      36169.115      36169.115      1075.1572      1075.1572    
Loop time of 95.6838 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.579 hours/ns, 10.451 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    | 95.601     | 95.601     | 95.601     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01519    | 0.01519    | 0.01519    |   0.0 |  0.02
Output  | 2.8814e-05 | 2.8814e-05 | 2.8814e-05 |   0.0 |  0.00
Modify  | 0.062061   | 0.062061   | 0.062061   |   0.0 |  0.06
Other   |            | 0.005533   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128540 ave      128540 max      128540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128540
Ave neighs/atom = 64.27
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 = 292.973203564473, Press = 5.64866560641222
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -16028.54      -16028.54      -16104.264     -16104.264      293.06051      293.06051      36169.115      36169.115      1075.1572      1075.1572    
     24000  -16029.957     -16029.957     -16108.105     -16108.105      302.4399       302.4399       36151.662      36151.662      1760.3193      1760.3193    
Loop time of 95.5669 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.546 hours/ns, 10.464 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    | 95.484     | 95.484     | 95.484     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015082   | 0.015082   | 0.015082   |   0.0 |  0.02
Output  | 2.9395e-05 | 2.9395e-05 | 2.9395e-05 |   0.0 |  0.00
Modify  | 0.061971   | 0.061971   | 0.061971   |   0.0 |  0.06
Other   |            | 0.005481   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128574 ave      128574 max      128574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128574
Ave neighs/atom = 64.287
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 = 293.149334773273, Press = 5.45159798187163
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -16029.957     -16029.957     -16108.105     -16108.105      302.4399       302.4399       36151.662      36151.662      1760.3193      1760.3193    
     25000  -16029.432     -16029.432     -16108.364     -16108.364      305.47315      305.47315      36210.843      36210.843     -1287.8874     -1287.8874    
Loop time of 95.7001 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.583 hours/ns, 10.449 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    | 95.617     | 95.617     | 95.617     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015238   | 0.015238   | 0.015238   |   0.0 |  0.02
Output  | 3.1249e-05 | 3.1249e-05 | 3.1249e-05 |   0.0 |  0.00
Modify  | 0.062025   | 0.062025   | 0.062025   |   0.0 |  0.06
Other   |            | 0.005483   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128592 ave      128592 max      128592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128592
Ave neighs/atom = 64.296
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 = 293.144244128863, Press = 3.01379197659068
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -16029.432     -16029.432     -16108.364     -16108.364      305.47315      305.47315      36210.843      36210.843     -1287.8874     -1287.8874    
     26000  -16031.836     -16031.836     -16110.253     -16110.253      303.48498      303.48498      36167.428      36167.428      751.31475      751.31475    
Loop time of 95.4722 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.905 ns/day, 26.520 hours/ns, 10.474 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    | 95.39      | 95.39      | 95.39      |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015158   | 0.015158   | 0.015158   |   0.0 |  0.02
Output  | 3.1149e-05 | 3.1149e-05 | 3.1149e-05 |   0.0 |  0.00
Modify  | 0.061862   | 0.061862   | 0.061862   |   0.0 |  0.06
Other   |            | 0.005509   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128492 ave      128492 max      128492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128492
Ave neighs/atom = 64.246
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 = 293.214119195039, Press = 1.02901884699419
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -16031.836     -16031.836     -16110.253     -16110.253      303.48498      303.48498      36167.428      36167.428      751.31475      751.31475    
     27000  -16032.707     -16032.707     -16103.658     -16103.658      274.59031      274.59031      36171.418      36171.418      824.2331       824.2331     
Loop time of 95.561 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.904 ns/day, 26.545 hours/ns, 10.465 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    | 95.478     | 95.478     | 95.478     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015102   | 0.015102   | 0.015102   |   0.0 |  0.02
Output  | 2.9035e-05 | 2.9035e-05 | 2.9035e-05 |   0.0 |  0.00
Modify  | 0.061932   | 0.061932   | 0.061932   |   0.0 |  0.06
Other   |            | 0.005478   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128446 ave      128446 max      128446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128446
Ave neighs/atom = 64.223
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 = 293.139804203412, Press = 1.6899323807874
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -16032.707     -16032.707     -16103.658     -16103.658      274.59031      274.59031      36171.418      36171.418      824.2331       824.2331     
     28000  -16030.47      -16030.47      -16107.6       -16107.6        298.49816      298.49816      36115.145      36115.145      3748.561       3748.561     
Loop time of 95.5021 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.905 ns/day, 26.528 hours/ns, 10.471 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    | 95.419     | 95.419     | 95.419     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015203   | 0.015203   | 0.015203   |   0.0 |  0.02
Output  | 2.8694e-05 | 2.8694e-05 | 2.8694e-05 |   0.0 |  0.00
Modify  | 0.061978   | 0.061978   | 0.061978   |   0.0 |  0.06
Other   |            | 0.005492   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128532 ave      128532 max      128532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128532
Ave neighs/atom = 64.266
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 = 293.16070168207, Press = 0.450909742930747
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -16030.47      -16030.47      -16107.6       -16107.6        298.49816      298.49816      36115.145      36115.145      3748.561       3748.561     
     29000  -16032.036     -16032.036     -16107.837     -16107.837      293.35747      293.35747      36147.527      36147.527      1942.8009      1942.8009    
Loop time of 95.8093 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.614 hours/ns, 10.437 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    | 95.727     | 95.727     | 95.727     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015072   | 0.015072   | 0.015072   |   0.0 |  0.02
Output  | 3.0237e-05 | 3.0237e-05 | 3.0237e-05 |   0.0 |  0.00
Modify  | 0.061944   | 0.061944   | 0.061944   |   0.0 |  0.06
Other   |            | 0.005464   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128584 ave      128584 max      128584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128584
Ave neighs/atom = 64.292
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 = 293.126337378912, Press = 1.56885215402729
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -16032.036     -16032.036     -16107.837     -16107.837      293.35747      293.35747      36147.527      36147.527      1942.8009      1942.8009    
     30000  -16027.415     -16027.415     -16106.102     -16106.102      304.52367      304.52367      36170.035      36170.035      1021.1544      1021.1544    
Loop time of 95.7057 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.585 hours/ns, 10.449 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    | 95.623     | 95.623     | 95.623     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015106   | 0.015106   | 0.015106   |   0.0 |  0.02
Output  | 2.8805e-05 | 2.8805e-05 | 2.8805e-05 |   0.0 |  0.00
Modify  | 0.061957   | 0.061957   | 0.061957   |   0.0 |  0.06
Other   |            | 0.005488   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128498 ave      128498 max      128498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128498
Ave neighs/atom = 64.249
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 = 293.129033754806, Press = 2.1922425256698
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -16027.415     -16027.415     -16106.102     -16106.102      304.52367      304.52367      36170.035      36170.035      1021.1544      1021.1544    
     31000  -16027.422     -16027.422     -16105.062     -16105.062      300.47373      300.47373      36170.954      36170.954      996.00933      996.00933    
Loop time of 95.7593 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.600 hours/ns, 10.443 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    | 95.677     | 95.677     | 95.677     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01507    | 0.01507    | 0.01507    |   0.0 |  0.02
Output  | 3.3583e-05 | 3.3583e-05 | 3.3583e-05 |   0.0 |  0.00
Modify  | 0.062047   | 0.062047   | 0.062047   |   0.0 |  0.06
Other   |            | 0.005532   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128532 ave      128532 max      128532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128532
Ave neighs/atom = 64.266
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 = 293.120938747362, Press = 0.779703909064265
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -16027.422     -16027.422     -16105.062     -16105.062      300.47373      300.47373      36170.954      36170.954      996.00933      996.00933    
     32000  -16029.846     -16029.846     -16108.212     -16108.212      303.283        303.283        36166.406      36166.406      1068.1866      1068.1866    
Loop time of 95.7471 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.596 hours/ns, 10.444 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    | 95.665     | 95.665     | 95.665     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015125   | 0.015125   | 0.015125   |   0.0 |  0.02
Output  | 2.8735e-05 | 2.8735e-05 | 2.8735e-05 |   0.0 |  0.00
Modify  | 0.061937   | 0.061937   | 0.061937   |   0.0 |  0.06
Other   |            | 0.005485   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128548 ave      128548 max      128548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128548
Ave neighs/atom = 64.274
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 = 293.175027407988, Press = -0.299332801466656
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -16029.846     -16029.846     -16108.212     -16108.212      303.283        303.283        36166.406      36166.406      1068.1866      1068.1866    
     33000  -16030.609     -16030.609     -16105.286     -16105.286      289.00625      289.00625      36183.575      36183.575      303.51721      303.51721    
Loop time of 95.7446 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.596 hours/ns, 10.444 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    | 95.662     | 95.662     | 95.662     |   0.0 | 99.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015071   | 0.015071   | 0.015071   |   0.0 |  0.02
Output  | 2.8073e-05 | 2.8073e-05 | 2.8073e-05 |   0.0 |  0.00
Modify  | 0.061981   | 0.061981   | 0.061981   |   0.0 |  0.06
Other   |            | 0.00548    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       128466 ave      128466 max      128466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128466
Ave neighs/atom = 64.233
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
36188.1003572831

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0