# 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 2.7947813645005226*${_u_distance}
variable latticeconst_converted equal 2.7947813645005226*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.79478136450052
Lattice spacing in x,y,z = 2.7947814 2.7947814 2.7947814
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 (27.947814 27.947814 27.947814)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (27.947814 27.947814 27.947814)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr

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

kim interactions Cr
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000
pair_coeff * * Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 21829.4863178415    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 21829.4863178415/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 21829.4863178415/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 21829.4863178415/(1*1*${_u_distance})
variable      V0_metal equal 21829.4863178415/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 21829.4863178415*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 21829.4863178415 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_820335782779_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 = 8 8 8
  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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8208.0687   -8208.0687   -8288.9838   -8288.9838       313.15       313.15    21829.486    21829.486    3959.1902    3959.1902 
    1000   -8163.5082   -8163.5082   -8243.0358   -8243.0358    307.77977    307.77977    22416.668    22416.668   -2310.1542   -2310.1542 
Loop time of 14.9536 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.778 ns/day, 4.154 hours/ns, 66.874 timesteps/s
96.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.656     | 14.656     | 14.656     |   0.0 | 98.01
Neigh   | 0.043246   | 0.043246   | 0.043246   |   0.0 |  0.29
Comm    | 0.050639   | 0.050639   | 0.050639   |   0.0 |  0.34
Output  | 0.00029218 | 0.00029218 | 0.00029218 |   0.0 |  0.00
Modify  | 0.17142    | 0.17142    | 0.17142    |   0.0 |  1.15
Other   |            | 0.03192    |            |       |  0.21

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5494.00 ave        5494 max        5494 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:      340390.0 ave      340390 max      340390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 340390
Ave neighs/atom = 170.19500
Neighbor list builds = 2
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8163.5082   -8163.5082   -8243.0358   -8243.0358    307.77977    307.77977    22416.668    22416.668   -2310.1542   -2310.1542 
    2000   -8175.0371   -8175.0371   -8257.4331   -8257.4331    318.88086    318.88086    22332.986    22332.986   -67.029797   -67.029797 
Loop time of 14.2566 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.060 ns/day, 3.960 hours/ns, 70.143 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    | 14.009     | 14.009     | 14.009     |   0.0 | 98.26
Neigh   | 0.022446   | 0.022446   | 0.022446   |   0.0 |  0.16
Comm    | 0.045791   | 0.045791   | 0.045791   |   0.0 |  0.32
Output  | 0.00011738 | 0.00011738 | 0.00011738 |   0.0 |  0.00
Modify  | 0.15283    | 0.15283    | 0.15283    |   0.0 |  1.07
Other   |            | 0.0267     |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5472.00 ave        5472 max        5472 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:      345734.0 ave      345734 max      345734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 345734
Ave neighs/atom = 172.86700
Neighbor list builds = 1
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8175.0371   -8175.0371   -8257.4331   -8257.4331    318.88086    318.88086    22332.986    22332.986   -67.029797   -67.029797 
    3000   -8185.4396   -8185.4396   -8265.2778   -8265.2778     308.9822     308.9822    22295.782    22295.782   -743.73181   -743.73181 
Loop time of 13.6535 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.328 ns/day, 3.793 hours/ns, 73.241 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    | 13.428     | 13.428     | 13.428     |   0.0 | 98.35
Neigh   | 0.020534   | 0.020534   | 0.020534   |   0.0 |  0.15
Comm    | 0.042644   | 0.042644   | 0.042644   |   0.0 |  0.31
Output  | 0.00023113 | 0.00023113 | 0.00023113 |   0.0 |  0.00
Modify  | 0.1401     | 0.1401     | 0.1401     |   0.0 |  1.03
Other   |            | 0.0222     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5514.00 ave        5514 max        5514 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:      348250.0 ave      348250 max      348250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348250
Ave neighs/atom = 174.12500
Neighbor list builds = 1
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8185.4396   -8185.4396   -8265.2778   -8265.2778     308.9822     308.9822    22295.782    22295.782   -743.73181   -743.73181 
    4000   -8180.1725   -8180.1725   -8260.5474   -8260.5474    311.05915    311.05915    22300.235    22300.235    309.20206    309.20206 
Loop time of 13.5581 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.373 ns/day, 3.766 hours/ns, 73.757 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.353     | 13.353     | 13.353     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042225   | 0.042225   | 0.042225   |   0.0 |  0.31
Output  | 0.00012197 | 0.00012197 | 0.00012197 |   0.0 |  0.00
Modify  | 0.14011    | 0.14011    | 0.14011    |   0.0 |  1.03
Other   |            | 0.02247    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5501.00 ave        5501 max        5501 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:      349214.0 ave      349214 max      349214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349214
Ave neighs/atom = 174.60700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8180.1725   -8180.1725   -8260.5474   -8260.5474    311.05915    311.05915    22300.235    22300.235    309.20206    309.20206 
    5000   -8183.5534   -8183.5534   -8264.8363   -8264.8363    314.57304    314.57304    22254.438    22254.438    2274.3704    2274.3704 
Loop time of 13.5926 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.356 ns/day, 3.776 hours/ns, 73.569 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    | 13.387     | 13.387     | 13.387     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041891   | 0.041891   | 0.041891   |   0.0 |  0.31
Output  | 9.0612e-05 | 9.0612e-05 | 9.0612e-05 |   0.0 |  0.00
Modify  | 0.14068    | 0.14068    | 0.14068    |   0.0 |  1.03
Other   |            | 0.02254    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5509.00 ave        5509 max        5509 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:      349074.0 ave      349074 max      349074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349074
Ave neighs/atom = 174.53700
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 = 310.437750442309, Press = -5.67751366138623
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8183.5534   -8183.5534   -8264.8363   -8264.8363    314.57304    314.57304    22254.438    22254.438    2274.3704    2274.3704 
    6000   -8183.9563   -8183.9563   -8265.1534   -8265.1534    314.24137    314.24137    22271.728    22271.728    856.05385    856.05385 
Loop time of 13.5785 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.363 ns/day, 3.772 hours/ns, 73.646 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    | 13.369     | 13.369     | 13.369     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042226   | 0.042226   | 0.042226   |   0.0 |  0.31
Output  | 9.9155e-05 | 9.9155e-05 | 9.9155e-05 |   0.0 |  0.00
Modify  | 0.14447    | 0.14447    | 0.14447    |   0.0 |  1.06
Other   |            | 0.02248    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5512.00 ave        5512 max        5512 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:      349682.0 ave      349682 max      349682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349682
Ave neighs/atom = 174.84100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.00938990428, Press = -26.3487125558805
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8183.9563   -8183.9563   -8265.1534   -8265.1534    314.24137    314.24137    22271.728    22271.728    856.05385    856.05385 
    7000   -8182.3693   -8182.3693   -8265.1341   -8265.1341    320.30856    320.30856     22279.32     22279.32    768.51444    768.51444 
Loop time of 13.5336 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.384 ns/day, 3.759 hours/ns, 73.890 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    | 13.327     | 13.327     | 13.327     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04188    | 0.04188    | 0.04188    |   0.0 |  0.31
Output  | 7.1592e-05 | 7.1592e-05 | 7.1592e-05 |   0.0 |  0.00
Modify  | 0.14305    | 0.14305    | 0.14305    |   0.0 |  1.06
Other   |            | 0.02191    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5504.00 ave        5504 max        5504 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:      349470.0 ave      349470 max      349470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349470
Ave neighs/atom = 174.73500
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 = 311.661012921291, Press = -32.1897142341313
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8182.3693   -8182.3693   -8265.1341   -8265.1341    320.30856    320.30856     22279.32     22279.32    768.51444    768.51444 
    8000   -8185.1939   -8185.1939   -8263.7093   -8263.7093     303.8626     303.8626    22301.984    22301.984   -976.86733   -976.86733 
Loop time of 13.5309 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.385 ns/day, 3.759 hours/ns, 73.905 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    | 13.325     | 13.325     | 13.325     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041863   | 0.041863   | 0.041863   |   0.0 |  0.31
Output  | 9.2938e-05 | 9.2938e-05 | 9.2938e-05 |   0.0 |  0.00
Modify  | 0.14266    | 0.14266    | 0.14266    |   0.0 |  1.05
Other   |            | 0.0217     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5509.00 ave        5509 max        5509 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:      349530.0 ave      349530 max      349530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349530
Ave neighs/atom = 174.76500
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 = 311.670746495865, Press = -28.0336252956992
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8185.1939   -8185.1939   -8263.7093   -8263.7093     303.8626     303.8626    22301.984    22301.984   -976.86733   -976.86733 
    9000   -8182.1456   -8182.1456   -8263.9578   -8263.9578    316.62177    316.62177     22329.05     22329.05   -3003.7443   -3003.7443 
Loop time of 13.5739 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.365 ns/day, 3.771 hours/ns, 73.671 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    | 13.367     | 13.367     | 13.367     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041784   | 0.041784   | 0.041784   |   0.0 |  0.31
Output  | 6.089e-05  | 6.089e-05  | 6.089e-05  |   0.0 |  0.00
Modify  | 0.14345    | 0.14345    | 0.14345    |   0.0 |  1.06
Other   |            | 0.02198    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5508.00 ave        5508 max        5508 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:      349054.0 ave      349054 max      349054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349054
Ave neighs/atom = 174.52700
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 = 311.906662129944, Press = -4.75611982255768
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8182.1456   -8182.1456   -8263.9578   -8263.9578    316.62177    316.62177     22329.05     22329.05   -3003.7443   -3003.7443 
   10000   -8183.2737   -8183.2737   -8263.7086   -8263.7086    311.29161    311.29161    22300.235    22300.235     -547.656     -547.656 
Loop time of 13.5291 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.386 ns/day, 3.758 hours/ns, 73.915 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    | 13.322     | 13.322     | 13.322     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041615   | 0.041615   | 0.041615   |   0.0 |  0.31
Output  | 6.3065e-05 | 6.3065e-05 | 6.3065e-05 |   0.0 |  0.00
Modify  | 0.14305    | 0.14305    | 0.14305    |   0.0 |  1.06
Other   |            | 0.02198    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5517.00 ave        5517 max        5517 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:      348698.0 ave      348698 max      348698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348698
Ave neighs/atom = 174.34900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.353767234973, Press = 7.52115022078349
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8183.2737   -8183.2737   -8263.7086   -8263.7086    311.29161    311.29161    22300.235    22300.235     -547.656     -547.656 
   11000   -8177.6891   -8177.6891   -8260.7788   -8260.7788    321.56573    321.56573    22313.957    22313.957   -1306.4004   -1306.4004 
Loop time of 13.5249 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.388 ns/day, 3.757 hours/ns, 73.938 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    | 13.318     | 13.318     | 13.318     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041852   | 0.041852   | 0.041852   |   0.0 |  0.31
Output  | 9.099e-05  | 9.099e-05  | 9.099e-05  |   0.0 |  0.00
Modify  | 0.14321    | 0.14321    | 0.14321    |   0.0 |  1.06
Other   |            | 0.02176    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5512.00 ave        5512 max        5512 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:      349024.0 ave      349024 max      349024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349024
Ave neighs/atom = 174.51200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.798908212518, Press = 1.78840895117436
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8177.6891   -8177.6891   -8260.7788   -8260.7788    321.56573    321.56573    22313.957    22313.957   -1306.4004   -1306.4004 
   12000   -8184.7049   -8184.7049   -8264.2727   -8264.2727    307.93561    307.93561    22316.531    22316.531   -2264.0527   -2264.0527 
Loop time of 13.5565 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.373 ns/day, 3.766 hours/ns, 73.765 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    | 13.35      | 13.35      | 13.35      |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041937   | 0.041937   | 0.041937   |   0.0 |  0.31
Output  | 6.4069e-05 | 6.4069e-05 | 6.4069e-05 |   0.0 |  0.00
Modify  | 0.14279    | 0.14279    | 0.14279    |   0.0 |  1.05
Other   |            | 0.02174    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5517.00 ave        5517 max        5517 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:      348874.0 ave      348874 max      348874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348874
Ave neighs/atom = 174.43700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.997216344471, Press = 1.04997439986966
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8184.7049   -8184.7049   -8264.2727   -8264.2727    307.93561    307.93561    22316.531    22316.531   -2264.0527   -2264.0527 
   13000   -8182.3563   -8182.3563   -8263.4838   -8263.4838    313.97173    313.97173    22290.284    22290.284   -412.20126   -412.20126 
Loop time of 13.5418 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.380 ns/day, 3.762 hours/ns, 73.845 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    | 13.336     | 13.336     | 13.336     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041804   | 0.041804   | 0.041804   |   0.0 |  0.31
Output  | 6.2657e-05 | 6.2657e-05 | 6.2657e-05 |   0.0 |  0.00
Modify  | 0.14251    | 0.14251    | 0.14251    |   0.0 |  1.05
Other   |            | 0.02169    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5513.00 ave        5513 max        5513 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:      348898.0 ave      348898 max      348898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348898
Ave neighs/atom = 174.44900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.115853948142, Press = 9.9064660842938
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8182.3563   -8182.3563   -8263.4838   -8263.4838    313.97173    313.97173    22290.284    22290.284   -412.20126   -412.20126 
   14000     -8181.92     -8181.92   -8263.7172   -8263.7172    316.56327    316.56327    22293.368    22293.368    210.95665    210.95665 
Loop time of 13.5514 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.376 ns/day, 3.764 hours/ns, 73.793 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    | 13.346     | 13.346     | 13.346     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041455   | 0.041455   | 0.041455   |   0.0 |  0.31
Output  | 6.3477e-05 | 6.3477e-05 | 6.3477e-05 |   0.0 |  0.00
Modify  | 0.14245    | 0.14245    | 0.14245    |   0.0 |  1.05
Other   |            | 0.02169    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5491.00 ave        5491 max        5491 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:      348952.0 ave      348952 max      348952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348952
Ave neighs/atom = 174.47600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.430390488855, Press = 5.46577799807089
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000     -8181.92     -8181.92   -8263.7172   -8263.7172    316.56327    316.56327    22293.368    22293.368    210.95665    210.95665 
   15000   -8184.4863   -8184.4863   -8265.3544   -8265.3544    312.96786    312.96786    22227.905    22227.905    4357.6812    4357.6812 
Loop time of 13.5568 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.373 ns/day, 3.766 hours/ns, 73.763 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    | 13.35      | 13.35      | 13.35      |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041732   | 0.041732   | 0.041732   |   0.0 |  0.31
Output  | 6.3231e-05 | 6.3231e-05 | 6.3231e-05 |   0.0 |  0.00
Modify  | 0.14312    | 0.14312    | 0.14312    |   0.0 |  1.06
Other   |            | 0.02185    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5515.00 ave        5515 max        5515 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:      349180.0 ave      349180 max      349180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349180
Ave neighs/atom = 174.59000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.68955518372, Press = 5.6087126391615
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8184.4863   -8184.4863   -8265.3544   -8265.3544    312.96786    312.96786    22227.905    22227.905    4357.6812    4357.6812 
   16000   -8183.5831   -8183.5831   -8265.3611   -8265.3611    316.48915    316.48915    22248.665    22248.665    3016.7726    3016.7726 
Loop time of 13.5585 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.372 ns/day, 3.766 hours/ns, 73.755 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.353     | 13.353     | 13.353     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041693   | 0.041693   | 0.041693   |   0.0 |  0.31
Output  | 9.1416e-05 | 9.1416e-05 | 9.1416e-05 |   0.0 |  0.00
Modify  | 0.14231    | 0.14231    | 0.14231    |   0.0 |  1.05
Other   |            | 0.0217     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5534.00 ave        5534 max        5534 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:      350002.0 ave      350002 max      350002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350002
Ave neighs/atom = 175.00100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.611243182662, Press = -4.65207323586766
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8183.5831   -8183.5831   -8265.3611   -8265.3611    316.48915    316.48915    22248.665    22248.665    3016.7726    3016.7726 
   17000   -8184.6496   -8184.6496   -8265.0518   -8265.0518    311.16486    311.16486    22276.953    22276.953    769.54008    769.54008 
Loop time of 13.5696 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.367 ns/day, 3.769 hours/ns, 73.694 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    | 13.363     | 13.363     | 13.363     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041604   | 0.041604   | 0.041604   |   0.0 |  0.31
Output  | 6.5303e-05 | 6.5303e-05 | 6.5303e-05 |   0.0 |  0.00
Modify  | 0.14332    | 0.14332    | 0.14332    |   0.0 |  1.06
Other   |            | 0.02177    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5501.00 ave        5501 max        5501 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:      349982.0 ave      349982 max      349982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349982
Ave neighs/atom = 174.99100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.498336658948, Press = -3.17323582789581
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8184.6496   -8184.6496   -8265.0518   -8265.0518    311.16486    311.16486    22276.953    22276.953    769.54008    769.54008 
   18000   -8182.0995   -8182.0995   -8263.4804   -8263.4804    314.95262    314.95262     22306.73     22306.73   -1190.2943   -1190.2943 
Loop time of 13.579 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.363 ns/day, 3.772 hours/ns, 73.643 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    | 13.372     | 13.372     | 13.372     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041906   | 0.041906   | 0.041906   |   0.0 |  0.31
Output  | 6.212e-05  | 6.212e-05  | 6.212e-05  |   0.0 |  0.00
Modify  | 0.14319    | 0.14319    | 0.14319    |   0.0 |  1.05
Other   |            | 0.02179    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5503.00 ave        5503 max        5503 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:      349302.0 ave      349302 max      349302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349302
Ave neighs/atom = 174.65100
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 = 313.24708325614, Press = -2.15442924452743
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8182.0995   -8182.0995   -8263.4804   -8263.4804    314.95262    314.95262     22306.73     22306.73   -1190.2943   -1190.2943 
   19000   -8186.7178   -8186.7178   -8265.3563   -8265.3563    304.33892    304.33892    22283.728    22283.728    515.96464    515.96464 
Loop time of 13.5417 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.380 ns/day, 3.762 hours/ns, 73.846 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.336     | 13.336     | 13.336     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041523   | 0.041523   | 0.041523   |   0.0 |  0.31
Output  | 6.9485e-05 | 6.9485e-05 | 6.9485e-05 |   0.0 |  0.00
Modify  | 0.14246    | 0.14246    | 0.14246    |   0.0 |  1.05
Other   |            | 0.02172    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5535.00 ave        5535 max        5535 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:      348868.0 ave      348868 max      348868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348868
Ave neighs/atom = 174.43400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.117886394424, Press = -7.42357184458866
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8186.7178   -8186.7178   -8265.3563   -8265.3563    304.33892    304.33892    22283.728    22283.728    515.96464    515.96464 
   20000   -8183.2767   -8183.2767   -8261.8499   -8261.8499    304.08655    304.08655    22333.035    22333.035   -2510.8853   -2510.8853 
Loop time of 13.5434 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.379 ns/day, 3.762 hours/ns, 73.837 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    | 13.338     | 13.338     | 13.338     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041713   | 0.041713   | 0.041713   |   0.0 |  0.31
Output  | 9.4341e-05 | 9.4341e-05 | 9.4341e-05 |   0.0 |  0.00
Modify  | 0.14252    | 0.14252    | 0.14252    |   0.0 |  1.05
Other   |            | 0.02157    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5521.00 ave        5521 max        5521 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:      349220.0 ave      349220 max      349220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349220
Ave neighs/atom = 174.61000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.129944964179, Press = -6.06414303992106
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8183.2767   -8183.2767   -8261.8499   -8261.8499    304.08655    304.08655    22333.035    22333.035   -2510.8853   -2510.8853 
   21000   -8183.1348   -8183.1348   -8263.7512   -8263.7512    311.99395    311.99395     22342.68     22342.68   -4422.9343   -4422.9343 
Loop time of 13.538 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.382 ns/day, 3.761 hours/ns, 73.866 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    | 13.332     | 13.332     | 13.332     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041978   | 0.041978   | 0.041978   |   0.0 |  0.31
Output  | 6.3663e-05 | 6.3663e-05 | 6.3663e-05 |   0.0 |  0.00
Modify  | 0.14237    | 0.14237    | 0.14237    |   0.0 |  1.05
Other   |            | 0.02158    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5506.00 ave        5506 max        5506 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:      348512.0 ave      348512 max      348512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348512
Ave neighs/atom = 174.25600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.258851382296, Press = 0.30626147059369
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8183.1348   -8183.1348   -8263.7512   -8263.7512    311.99395    311.99395     22342.68     22342.68   -4422.9343   -4422.9343 
   22000   -8185.6363   -8185.6363   -8266.1787   -8266.1787    311.70721    311.70721    22288.667    22288.667   -925.26039   -925.26039 
Loop time of 13.5464 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.378 ns/day, 3.763 hours/ns, 73.820 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    | 13.34      | 13.34      | 13.34      |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041706   | 0.041706   | 0.041706   |   0.0 |  0.31
Output  | 6.131e-05  | 6.131e-05  | 6.131e-05  |   0.0 |  0.00
Modify  | 0.1426     | 0.1426     | 0.1426     |   0.0 |  1.05
Other   |            | 0.02164    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5527.00 ave        5527 max        5527 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:      348332.0 ave      348332 max      348332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348332
Ave neighs/atom = 174.16600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.356632436542, Press = 0.824368216644033
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8185.6363   -8185.6363   -8266.1787   -8266.1787    311.70721    311.70721    22288.667    22288.667   -925.26039   -925.26039 
   23000   -8181.3813   -8181.3813   -8261.5684   -8261.5684    310.33236    310.33236    22274.115    22274.115    1766.0139    1766.0139 
Loop time of 13.5239 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.389 ns/day, 3.757 hours/ns, 73.943 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.318     | 13.318     | 13.318     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041634   | 0.041634   | 0.041634   |   0.0 |  0.31
Output  | 6.2789e-05 | 6.2789e-05 | 6.2789e-05 |   0.0 |  0.00
Modify  | 0.14249    | 0.14249    | 0.14249    |   0.0 |  1.05
Other   |            | 0.02169    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5500.00 ave        5500 max        5500 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:      349304.0 ave      349304 max      349304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349304
Ave neighs/atom = 174.65200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.235536009066, Press = 0.484605603066962
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 = 8 8 8
  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) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8181.3813   -8181.3813   -8261.5684   -8261.5684    310.33236    310.33236    22274.115    22274.115    1766.0139    1766.0139 
   24000   -8184.9026   -8184.9026   -8267.3668   -8267.3668    319.14509    319.14509    22277.286    22277.286   -22.155409   -22.155409 
Loop time of 13.5426 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.380 ns/day, 3.762 hours/ns, 73.841 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    | 13.336     | 13.336     | 13.336     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04184    | 0.04184    | 0.04184    |   0.0 |  0.31
Output  | 9.18e-05   | 9.18e-05   | 9.18e-05   |   0.0 |  0.00
Modify  | 0.14308    | 0.14308    | 0.14308    |   0.0 |  1.06
Other   |            | 0.02178    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5505.00 ave        5505 max        5505 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:      349420.0 ave      349420 max      349420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349420
Ave neighs/atom = 174.71000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
22290.4152365307

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0