# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 3.0398999601602563*${_u_distance}
variable latticeconst_converted equal 3.0398999601602563*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.03989996016026
Lattice spacing in x,y,z = 3.0399 3.0399 3.0399
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (30.399 30.399 30.399)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000219107 secs

variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1

# specify which KIM Model to use
pair_style    kim EAM_MagneticCubic_DerletNguyenDudarev_2007_V__MO_683890323730_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * V
mass          1 ${mass_converted}
mass          1 50.9415

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 28091.6905067229    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 28091.6905067229/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 28091.6905067229/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 28091.6905067229/(1*1*${_u_distance})
variable      V0_metal equal 28091.6905067229/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 28091.6905067229*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 28091.6905067229 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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10539.085   -10539.085       -10620       -10620       313.15       313.15    28091.691    28091.691    3076.6117    3076.6117 
    1000   -10468.436   -10468.436   -10549.095   -10549.095    312.16163    312.16163    28167.511    28167.511   -1200.4563   -1200.4563 
Loop time of 8.64316 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.996 ns/day, 2.401 hours/ns, 115.698 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2327     | 8.2327     | 8.2327     |   0.0 | 95.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07474    | 0.07474    | 0.07474    |   0.0 |  0.86
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.30478    | 0.30478    | 0.30478    |   0.0 |  3.53
Other   |            | 0.03091    |            |       |  0.36

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
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10468.436   -10468.436   -10549.095   -10549.095    312.16163    312.16163    28167.511    28167.511   -1200.4563   -1200.4563 
    2000   -10461.332   -10461.332   -10543.896   -10543.896    319.53228    319.53228    28175.998    28175.998    -1357.384    -1357.384 
Loop time of 8.96519 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.637 ns/day, 2.490 hours/ns, 111.543 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7079     | 8.7079     | 8.7079     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042429   | 0.042429   | 0.042429   |   0.0 |  0.47
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20411    | 0.20411    | 0.20411    |   0.0 |  2.28
Other   |            | 0.01069    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3613 ave 3613 max 3613 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:  122906 ave 122906 max 122906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122906
Ave neighs/atom = 61.453
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
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10461.332   -10461.332   -10543.896   -10543.896    319.53228    319.53228    28175.998    28175.998    -1357.384    -1357.384 
    3000   -10468.033   -10468.033    -10547.52    -10547.52    307.62176    307.62176     28159.07     28159.07   -100.02559   -100.02559 
Loop time of 8.90066 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.707 ns/day, 2.472 hours/ns, 112.351 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6048     | 8.6048     | 8.6048     |   0.0 | 96.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062091   | 0.062091   | 0.062091   |   0.0 |  0.70
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.22332    | 0.22332    | 0.22332    |   0.0 |  2.51
Other   |            | 0.01043    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3609 ave 3609 max 3609 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:  122694 ave 122694 max 122694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122694
Ave neighs/atom = 61.347
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
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10468.033   -10468.033    -10547.52    -10547.52    307.62176    307.62176     28159.07     28159.07   -100.02559   -100.02559 
    4000   -10462.949   -10462.949   -10543.508   -10543.508    311.77266    311.77266    28157.218    28157.218   -383.30796   -383.30796 
Loop time of 9.08357 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.512 ns/day, 2.523 hours/ns, 110.089 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.776      | 8.776      | 8.776      |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052246   | 0.052246   | 0.052246   |   0.0 |  0.58
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.21438    | 0.21438    | 0.21438    |   0.0 |  2.36
Other   |            | 0.04094    |            |       |  0.45

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3602 ave 3602 max 3602 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:  122830 ave 122830 max 122830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122830
Ave neighs/atom = 61.415
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
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10462.949   -10462.949   -10543.508   -10543.508    311.77266    311.77266    28157.218    28157.218   -383.30796   -383.30796 
    5000   -10465.268   -10465.268   -10545.174   -10545.174    309.24618    309.24618    28191.837    28191.837   -2657.9173   -2657.9173 
Loop time of 8.80801 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.809 ns/day, 2.447 hours/ns, 113.533 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.411      | 8.411      | 8.411      |   0.0 | 95.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062086   | 0.062086   | 0.062086   |   0.0 |  0.70
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.30454    | 0.30454    | 0.30454    |   0.0 |  3.46
Other   |            | 0.03039    |            |       |  0.35

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3591 ave 3591 max 3591 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:  122736 ave 122736 max 122736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122736
Ave neighs/atom = 61.368
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 = 310.609607620874, Press = 963.407098757873
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10465.268   -10465.268   -10545.174   -10545.174    309.24618    309.24618    28191.837    28191.837   -2657.9173   -2657.9173 
    6000    -10465.63    -10465.63   -10545.587   -10545.587    309.44379    309.44379    28134.323    28134.323    1747.8036    1747.8036 
Loop time of 8.9539 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.649 ns/day, 2.487 hours/ns, 111.683 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5995     | 8.5995     | 8.5995     |   0.0 | 96.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062025   | 0.062025   | 0.062025   |   0.0 |  0.69
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.28191    | 0.28191    | 0.28191    |   0.0 |  3.15
Other   |            | 0.01048    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3590 ave 3590 max 3590 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:  122694 ave 122694 max 122694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122694
Ave neighs/atom = 61.347
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 = 313.164756961779, Press = 84.9602077029116
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -10465.63    -10465.63   -10545.587   -10545.587    309.44379    309.44379    28134.323    28134.323    1747.8036    1747.8036 
    7000   -10463.335   -10463.335   -10547.283   -10547.283    324.88772    324.88772    28136.637    28136.637    1680.5446    1680.5446 
Loop time of 9.16971 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.422 ns/day, 2.547 hours/ns, 109.055 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6173     | 8.6173     | 8.6173     |   0.0 | 93.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13533    | 0.13533    | 0.13533    |   0.0 |  1.48
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.35689    | 0.35689    | 0.35689    |   0.0 |  3.89
Other   |            | 0.06017    |            |       |  0.66

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3618 ave 3618 max 3618 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:  122844 ave 122844 max 122844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122844
Ave neighs/atom = 61.422
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 = 313.354505599204, Press = 24.0668547680223
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10463.335   -10463.335   -10547.283   -10547.283    324.88772    324.88772    28136.637    28136.637    1680.5446    1680.5446 
    8000   -10466.699   -10466.699   -10546.071   -10546.071    307.17687    307.17687    28161.073    28161.073   -668.58925   -668.58925 
Loop time of 9.06294 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.533 ns/day, 2.517 hours/ns, 110.339 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6828     | 8.6828     | 8.6828     |   0.0 | 95.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062224   | 0.062224   | 0.062224   |   0.0 |  0.69
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.28742    | 0.28742    | 0.28742    |   0.0 |  3.17
Other   |            | 0.03047    |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3609 ave 3609 max 3609 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:  122934 ave 122934 max 122934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122934
Ave neighs/atom = 61.467
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 = 313.438279706509, Press = 37.595043691055
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10466.699   -10466.699   -10546.071   -10546.071    307.17687    307.17687    28161.073    28161.073   -668.58925   -668.58925 
    9000   -10463.275   -10463.275   -10546.675   -10546.675    322.76356    322.76356    28110.163    28110.163    4266.6168    4266.6168 
Loop time of 8.55732 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.097 ns/day, 2.377 hours/ns, 116.859 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0936     | 8.0936     | 8.0936     |   0.0 | 94.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062132   | 0.062132   | 0.062132   |   0.0 |  0.73
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.37094    | 0.37094    | 0.37094    |   0.0 |  4.33
Other   |            | 0.03065    |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3579 ave 3579 max 3579 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:  122754 ave 122754 max 122754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122754
Ave neighs/atom = 61.377
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 = 313.200663548163, Press = 20.5907184030903
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10463.275   -10463.275   -10546.675   -10546.675    322.76356    322.76356    28110.163    28110.163    4266.6168    4266.6168 
   10000   -10463.868   -10463.868   -10544.807   -10544.807     313.2412     313.2412    28148.475    28148.475    380.49575    380.49575 
Loop time of 9.61204 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.989 ns/day, 2.670 hours/ns, 104.036 timesteps/s
31.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.1739     | 9.1739     | 9.1739     |   0.0 | 95.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1185     | 0.1185     | 0.1185     |   0.0 |  1.23
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.24896    | 0.24896    | 0.24896    |   0.0 |  2.59
Other   |            | 0.07067    |            |       |  0.74

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3641 ave 3641 max 3641 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:  122956 ave 122956 max 122956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122956
Ave neighs/atom = 61.478
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 = 312.927794518857, Press = 6.84373916184845
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10463.868   -10463.868   -10544.807   -10544.807     313.2412     313.2412    28148.475    28148.475    380.49575    380.49575 
   11000   -10465.934   -10465.934   -10546.787   -10546.787    312.90987    312.90987    28174.161    28174.161   -1535.4228   -1535.4228 
Loop time of 10.1917 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.478 ns/day, 2.831 hours/ns, 98.119 timesteps/s
30.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.9001     | 9.9001     | 9.9001     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022712   | 0.022712   | 0.022712   |   0.0 |  0.22
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.25805    | 0.25805    | 0.25805    |   0.0 |  2.53
Other   |            | 0.01081    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3635 ave 3635 max 3635 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:  122764 ave 122764 max 122764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122764
Ave neighs/atom = 61.382
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 = 313.328746071213, Press = 14.0428845969998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -10465.934   -10465.934   -10546.787   -10546.787    312.90987    312.90987    28174.161    28174.161   -1535.4228   -1535.4228 
   12000   -10463.446   -10463.446   -10546.094   -10546.094    319.85443    319.85443    28164.222    28164.222   -691.94063   -691.94063 
Loop time of 9.8173 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.801 ns/day, 2.727 hours/ns, 101.861 timesteps/s
31.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.4976     | 9.4976     | 9.4976     |   0.0 | 96.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10128    | 0.10128    | 0.10128    |   0.0 |  1.03
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.16767    | 0.16767    | 0.16767    |   0.0 |  1.71
Other   |            | 0.05068    |            |       |  0.52

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3591 ave 3591 max 3591 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:  122662 ave 122662 max 122662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122662
Ave neighs/atom = 61.331
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 = 313.157843647749, Press = 11.5127127469035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10463.446   -10463.446   -10546.094   -10546.094    319.85443    319.85443    28164.222    28164.222   -691.94063   -691.94063 
   13000   -10466.181   -10466.181   -10548.678   -10548.678    319.27502    319.27502    28161.474    28161.474   -147.33138   -147.33138 
Loop time of 10.1648 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.500 ns/day, 2.824 hours/ns, 98.379 timesteps/s
30.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.7825     | 9.7825     | 9.7825     |   0.0 | 96.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082842   | 0.082842   | 0.082842   |   0.0 |  0.81
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.28853    | 0.28853    | 0.28853    |   0.0 |  2.84
Other   |            | 0.01083    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3612 ave 3612 max 3612 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:  122820 ave 122820 max 122820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122820
Ave neighs/atom = 61.41
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 = 312.754105919513, Press = 1.1651857754078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -10466.181   -10466.181   -10548.678   -10548.678    319.27502    319.27502    28161.474    28161.474   -147.33138   -147.33138 
   14000   -10466.385   -10466.385   -10546.715   -10546.715    310.88608    310.88608     28177.28     28177.28   -1483.0837   -1483.0837 
Loop time of 9.62293 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.979 ns/day, 2.673 hours/ns, 103.918 timesteps/s
31.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3108     | 9.3108     | 9.3108     |   0.0 | 96.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072495   | 0.072495   | 0.072495   |   0.0 |  0.75
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.22892    | 0.22892    | 0.22892    |   0.0 |  2.38
Other   |            | 0.01073    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3616 ave 3616 max 3616 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:  122782 ave 122782 max 122782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122782
Ave neighs/atom = 61.391
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 = 312.704328463807, Press = 12.1661322391837
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10466.385   -10466.385   -10546.715   -10546.715    310.88608    310.88608     28177.28     28177.28   -1483.0837   -1483.0837 
   15000   -10462.623   -10462.623   -10544.805   -10544.805    318.05046    318.05046    28111.975    28111.975    3679.0344    3679.0344 
Loop time of 9.54095 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.056 ns/day, 2.650 hours/ns, 104.811 timesteps/s
32.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2094     | 9.2094     | 9.2094     |   0.0 | 96.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042461   | 0.042461   | 0.042461   |   0.0 |  0.45
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.25833    | 0.25833    | 0.25833    |   0.0 |  2.71
Other   |            | 0.03067    |            |       |  0.32

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3602 ave 3602 max 3602 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:  122804 ave 122804 max 122804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122804
Ave neighs/atom = 61.402
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 = 312.56334662232, Press = 8.92634743239119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10462.623   -10462.623   -10544.805   -10544.805    318.05046    318.05046    28111.975    28111.975    3679.0344    3679.0344 
   16000    -10469.01    -10469.01   -10547.252   -10547.252    302.80514    302.80514    28164.073    28164.073   -505.80539   -505.80539 
Loop time of 9.93751 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.694 ns/day, 2.760 hours/ns, 100.629 timesteps/s
31.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.5556     | 9.5556     | 9.5556     |   0.0 | 96.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072667   | 0.072667   | 0.072667   |   0.0 |  0.73
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.27858    | 0.27858    | 0.27858    |   0.0 |  2.80
Other   |            | 0.03067    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3627 ave 3627 max 3627 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:  122972 ave 122972 max 122972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122972
Ave neighs/atom = 61.486
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 = 312.44516444508, Press = 2.62911625546289
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -10469.01    -10469.01   -10547.252   -10547.252    302.80514    302.80514    28164.073    28164.073   -505.80539   -505.80539 
   17000   -10464.624   -10464.624   -10544.288   -10544.288    308.30813    308.30813    28148.134    28148.134    732.56787    732.56787 
Loop time of 9.36871 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.222 ns/day, 2.602 hours/ns, 106.738 timesteps/s
33.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.1481     | 9.1481     | 9.1481     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042923   | 0.042923   | 0.042923   |   0.0 |  0.46
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.14679    | 0.14679    | 0.14679    |   0.0 |  1.57
Other   |            | 0.0309     |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3634 ave 3634 max 3634 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:  122748 ave 122748 max 122748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122748
Ave neighs/atom = 61.374
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 = 312.352290487959, Press = 8.1356697232182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -10464.624   -10464.624   -10544.288   -10544.288    308.30813    308.30813    28148.134    28148.134    732.56787    732.56787 
   18000   -10466.227   -10466.227   -10548.531   -10548.531    318.52651    318.52651    28136.161    28136.161    1627.6596    1627.6596 
Loop time of 9.27465 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.316 ns/day, 2.576 hours/ns, 107.821 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9923     | 8.9923     | 8.9923     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022739   | 0.022739   | 0.022739   |   0.0 |  0.25
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.24867    | 0.24867    | 0.24867    |   0.0 |  2.68
Other   |            | 0.01092    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3611 ave 3611 max 3611 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:  122872 ave 122872 max 122872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122872
Ave neighs/atom = 61.436
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 = 312.451438013982, Press = 0.951439474127425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -10466.227   -10466.227   -10548.531   -10548.531    318.52651    318.52651    28136.161    28136.161    1627.6596    1627.6596 
   19000   -10462.402   -10462.402   -10544.533   -10544.533     317.8554     317.8554    28188.467    28188.467    -2985.383    -2985.383 
Loop time of 9.03629 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.561 ns/day, 2.510 hours/ns, 110.665 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6149     | 8.6149     | 8.6149     |   0.0 | 95.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082      | 0.082      | 0.082      |   0.0 |  0.91
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.30896    | 0.30896    | 0.30896    |   0.0 |  3.42
Other   |            | 0.03039    |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3617 ave 3617 max 3617 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:  122892 ave 122892 max 122892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122892
Ave neighs/atom = 61.446
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 = 312.475664519825, Press = 5.75515854213771
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -10462.402   -10462.402   -10544.533   -10544.533     317.8554     317.8554    28188.467    28188.467    -2985.383    -2985.383 
   20000   -10466.952   -10466.952   -10547.216   -10547.216    310.62778    310.62778    28112.045    28112.045    3967.5523    3967.5523 
Loop time of 9.17866 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.413 ns/day, 2.550 hours/ns, 108.948 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7183     | 8.7183     | 8.7183     |   0.0 | 94.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1223     | 0.1223     | 0.1223     |   0.0 |  1.33
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.28743    | 0.28743    | 0.28743    |   0.0 |  3.13
Other   |            | 0.05061    |            |       |  0.55

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3563 ave 3563 max 3563 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:  122630 ave 122630 max 122630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122630
Ave neighs/atom = 61.315
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 = 312.51217901457, Press = 4.48805651837768
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -10466.952   -10466.952   -10547.216   -10547.216    310.62778    310.62778    28112.045    28112.045    3967.5523    3967.5523 
   21000   -10460.886   -10460.886   -10542.047   -10542.047    314.10181    314.10181     28166.16     28166.16   -1014.6172   -1014.6172 
Loop time of 9.30003 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.290 ns/day, 2.583 hours/ns, 107.527 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8571     | 8.8571     | 8.8571     |   0.0 | 95.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10298    | 0.10298    | 0.10298    |   0.0 |  1.11
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.30899    | 0.30899    | 0.30899    |   0.0 |  3.32
Other   |            | 0.03093    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3625 ave 3625 max 3625 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:  122990 ave 122990 max 122990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122990
Ave neighs/atom = 61.495
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 = 312.643526911289, Press = 1.73339038410501
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -10460.886   -10460.886   -10542.047   -10542.047    314.10181    314.10181     28166.16     28166.16   -1014.6172   -1014.6172 
   22000   -10465.423   -10465.423   -10544.095   -10544.095    304.47109    304.47109    28171.019    28171.019   -1960.4065   -1960.4065 
Loop time of 9.22757 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.363 ns/day, 2.563 hours/ns, 108.371 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9049     | 8.9049     | 8.9049     |   0.0 | 96.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042557   | 0.042557   | 0.042557   |   0.0 |  0.46
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.26928    | 0.26928    | 0.26928    |   0.0 |  2.92
Other   |            | 0.01076    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3628 ave 3628 max 3628 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:  122738 ave 122738 max 122738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122738
Ave neighs/atom = 61.369
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 = 312.759923986226, Press = 3.14114454829169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -10465.423   -10465.423   -10544.095   -10544.095    304.47109    304.47109    28171.019    28171.019   -1960.4065   -1960.4065 
   23000   -10462.874   -10462.874   -10544.353   -10544.353    315.33163    315.33163    28163.446    28163.446   -873.60668   -873.60668 
Loop time of 9.14507 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.448 ns/day, 2.540 hours/ns, 109.348 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7432     | 8.7432     | 8.7432     |   0.0 | 95.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021866   | 0.021866   | 0.021866   |   0.0 |  0.24
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.36951    | 0.36951    | 0.36951    |   0.0 |  4.04
Other   |            | 0.01042    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3559 ave 3559 max 3559 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:  122782 ave 122782 max 122782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122782
Ave neighs/atom = 61.391
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 = 312.802065327429, Press = 6.54205448988496
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -10462.874   -10462.874   -10544.353   -10544.353    315.33163    315.33163    28163.446    28163.446   -873.60668   -873.60668 
   24000   -10465.778   -10465.778   -10544.609   -10544.609    305.08581    305.08581    28097.704    28097.704    5017.9595    5017.9595 
Loop time of 9.0283 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.570 ns/day, 2.508 hours/ns, 110.763 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5463     | 8.5463     | 8.5463     |   0.0 | 94.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14234    | 0.14234    | 0.14234    |   0.0 |  1.58
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32902    | 0.32902    | 0.32902    |   0.0 |  3.64
Other   |            | 0.01062    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3602 ave 3602 max 3602 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:  122798 ave 122798 max 122798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122798
Ave neighs/atom = 61.399
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 = 312.643508197392, Press = 7.18579699461561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -10465.778   -10465.778   -10544.609   -10544.609    305.08581    305.08581    28097.704    28097.704    5017.9595    5017.9595 
   25000   -10461.843   -10461.843   -10543.858   -10543.858     317.4042     317.4042    28144.192    28144.192    1046.0533    1046.0533 
Loop time of 8.9929 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.608 ns/day, 2.498 hours/ns, 111.199 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.651      | 8.651      | 8.651      |   0.0 | 96.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062391   | 0.062391   | 0.062391   |   0.0 |  0.69
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.24881    | 0.24881    | 0.24881    |   0.0 |  2.77
Other   |            | 0.03065    |            |       |  0.34

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3666 ave 3666 max 3666 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:  123064 ave 123064 max 123064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 123064
Ave neighs/atom = 61.532
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 = 312.709881141275, Press = 1.25907832766184
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -10461.843   -10461.843   -10543.858   -10543.858     317.4042     317.4042    28144.192    28144.192    1046.0533    1046.0533 
   26000   -10465.523   -10465.523   -10545.864   -10545.864     310.9258     310.9258    28197.371    28197.371   -3848.3204   -3848.3204 
Loop time of 9.14793 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.445 ns/day, 2.541 hours/ns, 109.314 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8859     | 8.8859     | 8.8859     |   0.0 | 97.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042622   | 0.042622   | 0.042622   |   0.0 |  0.47
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20876    | 0.20876    | 0.20876    |   0.0 |  2.28
Other   |            | 0.01067    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3593 ave 3593 max 3593 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:  122836 ave 122836 max 122836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122836
Ave neighs/atom = 61.418
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 = 312.76046408487, Press = 2.34616489705202
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -10465.523   -10465.523   -10545.864   -10545.864     310.9258     310.9258    28197.371    28197.371   -3848.3204   -3848.3204 
   27000   -10468.759   -10468.759   -10548.354   -10548.354    308.04064    308.04064    28162.737    28162.737   -203.92695   -203.92695 
Loop time of 9.2598 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.331 ns/day, 2.572 hours/ns, 107.994 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8158     | 8.8158     | 8.8158     |   0.0 | 95.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082887   | 0.082887   | 0.082887   |   0.0 |  0.90
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35032    | 0.35032    | 0.35032    |   0.0 |  3.78
Other   |            | 0.01072    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3657 ave 3657 max 3657 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:  122674 ave 122674 max 122674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122674
Ave neighs/atom = 61.337
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 = 312.714337489492, Press = 3.45172015698026
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -10468.759   -10468.759   -10548.354   -10548.354    308.04064    308.04064    28162.737    28162.737   -203.92695   -203.92695 
   28000   -10464.471   -10464.471   -10543.419   -10543.419    305.53675    305.53675    28143.263    28143.263    662.33752    662.33752 
Loop time of 8.18107 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.561 ns/day, 2.273 hours/ns, 122.233 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8364     | 7.8364     | 7.8364     |   0.0 | 95.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044714   | 0.044714   | 0.044714   |   0.0 |  0.55
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.24919    | 0.24919    | 0.24919    |   0.0 |  3.05
Other   |            | 0.05078    |            |       |  0.62

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3577 ave 3577 max 3577 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:  122786 ave 122786 max 122786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122786
Ave neighs/atom = 61.393
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 = 312.683554666956, Press = 3.82788276093845
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -10464.471   -10464.471   -10543.419   -10543.419    305.53675    305.53675    28143.263    28143.263    662.33752    662.33752 
   29000    -10465.52    -10465.52   -10546.514   -10546.514    313.45424    313.45424    28169.966    28169.966    -897.7384    -897.7384 
Loop time of 8.13884 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.616 ns/day, 2.261 hours/ns, 122.868 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8068     | 7.8068     | 7.8068     |   0.0 | 95.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065038   | 0.065038   | 0.065038   |   0.0 |  0.80
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.21912    | 0.21912    | 0.21912    |   0.0 |  2.69
Other   |            | 0.04788    |            |       |  0.59

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3651 ave 3651 max 3651 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:  122804 ave 122804 max 122804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122804
Ave neighs/atom = 61.402
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 = 312.745846222129, Press = 0.410241724887103
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000    -10465.52    -10465.52   -10546.514   -10546.514    313.45424    313.45424    28169.966    28169.966    -897.7384    -897.7384 
   30000   -10466.538   -10466.538   -10548.722   -10548.722    318.05895    318.05895    28197.206    28197.206    -3261.986    -3261.986 
Loop time of 7.93884 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.883 ns/day, 2.205 hours/ns, 125.963 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.4985     | 7.4985     | 7.4985     |   0.0 | 94.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11238    | 0.11238    | 0.11238    |   0.0 |  1.42
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.23733    | 0.23733    | 0.23733    |   0.0 |  2.99
Other   |            | 0.0906     |            |       |  1.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3581 ave 3581 max 3581 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:  122832 ave 122832 max 122832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122832
Ave neighs/atom = 61.416
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 = 312.742807479482, Press = 4.82078816896212
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -10466.538   -10466.538   -10548.722   -10548.722    318.05895    318.05895    28197.206    28197.206    -3261.986    -3261.986 
   31000   -10464.943   -10464.943   -10544.445   -10544.445    307.68069    307.68069    28136.502    28136.502    1509.6999    1509.6999 
Loop time of 8.8393 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.775 ns/day, 2.455 hours/ns, 113.131 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5166     | 8.5166     | 8.5166     |   0.0 | 96.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042617   | 0.042617   | 0.042617   |   0.0 |  0.48
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20924    | 0.20924    | 0.20924    |   0.0 |  2.37
Other   |            | 0.07084    |            |       |  0.80

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3625 ave 3625 max 3625 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:  122578 ave 122578 max 122578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122578
Ave neighs/atom = 61.289
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 = 312.793477876267, Press = 3.8352582451455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -10464.943   -10464.943   -10544.445   -10544.445    307.68069    307.68069    28136.502    28136.502    1509.6999    1509.6999 
   32000   -10465.139   -10465.139   -10545.847   -10545.847    312.35027    312.35027    28134.776    28134.776     1899.505     1899.505 
Loop time of 8.87699 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.733 ns/day, 2.466 hours/ns, 112.651 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.4687     | 8.4687     | 8.4687     |   0.0 | 95.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062119   | 0.062119   | 0.062119   |   0.0 |  0.70
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.30049    | 0.30049    | 0.30049    |   0.0 |  3.39
Other   |            | 0.04561    |            |       |  0.51

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3598 ave 3598 max 3598 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:  122890 ave 122890 max 122890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122890
Ave neighs/atom = 61.445
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 = 312.778855756537, Press = 1.2743847504394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -10465.139   -10465.139   -10545.847   -10545.847    312.35027    312.35027    28134.776    28134.776     1899.505     1899.505 
   33000   -10466.276   -10466.276   -10546.584   -10546.584    310.80028    310.80028     28188.76     28188.76    -2804.047    -2804.047 
Loop time of 8.52047 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.140 ns/day, 2.367 hours/ns, 117.364 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0713     | 8.0713     | 8.0713     |   0.0 | 94.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1452     | 0.1452     | 0.1452     |   0.0 |  1.70
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.29342    | 0.29342    | 0.29342    |   0.0 |  3.44
Other   |            | 0.01051    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3641 ave 3641 max 3641 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:  122986 ave 122986 max 122986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122986
Ave neighs/atom = 61.493
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 = 312.862126825814, Press = 2.9544928432111
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -10466.276   -10466.276   -10546.584   -10546.584    310.80028    310.80028     28188.76     28188.76    -2804.047    -2804.047 
   34000   -10462.763   -10462.763   -10542.726   -10542.726    309.46535    309.46535     28155.93     28155.93    -723.6155    -723.6155 
Loop time of 8.53359 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.125 ns/day, 2.370 hours/ns, 117.184 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.232      | 8.232      | 8.232      |   0.0 | 96.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0621     | 0.0621     | 0.0621     |   0.0 |  0.73
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.20885    | 0.20885    | 0.20885    |   0.0 |  2.45
Other   |            | 0.03065    |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3536 ave 3536 max 3536 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:  122726 ave 122726 max 122726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122726
Ave neighs/atom = 61.363
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 = 312.919072404622, Press = 3.71832437529833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -10462.763   -10462.763   -10542.726   -10542.726    309.46535    309.46535     28155.93     28155.93    -723.6155    -723.6155 
   35000   -10468.621   -10468.621   -10546.432   -10546.432    301.13493    301.13493     28150.44     28150.44    232.11873    232.11873 
Loop time of 8.38782 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.301 ns/day, 2.330 hours/ns, 119.221 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.0628     | 8.0628     | 8.0628     |   0.0 | 96.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062196   | 0.062196   | 0.062196   |   0.0 |  0.74
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.21214    | 0.21214    | 0.21214    |   0.0 |  2.53
Other   |            | 0.05069    |            |       |  0.60

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3644 ave 3644 max 3644 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:  122802 ave 122802 max 122802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122802
Ave neighs/atom = 61.401
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 = 312.898614457348, Press = 1.4872726390653
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -10468.621   -10468.621   -10546.432   -10546.432    301.13493    301.13493     28150.44     28150.44    232.11873    232.11873 
   36000   -10464.296   -10464.296   -10545.155   -10545.155    312.93002    312.93002    28159.135    28159.135   -420.17861   -420.17861 
Loop time of 8.50616 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.157 ns/day, 2.363 hours/ns, 117.562 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1054     | 8.1054     | 8.1054     |   0.0 | 95.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022078   | 0.022078   | 0.022078   |   0.0 |  0.26
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34815    | 0.34815    | 0.34815    |   0.0 |  4.09
Other   |            | 0.03049    |            |       |  0.36

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3620 ave 3620 max 3620 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:  122886 ave 122886 max 122886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122886
Ave neighs/atom = 61.443
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 = 312.868695829827, Press = 2.91451866648415
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -10464.296   -10464.296   -10545.155   -10545.155    312.93002    312.93002    28159.135    28159.135   -420.17861   -420.17861 
   37000   -10460.506   -10460.506   -10543.335   -10543.335    320.55557    320.55557    28157.909    28157.909   -240.50347   -240.50347 
Loop time of 7.36309 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.734 ns/day, 2.045 hours/ns, 135.813 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0963     | 7.0963     | 7.0963     |   0.0 | 96.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042459   | 0.042459   | 0.042459   |   0.0 |  0.58
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15835    | 0.15835    | 0.15835    |   0.0 |  2.15
Other   |            | 0.06599    |            |       |  0.90

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3639 ave 3639 max 3639 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:  122830 ave 122830 max 122830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122830
Ave neighs/atom = 61.415
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 = 312.903386479035, Press = 1.35857738643526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -10460.506   -10460.506   -10543.335   -10543.335    320.55557    320.55557    28157.909    28157.909   -240.50347   -240.50347 
   38000   -10465.773   -10465.773   -10547.077   -10547.077    314.65392    314.65392    28155.829    28155.829    161.64656    161.64656 
Loop time of 7.54242 on 1 procs for 1000 steps with 2000 atoms

Performance: 11.455 ns/day, 2.095 hours/ns, 132.583 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.3015     | 7.3015     | 7.3015     |   0.0 | 96.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04221    | 0.04221    | 0.04221    |   0.0 |  0.56
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14806    | 0.14806    | 0.14806    |   0.0 |  1.96
Other   |            | 0.05058    |            |       |  0.67

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3625 ave 3625 max 3625 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:  122760 ave 122760 max 122760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122760
Ave neighs/atom = 61.38
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 = 312.951190865696, Press = 4.20247360658832
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -10465.773   -10465.773   -10547.077   -10547.077    314.65392    314.65392    28155.829    28155.829    161.64656    161.64656 
   39000   -10460.721   -10460.721   -10544.076   -10544.076    322.59163    322.59163    28153.164    28153.164    450.85096    450.85096 
Loop time of 8.31867 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.386 ns/day, 2.311 hours/ns, 120.211 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.9572     | 7.9572     | 7.9572     |   0.0 | 95.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10202    | 0.10202    | 0.10202    |   0.0 |  1.23
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.24905    | 0.24905    | 0.24905    |   0.0 |  2.99
Other   |            | 0.01043    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3630 ave 3630 max 3630 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:  122838 ave 122838 max 122838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122838
Ave neighs/atom = 61.419
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
28155.2593545354

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0