# 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 3.556477583944798*${_u_distance}
variable latticeconst_converted equal 3.556477583944798*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.5564775839448
Lattice spacing in x,y,z = 3.5564776 3.5564776 3.5564776
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564776 35.564776 35.564776)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_000
pair_coeff * * C
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44984.2233911352    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2233911352/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2233911352/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2233911352/(1*1*${_u_distance})
variable      V0_metal equal 44984.2233911352/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2233911352*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2233911352 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58636.218   -58636.218       -58960       -58960       313.15       313.15    44984.223    44984.223    7688.0535    7688.0535 
    1000   -58284.033   -58284.033   -58608.893   -58608.893    314.19349    314.19349    45347.549    45347.549   -2971.4644   -2971.4644 
Loop time of 304.215 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.504 hours/ns, 3.287 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 303.6      | 303.6      | 303.6      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081365   | 0.081365   | 0.081365   |   0.0 |  0.03
Output  | 6.17e-05   | 6.17e-05   | 6.17e-05   |   0.0 |  0.00
Modify  | 0.49405    | 0.49405    | 0.49405    |   0.0 |  0.16
Other   |            | 0.03533    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.90400e+06 ave   1.904e+06 max   1.904e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1904000
Ave neighs/atom = 238.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58284.033   -58284.033   -58608.893   -58608.893    314.19349    314.19349    45347.549    45347.549   -2971.4644   -2971.4644 
    2000   -58317.375   -58317.375   -58632.554   -58632.554     304.8292     304.8292    45287.317    45287.317    987.12568    987.12568 
Loop time of 306.089 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.282 ns/day, 85.025 hours/ns, 3.267 timesteps/s
66.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 305.44     | 305.44     | 305.44     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10153    | 0.10153    | 0.10153    |   0.0 |  0.03
Output  | 5.93e-05   | 5.93e-05   | 5.93e-05   |   0.0 |  0.00
Modify  | 0.47195    | 0.47195    | 0.47195    |   0.0 |  0.15
Other   |            | 0.0752     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94433e+06 ave 1.94433e+06 max 1.94433e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944328
Ave neighs/atom = 243.04100
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) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58317.375   -58317.375   -58632.554   -58632.554     304.8292     304.8292    45287.317    45287.317    987.12568    987.12568 
    3000   -58303.458   -58303.458   -58628.488   -58628.488    314.35635    314.35635    45301.466    45301.466    194.52668    194.52668 
Loop time of 304.673 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.631 hours/ns, 3.282 timesteps/s
67.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 303.99     | 303.99     | 303.99     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14398    | 0.14398    | 0.14398    |   0.0 |  0.05
Output  | 5.92e-05   | 5.92e-05   | 5.92e-05   |   0.0 |  0.00
Modify  | 0.48495    | 0.48495    | 0.48495    |   0.0 |  0.16
Other   |            | 0.05703    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94699e+06 ave 1.94699e+06 max 1.94699e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1946988
Ave neighs/atom = 243.37350
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) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58303.458   -58303.458   -58628.488   -58628.488    314.35635    314.35635    45301.466    45301.466    194.52668    194.52668 
    4000   -58306.354   -58306.354   -58630.635   -58630.635    313.63184    313.63184     45309.06     45309.06   -622.83181   -622.83181 
Loop time of 278.887 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.310 ns/day, 77.469 hours/ns, 3.586 timesteps/s
73.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 278.34     | 278.34     | 278.34     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083101   | 0.083101   | 0.083101   |   0.0 |  0.03
Output  | 4.21e-05   | 4.21e-05   | 4.21e-05   |   0.0 |  0.00
Modify  | 0.42447    | 0.42447    | 0.42447    |   0.0 |  0.15
Other   |            | 0.0353     |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94575e+06 ave 1.94575e+06 max 1.94575e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945752
Ave neighs/atom = 243.21900
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) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58306.354   -58306.354   -58630.635   -58630.635    313.63184    313.63184     45309.06     45309.06   -622.83181   -622.83181 
    5000   -58311.454   -58311.454   -58633.621   -58633.621    311.58881    311.58881    45277.835    45277.835    2064.4502    2064.4502 
Loop time of 266.053 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.325 ns/day, 73.904 hours/ns, 3.759 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 265.56     | 265.56     | 265.56     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084386   | 0.084386   | 0.084386   |   0.0 |  0.03
Output  | 3.76e-05   | 3.76e-05   | 3.76e-05   |   0.0 |  0.00
Modify  | 0.37819    | 0.37819    | 0.37819    |   0.0 |  0.14
Other   |            | 0.0351     |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94547e+06 ave 1.94547e+06 max 1.94547e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945466
Ave neighs/atom = 243.18325
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 = 312.453323575256, Press = -588.381765908825
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58311.454   -58311.454   -58633.621   -58633.621    311.58881    311.58881    45277.835    45277.835    2064.4502    2064.4502 
    6000   -58301.159   -58301.159   -58625.589   -58625.589    313.77611    313.77611    45344.056    45344.056   -3761.2739   -3761.2739 
Loop time of 278.728 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.310 ns/day, 77.424 hours/ns, 3.588 timesteps/s
73.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 278.17     | 278.17     | 278.17     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10218    | 0.10218    | 0.10218    |   0.0 |  0.04
Output  | 4.58e-05   | 4.58e-05   | 4.58e-05   |   0.0 |  0.00
Modify  | 0.41789    | 0.41789    | 0.41789    |   0.0 |  0.15
Other   |            | 0.03509    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94797e+06 ave 1.94797e+06 max 1.94797e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947972
Ave neighs/atom = 243.49650
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 = 312.734724608999, Press = -65.2094643872721
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58301.159   -58301.159   -58625.589   -58625.589    313.77611    313.77611    45344.056    45344.056   -3761.2739   -3761.2739 
    7000   -58312.995   -58312.995   -58633.981   -58633.981     310.4462     310.4462    45264.009    45264.009    3245.1182    3245.1182 
Loop time of 264.819 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.326 ns/day, 73.561 hours/ns, 3.776 timesteps/s
77.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 264.36     | 264.36     | 264.36     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083126   | 0.083126   | 0.083126   |   0.0 |  0.03
Output  | 4.58e-05   | 4.58e-05   | 4.58e-05   |   0.0 |  0.00
Modify  | 0.34287    | 0.34287    | 0.34287    |   0.0 |  0.13
Other   |            | 0.03526    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94286e+06 ave 1.94286e+06 max 1.94286e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1942858
Ave neighs/atom = 242.85725
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 = 312.970957139918, Press = 18.0749867694936
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58312.995   -58312.995   -58633.981   -58633.981     310.4462     310.4462    45264.009    45264.009    3245.1182    3245.1182 
    8000   -58303.081   -58303.081   -58633.849   -58633.849    319.90667    319.90667    45311.131    45311.131   -999.77974   -999.77974 
Loop time of 269.102 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.321 ns/day, 74.751 hours/ns, 3.716 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.46     | 268.46     | 268.46     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13604    | 0.13604    | 0.13604    |   0.0 |  0.05
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.42631    | 0.42631    | 0.42631    |   0.0 |  0.16
Other   |            | 0.07535    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94832e+06 ave 1.94832e+06 max 1.94832e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1948320
Ave neighs/atom = 243.54000
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 = 313.099220246534, Press = -35.1950981930438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58303.081   -58303.081   -58633.849   -58633.849    319.90667    319.90667    45311.131    45311.131   -999.77974   -999.77974 
    9000   -58309.023   -58309.023   -58630.831   -58630.831    311.24116    311.24116    45306.459    45306.459   -553.88762   -553.88762 
Loop time of 258.276 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.335 ns/day, 71.743 hours/ns, 3.872 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.72     | 257.72     | 257.72     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10281    | 0.10281    | 0.10281    |   0.0 |  0.04
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.41527    | 0.41527    | 0.41527    |   0.0 |  0.16
Other   |            | 0.0352     |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94520e+06 ave  1.9452e+06 max  1.9452e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945200
Ave neighs/atom = 243.15000
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 = 313.012003778644, Press = -3.34264767143912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58309.023   -58309.023   -58630.831   -58630.831    311.24116    311.24116    45306.459    45306.459   -553.88762   -553.88762 
   10000    -58310.03    -58310.03   -58636.805   -58636.805    316.04471    316.04471    45287.643    45287.643    919.90652    919.90652 
Loop time of 253.145 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.341 ns/day, 70.318 hours/ns, 3.950 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 252.59     | 252.59     | 252.59     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083865   | 0.083865   | 0.083865   |   0.0 |  0.03
Output  | 4.46e-05   | 4.46e-05   | 4.46e-05   |   0.0 |  0.00
Modify  | 0.3918     | 0.3918     | 0.3918     |   0.0 |  0.15
Other   |            | 0.07577    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94554e+06 ave 1.94554e+06 max 1.94554e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945542
Ave neighs/atom = 243.19275
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 = 313.120869178888, Press = -12.1449765648524
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -58310.03    -58310.03   -58636.805   -58636.805    316.04471    316.04471    45287.643    45287.643    919.90652    919.90652 
   11000   -58301.105   -58301.105   -58625.278   -58625.278    313.52813    313.52813    45324.448    45324.448   -1847.6411   -1847.6411 
Loop time of 247.112 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.350 ns/day, 68.642 hours/ns, 4.047 timesteps/s
83.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 246.66     | 246.66     | 246.66     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10351    | 0.10351    | 0.10351    |   0.0 |  0.04
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.31425    | 0.31425    | 0.31425    |   0.0 |  0.13
Other   |            | 0.03586    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94626e+06 ave 1.94626e+06 max 1.94626e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1946256
Ave neighs/atom = 243.28200
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 = 313.120118407076, Press = -7.52714118476636
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58301.105   -58301.105   -58625.278   -58625.278    313.52813    313.52813    45324.448    45324.448   -1847.6411   -1847.6411 
   12000    -58309.29    -58309.29    -58632.43    -58632.43    312.52973    312.52973    45279.225    45279.225    1949.2798    1949.2798 
Loop time of 242.45 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.356 ns/day, 67.347 hours/ns, 4.125 timesteps/s
84.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 241.96     | 241.96     | 241.96     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10315    | 0.10315    | 0.10315    |   0.0 |  0.04
Output  | 4.19e-05   | 4.19e-05   | 4.19e-05   |   0.0 |  0.00
Modify  | 0.35264    | 0.35264    | 0.35264    |   0.0 |  0.15
Other   |            | 0.03522    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94426e+06 ave 1.94426e+06 max 1.94426e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944262
Ave neighs/atom = 243.03275
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 = 313.271739953067, Press = -2.87948782247756
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -58309.29    -58309.29    -58632.43    -58632.43    312.52973    312.52973    45279.225    45279.225    1949.2798    1949.2798 
   13000   -58302.264   -58302.264   -58627.437   -58627.437     314.4958     314.4958     45321.17     45321.17   -1611.9553   -1611.9553 
Loop time of 238.824 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.362 ns/day, 66.340 hours/ns, 4.187 timesteps/s
86.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 238.34     | 238.34     | 238.34     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083042   | 0.083042   | 0.083042   |   0.0 |  0.03
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.36272    | 0.36272    | 0.36272    |   0.0 |  0.15
Other   |            | 0.03524    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94761e+06 ave 1.94761e+06 max 1.94761e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947614
Ave neighs/atom = 243.45175
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 = 313.39568789476, Press = -12.1609960736243
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58302.264   -58302.264   -58627.437   -58627.437     314.4958     314.4958     45321.17     45321.17   -1611.9553   -1611.9553 
   14000   -58311.611   -58311.611   -58635.122   -58635.122    312.88767    312.88767    45294.871    45294.871    310.83945    310.83945 
Loop time of 246.581 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.350 ns/day, 68.495 hours/ns, 4.055 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 246.03     | 246.03     | 246.03     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093402   | 0.093402   | 0.093402   |   0.0 |  0.04
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.40573    | 0.40573    | 0.40573    |   0.0 |  0.16
Other   |            | 0.05537    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94437e+06 ave 1.94437e+06 max 1.94437e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944374
Ave neighs/atom = 243.04675
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 = 313.343515369806, Press = 2.84521110174735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58311.611   -58311.611   -58635.122   -58635.122    312.88767    312.88767    45294.871    45294.871    310.83945    310.83945 
   15000   -58310.499   -58310.499   -58632.771   -58632.771     311.6893     311.6893     45287.98     45287.98    1066.2191    1066.2191 
Loop time of 247.608 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.349 ns/day, 68.780 hours/ns, 4.039 timesteps/s
82.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 247.06     | 247.06     | 247.06     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14483    | 0.14483    | 0.14483    |   0.0 |  0.06
Output  | 5.37e-05   | 5.37e-05   | 5.37e-05   |   0.0 |  0.00
Modify  | 0.3452     | 0.3452     | 0.3452     |   0.0 |  0.14
Other   |            | 0.05564    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94620e+06 ave  1.9462e+06 max  1.9462e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1946200
Ave neighs/atom = 243.27500
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 = 313.312845458948, Press = -10.8106996992796
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58310.499   -58310.499   -58632.771   -58632.771     311.6893     311.6893     45287.98     45287.98    1066.2191    1066.2191 
   16000   -58307.497   -58307.497   -58628.726   -58628.726    310.68072    310.68072    45325.104    45325.104   -2211.8164   -2211.8164 
Loop time of 261.972 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.330 ns/day, 72.770 hours/ns, 3.817 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.46     | 261.46     | 261.46     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083821   | 0.083821   | 0.083821   |   0.0 |  0.03
Output  | 5.16e-05   | 5.16e-05   | 5.16e-05   |   0.0 |  0.00
Modify  | 0.39481    | 0.39481    | 0.39481    |   0.0 |  0.15
Other   |            | 0.03557    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94676e+06 ave 1.94676e+06 max 1.94676e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1946758
Ave neighs/atom = 243.34475
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 = 313.146237856097, Press = -0.382476661136207
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58307.497   -58307.497   -58628.726   -58628.726    310.68072    310.68072    45325.104    45325.104   -2211.8164   -2211.8164 
   17000   -58311.397   -58311.397   -58633.832   -58633.832    311.84684    311.84684    45265.231    45265.231    3289.2196    3289.2196 
Loop time of 249.609 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.346 ns/day, 69.336 hours/ns, 4.006 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 249.14     | 249.14     | 249.14     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082314   | 0.082314   | 0.082314   |   0.0 |  0.03
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.32896    | 0.32896    | 0.32896    |   0.0 |  0.13
Other   |            | 0.05503    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94474e+06 ave 1.94474e+06 max 1.94474e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944740
Ave neighs/atom = 243.09250
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 = 313.136474657453, Press = -4.25862060739023
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58311.397   -58311.397   -58633.832   -58633.832    311.84684    311.84684    45265.231    45265.231    3289.2196    3289.2196 
   18000   -58303.805   -58303.805   -58630.737   -58630.737    316.19667    316.19667    45329.486    45329.486   -2722.3067   -2722.3067 
Loop time of 253.098 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.341 ns/day, 70.305 hours/ns, 3.951 timesteps/s
81.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 252.61     | 252.61     | 252.61     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12296    | 0.12296    | 0.12296    |   0.0 |  0.05
Output  | 3.93e-05   | 3.93e-05   | 3.93e-05   |   0.0 |  0.00
Modify  | 0.331      | 0.331      | 0.331      |   0.0 |  0.13
Other   |            | 0.03502    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94816e+06 ave 1.94816e+06 max 1.94816e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1948160
Ave neighs/atom = 243.52000
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 = 313.021973468227, Press = -5.80289967871452
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58303.805   -58303.805   -58630.737   -58630.737    316.19667    316.19667    45329.486    45329.486   -2722.3067   -2722.3067 
   19000   -58310.246   -58310.246   -58637.215   -58637.215    316.23175    316.23175    45291.837    45291.837    436.61623    436.61623 
Loop time of 245.229 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.352 ns/day, 68.119 hours/ns, 4.078 timesteps/s
83.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 244.76     | 244.76     | 244.76     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083675   | 0.083675   | 0.083675   |   0.0 |  0.03
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.34455    | 0.34455    | 0.34455    |   0.0 |  0.14
Other   |            | 0.03565    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94416e+06 ave 1.94416e+06 max 1.94416e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944164
Ave neighs/atom = 243.02050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.021451314998, Press = -1.60257348257885
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58310.246   -58310.246   -58637.215   -58637.215    316.23175    316.23175    45291.837    45291.837    436.61623    436.61623 
   20000   -58303.536   -58303.536   -58628.405   -58628.405    314.20191    314.20191    45304.015    45304.015   -89.154076   -89.154076 
Loop time of 251.285 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.344 ns/day, 69.801 hours/ns, 3.980 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 250.74     | 250.74     | 250.74     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12278    | 0.12278    | 0.12278    |   0.0 |  0.05
Output  | 4.53e-05   | 4.53e-05   | 4.53e-05   |   0.0 |  0.00
Modify  | 0.36998    | 0.36998    | 0.36998    |   0.0 |  0.15
Other   |            | 0.05564    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94558e+06 ave 1.94558e+06 max 1.94558e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945582
Ave neighs/atom = 243.19775
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 = 313.019613066386, Press = -4.51424974042017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58303.536   -58303.536   -58628.405   -58628.405    314.20191    314.20191    45304.015    45304.015   -89.154076   -89.154076 
   21000   -58306.265   -58306.265     -58629.7     -58629.7    312.81472    312.81472     45310.71     45310.71   -794.72541   -794.72541 
Loop time of 258.67 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.334 ns/day, 71.853 hours/ns, 3.866 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.12     | 258.12     | 258.12     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10385    | 0.10385    | 0.10385    |   0.0 |  0.04
Output  | 8.1e-05    | 8.1e-05    | 8.1e-05    |   0.0 |  0.00
Modify  | 0.37514    | 0.37514    | 0.37514    |   0.0 |  0.15
Other   |            | 0.07542    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94580e+06 ave  1.9458e+06 max  1.9458e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945802
Ave neighs/atom = 243.22525
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 = 312.990919796851, Press = -2.01627414362884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58306.265   -58306.265     -58629.7     -58629.7    312.81472    312.81472     45310.71     45310.71   -794.72541   -794.72541 
   22000   -58306.224   -58306.224   -58632.919   -58632.919    315.96734    315.96734    45281.257    45281.257    1848.1826    1848.1826 
Loop time of 233.967 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.369 ns/day, 64.991 hours/ns, 4.274 timesteps/s
87.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 233.5      | 233.5      | 233.5      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083232   | 0.083232   | 0.083232   |   0.0 |  0.04
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.35209    | 0.35209    | 0.35209    |   0.0 |  0.15
Other   |            | 0.03546    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94524e+06 ave 1.94524e+06 max 1.94524e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945236
Ave neighs/atom = 243.15450
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 = 312.95598950087, Press = -2.90408106932065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58306.224   -58306.224   -58632.919   -58632.919    315.96734    315.96734    45281.257    45281.257    1848.1826    1848.1826 
   23000   -58305.984   -58305.984   -58628.878   -58628.878    312.29199    312.29199    45339.322    45339.322   -3630.7355   -3630.7355 
Loop time of 240.075 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.360 ns/day, 66.687 hours/ns, 4.165 timesteps/s
85.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 239.58     | 239.58     | 239.58     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083429   | 0.083429   | 0.083429   |   0.0 |  0.03
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.37323    | 0.37323    | 0.37323    |   0.0 |  0.16
Other   |            | 0.03753    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94757e+06 ave 1.94757e+06 max 1.94757e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947568
Ave neighs/atom = 243.44600
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 = 312.896239384332, Press = -5.03438364591938
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58305.984   -58305.984   -58628.878   -58628.878    312.29199    312.29199    45339.322    45339.322   -3630.7355   -3630.7355 
   24000   -58303.917   -58303.917   -58627.459   -58627.459    312.91781    312.91781    45279.347    45279.347    2311.6425    2311.6425 
Loop time of 232.387 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.372 ns/day, 64.552 hours/ns, 4.303 timesteps/s
87.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 231.9      | 231.9      | 231.9      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.103      | 0.103      | 0.103      |   0.0 |  0.04
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.34695    | 0.34695    | 0.34695    |   0.0 |  0.15
Other   |            | 0.03531    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94300e+06 ave   1.943e+06 max   1.943e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1943004
Ave neighs/atom = 242.87550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.909815816108, Press = 1.69787923712369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58303.917   -58303.917   -58627.459   -58627.459    312.91781    312.91781    45279.347    45279.347    2311.6425    2311.6425 
   25000   -58302.311   -58302.311   -58630.496   -58630.496    317.40841    317.40841    45303.358    45303.358   -66.511576   -66.511576 
Loop time of 232.727 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.371 ns/day, 64.646 hours/ns, 4.297 timesteps/s
88.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 232.28     | 232.28     | 232.28     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082546   | 0.082546   | 0.082546   |   0.0 |  0.04
Output  | 4.23e-05   | 4.23e-05   | 4.23e-05   |   0.0 |  0.00
Modify  | 0.31027    | 0.31027    | 0.31027    |   0.0 |  0.13
Other   |            | 0.05584    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94822e+06 ave 1.94822e+06 max 1.94822e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1948224
Ave neighs/atom = 243.52800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.9146764312, Press = -5.30980801623595
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58302.311   -58302.311   -58630.496   -58630.496    317.40841    317.40841    45303.358    45303.358   -66.511576   -66.511576 
   26000   -58307.753   -58307.753   -58628.368   -58628.368    310.08772    310.08772    45310.023    45310.023   -690.19542   -690.19542 
Loop time of 232.445 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.372 ns/day, 64.568 hours/ns, 4.302 timesteps/s
88.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 231.96     | 231.96     | 231.96     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083687   | 0.083687   | 0.083687   |   0.0 |  0.04
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.36322    | 0.36322    | 0.36322    |   0.0 |  0.16
Other   |            | 0.03555    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94576e+06 ave 1.94576e+06 max 1.94576e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945762
Ave neighs/atom = 243.22025
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 = 312.994183569979, Press = -0.650488549923434
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58307.753   -58307.753   -58628.368   -58628.368    310.08772    310.08772    45310.023    45310.023   -690.19542   -690.19542 
   27000   -58299.843   -58299.843   -58626.159   -58626.159    315.60118    315.60118    45298.587    45298.587    500.96303    500.96303 
Loop time of 239.309 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.361 ns/day, 66.475 hours/ns, 4.179 timesteps/s
85.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 238.8      | 238.8      | 238.8      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12264    | 0.12264    | 0.12264    |   0.0 |  0.05
Output  | 3.8e-05    | 3.8e-05    | 3.8e-05    |   0.0 |  0.00
Modify  | 0.3501     | 0.3501     | 0.3501     |   0.0 |  0.15
Other   |            | 0.03568    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94567e+06 ave 1.94567e+06 max 1.94567e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945674
Ave neighs/atom = 243.20925
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 = 313.024012202689, Press = -2.58436378271309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58299.843   -58299.843   -58626.159   -58626.159    315.60118    315.60118    45298.587    45298.587    500.96303    500.96303 
   28000   -58307.537   -58307.537   -58629.126   -58629.126    311.02915    311.02915    45303.367    45303.367   -104.66918   -104.66918 
Loop time of 215.16 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.402 ns/day, 59.767 hours/ns, 4.648 timesteps/s
94.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 214.71     | 214.71     | 214.71     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081649   | 0.081649   | 0.081649   |   0.0 |  0.04
Output  | 3.93e-05   | 3.93e-05   | 3.93e-05   |   0.0 |  0.00
Modify  | 0.33054    | 0.33054    | 0.33054    |   0.0 |  0.15
Other   |            | 0.03517    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94652e+06 ave 1.94652e+06 max 1.94652e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1946522
Ave neighs/atom = 243.31525
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 = 313.106595053896, Press = -2.22578553991781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58307.537   -58307.537   -58629.126   -58629.126    311.02915    311.02915    45303.367    45303.367   -104.66918   -104.66918 
   29000   -58300.912   -58300.912   -58628.803   -58628.803     317.1241     317.1241     45301.04     45301.04    215.53624    215.53624 
Loop time of 215.725 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.401 ns/day, 59.924 hours/ns, 4.636 timesteps/s
94.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 215.27     | 215.27     | 215.27     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082381   | 0.082381   | 0.082381   |   0.0 |  0.04
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.34168    | 0.34168    | 0.34168    |   0.0 |  0.16
Other   |            | 0.03572    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94599e+06 ave 1.94599e+06 max 1.94599e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945986
Ave neighs/atom = 243.24825
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 = 313.131946781456, Press = -1.52651079285177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58300.912   -58300.912   -58628.803   -58628.803     317.1241     317.1241     45301.04     45301.04    215.53624    215.53624 
   30000   -58310.893   -58310.893   -58631.987   -58631.987    310.55034    310.55034    45299.547    45299.547   -47.557839   -47.557839 
Loop time of 212.949 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.406 ns/day, 59.152 hours/ns, 4.696 timesteps/s
95.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 212.52     | 212.52     | 212.52     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082583   | 0.082583   | 0.082583   |   0.0 |  0.04
Output  | 4.98e-05   | 4.98e-05   | 4.98e-05   |   0.0 |  0.00
Modify  | 0.31252    | 0.31252    | 0.31252    |   0.0 |  0.15
Other   |            | 0.03527    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94600e+06 ave   1.946e+06 max   1.946e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1946004
Ave neighs/atom = 243.25050
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 = 313.149545694847, Press = -3.56231930052535
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -58310.893   -58310.893   -58631.987   -58631.987    310.55034    310.55034    45299.547    45299.547   -47.557839   -47.557839 
   31000   -58313.864   -58313.864   -58632.464   -58632.464    308.13791    308.13791     45309.46     45309.46   -1075.6873   -1075.6873 
Loop time of 217.555 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.397 ns/day, 60.432 hours/ns, 4.597 timesteps/s
94.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 217.1      | 217.1      | 217.1      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.103      | 0.103      | 0.103      |   0.0 |  0.05
Output  | 4.62e-05   | 4.62e-05   | 4.62e-05   |   0.0 |  0.00
Modify  | 0.31255    | 0.31255    | 0.31255    |   0.0 |  0.14
Other   |            | 0.03995    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 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:  1.94616e+06 ave 1.94616e+06 max 1.94616e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1946156
Ave neighs/atom = 243.26950
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
45300.9953771144

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0