# 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 3.976400005817414*${_u_distance}
variable latticeconst_converted equal 3.976400005817414*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.97640000581741
Lattice spacing in x,y,z = 3.9764000 3.9764000 3.9764000
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 (39.764000 39.764000 39.764000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

kim_interactions Pt
#=== BEGIN kim_interactions ==================================
pair_style kim EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_000
pair_coeff * * Pt
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 62873.8706516944    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 62873.8706516944/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 62873.8706516944/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 62873.8706516944/(1*1*${_u_distance})
variable      V0_metal equal 62873.8706516944/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 62873.8706516944*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 62873.8706516944 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 8.65
  ghost atom cutoff = 8.65
  binsize = 4.325, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.65
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -21881.481   -21881.481   -22022.675   -22022.675       273.15       273.15    62873.871    62873.871    2398.6356    2398.6356 
    1000   -21727.495   -21727.495   -21869.477   -21869.477     274.6751     274.6751     63422.77     63422.77    2125.5384    2125.5384 
Loop time of 28.144 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.070 ns/day, 7.818 hours/ns, 35.532 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.789     | 27.789     | 27.789     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07864    | 0.07864    | 0.07864    |   0.0 |  0.28
Output  | 4.58e-05   | 4.58e-05   | 4.58e-05   |   0.0 |  0.00
Modify  | 0.24498    | 0.24498    | 0.24498    |   0.0 |  0.87
Other   |            | 0.03155    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      704000.0 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -21727.495   -21727.495   -21869.477   -21869.477     274.6751     274.6751     63422.77     63422.77    2125.5384    2125.5384 
    2000   -21735.912   -21735.912   -21881.805   -21881.805    282.23847    282.23847    63418.027    63418.027    857.66034    857.66034 
Loop time of 22.2019 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.892 ns/day, 6.167 hours/ns, 45.041 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.822     | 21.822     | 21.822     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053069   | 0.053069   | 0.053069   |   0.0 |  0.24
Output  | 4.78e-05   | 4.78e-05   | 4.78e-05   |   0.0 |  0.00
Modify  | 0.30632    | 0.30632    | 0.30632    |   0.0 |  1.38
Other   |            | 0.02052    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      697398.0 ave      697398 max      697398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697398
Ave neighs/atom = 174.34950
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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -21735.912   -21735.912   -21881.805   -21881.805    282.23847    282.23847    63418.027    63418.027    857.66034    857.66034 
    3000   -21738.091   -21738.091   -21879.585   -21879.585    273.73033    273.73033     63417.03     63417.03    981.81743    981.81743 
Loop time of 22.2905 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.876 ns/day, 6.192 hours/ns, 44.862 timesteps/s
78.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.011     | 22.011     | 22.011     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052842   | 0.052842   | 0.052842   |   0.0 |  0.24
Output  | 4.78e-05   | 4.78e-05   | 4.78e-05   |   0.0 |  0.00
Modify  | 0.2064     | 0.2064     | 0.2064     |   0.0 |  0.93
Other   |            | 0.02051    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      698986.0 ave      698986 max      698986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698986
Ave neighs/atom = 174.74650
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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -21738.091   -21738.091   -21879.585   -21879.585    273.73033    273.73033     63417.03     63417.03    981.81743    981.81743 
    4000   -21731.773   -21731.773   -21878.133   -21878.133    283.14349    283.14349    63470.634    63470.634   -629.70689   -629.70689 
Loop time of 21.4296 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.032 ns/day, 5.953 hours/ns, 46.664 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.135     | 21.135     | 21.135     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054472   | 0.054472   | 0.054472   |   0.0 |  0.25
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.21862    | 0.21862    | 0.21862    |   0.0 |  1.02
Other   |            | 0.02129    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      698194.0 ave      698194 max      698194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698194
Ave neighs/atom = 174.54850
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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -21731.773   -21731.773   -21878.133   -21878.133    283.14349    283.14349    63470.634    63470.634   -629.70689   -629.70689 
    5000   -21742.489   -21742.489   -21879.475   -21879.475    265.00996    265.00996    63466.706    63466.706    -832.3689    -832.3689 
Loop time of 21.7677 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.969 ns/day, 6.047 hours/ns, 45.940 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    | 21.422     | 21.422     | 21.422     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094767   | 0.094767   | 0.094767   |   0.0 |  0.44
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.22977    | 0.22977    | 0.22977    |   0.0 |  1.06
Other   |            | 0.02119    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      698478.0 ave      698478 max      698478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698478
Ave neighs/atom = 174.61950
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 = 270.475857071911, Press = 225.68000535403
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -21742.489   -21742.489   -21879.475   -21879.475    265.00996    265.00996    63466.706    63466.706    -832.3689    -832.3689 
    6000     -21733.4     -21733.4   -21876.141   -21876.141    276.14183    276.14183    63484.376    63484.376   -896.30948   -896.30948 
Loop time of 22.0592 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.917 ns/day, 6.128 hours/ns, 45.333 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.707     | 21.707     | 21.707     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054691   | 0.054691   | 0.054691   |   0.0 |  0.25
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.27607    | 0.27607    | 0.27607    |   0.0 |  1.25
Other   |            | 0.02116    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      698074.0 ave      698074 max      698074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698074
Ave neighs/atom = 174.51850
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 = 272.320569340653, Press = -12.5436902436425
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000     -21733.4     -21733.4   -21876.141   -21876.141    276.14183    276.14183    63484.376    63484.376   -896.30948   -896.30948 
    7000   -21739.325   -21739.325   -21877.453   -21877.453    267.21647    267.21647    63490.498    63490.498   -1357.6829   -1357.6829 
Loop time of 21.2508 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.066 ns/day, 5.903 hours/ns, 47.057 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.871     | 20.871     | 20.871     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074828   | 0.074828   | 0.074828   |   0.0 |  0.35
Output  | 2.72e-05   | 2.72e-05   | 2.72e-05   |   0.0 |  0.00
Modify  | 0.28404    | 0.28404    | 0.28404    |   0.0 |  1.34
Other   |            | 0.02108    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      698172.0 ave      698172 max      698172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698172
Ave neighs/atom = 174.54300
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 = 273.136578466279, Press = 8.35866726296354
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -21739.325   -21739.325   -21877.453   -21877.453    267.21647    267.21647    63490.498    63490.498   -1357.6829   -1357.6829 
    8000   -21734.556   -21734.556   -21875.574   -21875.574    272.80922    272.80922    63450.811    63450.811    364.81019    364.81019 
Loop time of 22.8739 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.777 ns/day, 6.354 hours/ns, 43.718 timesteps/s
81.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.497     | 22.497     | 22.497     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076073   | 0.076073   | 0.076073   |   0.0 |  0.33
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.27921    | 0.27921    | 0.27921    |   0.0 |  1.22
Other   |            | 0.02195    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      698244.0 ave      698244 max      698244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698244
Ave neighs/atom = 174.56100
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 = 273.131032961569, Press = 8.64128356256927
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -21734.556   -21734.556   -21875.574   -21875.574    272.80922    272.80922    63450.811    63450.811    364.81019    364.81019 
    9000   -21735.538   -21735.538   -21876.579   -21876.579    272.85238    272.85238    63471.921    63471.921   -539.31949   -539.31949 
Loop time of 21.0942 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.096 ns/day, 5.859 hours/ns, 47.406 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    | 20.835     | 20.835     | 20.835     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056359   | 0.056359   | 0.056359   |   0.0 |  0.27
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.18041    | 0.18041    | 0.18041    |   0.0 |  0.86
Other   |            | 0.02272    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      698096.0 ave      698096 max      698096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698096
Ave neighs/atom = 174.52400
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 = 273.709986874086, Press = -1.63941285133742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -21735.538   -21735.538   -21876.579   -21876.579    272.85238    272.85238    63471.921    63471.921   -539.31949   -539.31949 
   10000   -21733.327   -21733.327   -21877.375   -21877.375    278.67042    278.67042    63417.955    63417.955    1338.5271    1338.5271 
Loop time of 21.5784 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.004 ns/day, 5.994 hours/ns, 46.343 timesteps/s
83.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.27      | 21.27      | 21.27      |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05436    | 0.05436    | 0.05436    |   0.0 |  0.25
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.23259    | 0.23259    | 0.23259    |   0.0 |  1.08
Other   |            | 0.02096    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      698122.0 ave      698122 max      698122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698122
Ave neighs/atom = 174.53050
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 = 273.702725693585, Press = 3.86296604513742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -21733.327   -21733.327   -21877.375   -21877.375    278.67042    278.67042    63417.955    63417.955    1338.5271    1338.5271 
   11000   -21738.939   -21738.939   -21878.529   -21878.529     270.0471     270.0471    63436.612    63436.612    530.28359    530.28359 
Loop time of 21.11 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.093 ns/day, 5.864 hours/ns, 47.371 timesteps/s
83.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.825     | 20.825     | 20.825     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053012   | 0.053012   | 0.053012   |   0.0 |  0.25
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.21136    | 0.21136    | 0.21136    |   0.0 |  1.00
Other   |            | 0.02063    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      698264.0 ave      698264 max      698264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698264
Ave neighs/atom = 174.56600
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 = 273.802597655666, Press = 5.39507953508337
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -21738.939   -21738.939   -21878.529   -21878.529     270.0471     270.0471    63436.612    63436.612    530.28359    530.28359 
   12000   -21734.773   -21734.773    -21878.03    -21878.03    277.14143    277.14143    63408.402    63408.402    1650.9161    1650.9161 
Loop time of 22.0734 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.914 ns/day, 6.132 hours/ns, 45.303 timesteps/s
80.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.762     | 21.762     | 21.762     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053743   | 0.053743   | 0.053743   |   0.0 |  0.24
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.23636    | 0.23636    | 0.23636    |   0.0 |  1.07
Other   |            | 0.02087    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      698820.0 ave      698820 max      698820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698820
Ave neighs/atom = 174.70500
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 = 273.690163118688, Press = -0.702640324400797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -21734.773   -21734.773    -21878.03    -21878.03    277.14143    277.14143    63408.402    63408.402    1650.9161    1650.9161 
   13000   -21736.386   -21736.386   -21879.683   -21879.683    277.21653    277.21653    63441.718    63441.718    173.81507    173.81507 
Loop time of 21.693 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.983 ns/day, 6.026 hours/ns, 46.098 timesteps/s
82.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.445     | 21.445     | 21.445     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053915   | 0.053915   | 0.053915   |   0.0 |  0.25
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.17327    | 0.17327    | 0.17327    |   0.0 |  0.80
Other   |            | 0.02101    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      698784.0 ave      698784 max      698784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698784
Ave neighs/atom = 174.69600
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 = 273.469940614435, Press = -4.64743208058288
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -21736.386   -21736.386   -21879.683   -21879.683    277.21653    277.21653    63441.718    63441.718    173.81507    173.81507 
   14000   -21736.488   -21736.488   -21877.025   -21877.025    271.87972    271.87972    63479.872    63479.872   -893.78196   -893.78196 
Loop time of 21.4997 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.019 ns/day, 5.972 hours/ns, 46.512 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.189     | 21.189     | 21.189     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052397   | 0.052397   | 0.052397   |   0.0 |  0.24
Output  | 2.81e-05   | 2.81e-05   | 2.81e-05   |   0.0 |  0.00
Modify  | 0.23815    | 0.23815    | 0.23815    |   0.0 |  1.11
Other   |            | 0.02034    |            |       |  0.09

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      698514.0 ave      698514 max      698514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698514
Ave neighs/atom = 174.62850
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 = 273.330565718962, Press = 3.11360081283177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -21736.488   -21736.488   -21877.025   -21877.025    271.87972    271.87972    63479.872    63479.872   -893.78196   -893.78196 
   15000   -21734.892   -21734.892     -21875.7     -21875.7    272.40231    272.40231    63496.195    63496.195   -1313.9542   -1313.9542 
Loop time of 19.3859 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.457 ns/day, 5.385 hours/ns, 51.584 timesteps/s
98.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.129     | 19.129     | 19.129     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057267   | 0.057267   | 0.057267   |   0.0 |  0.30
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.17776    | 0.17776    | 0.17776    |   0.0 |  0.92
Other   |            | 0.02173    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      697756.0 ave      697756 max      697756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697756
Ave neighs/atom = 174.43900
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 = 273.406520248498, Press = 1.4508178169357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -21734.892   -21734.892     -21875.7     -21875.7    272.40231    272.40231    63496.195    63496.195   -1313.9542   -1313.9542 
   16000    -21737.76    -21737.76   -21880.571   -21880.571    276.27787    276.27787    63431.484    63431.484    481.88114    481.88114 
Loop time of 17.6863 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.885 ns/day, 4.913 hours/ns, 56.541 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.441     | 17.441     | 17.441     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05335    | 0.05335    | 0.05335    |   0.0 |  0.30
Output  | 2.77e-05   | 2.77e-05   | 2.77e-05   |   0.0 |  0.00
Modify  | 0.17162    | 0.17162    | 0.17162    |   0.0 |  0.97
Other   |            | 0.0206     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      697934.0 ave      697934 max      697934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697934
Ave neighs/atom = 174.48350
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 = 273.478988732117, Press = -0.89574682418934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -21737.76    -21737.76   -21880.571   -21880.571    276.27787    276.27787    63431.484    63431.484    481.88114    481.88114 
   17000   -21738.953   -21738.953   -21878.908   -21878.908    270.75239    270.75239    63454.147    63454.147   -238.51202   -238.51202 
Loop time of 16.7815 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.149 ns/day, 4.662 hours/ns, 59.590 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.546     | 16.546     | 16.546     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051068   | 0.051068   | 0.051068   |   0.0 |  0.30
Output  | 2.77e-05   | 2.77e-05   | 2.77e-05   |   0.0 |  0.00
Modify  | 0.16498    | 0.16498    | 0.16498    |   0.0 |  0.98
Other   |            | 0.01946    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      698318.0 ave      698318 max      698318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698318
Ave neighs/atom = 174.57950
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 = 273.515484369524, Press = 0.227912413606367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -21738.953   -21738.953   -21878.908   -21878.908    270.75239    270.75239    63454.147    63454.147   -238.51202   -238.51202 
   18000   -21736.272   -21736.272   -21879.366   -21879.366    276.82398    276.82398    63466.585    63466.585   -706.79349   -706.79349 
Loop time of 17.0721 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.061 ns/day, 4.742 hours/ns, 58.575 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.834     | 16.834     | 16.834     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051612   | 0.051612   | 0.051612   |   0.0 |  0.30
Output  | 5.62e-05   | 5.62e-05   | 5.62e-05   |   0.0 |  0.00
Modify  | 0.16695    | 0.16695    | 0.16695    |   0.0 |  0.98
Other   |            | 0.01981    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      698292.0 ave      698292 max      698292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698292
Ave neighs/atom = 174.57300
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 = 273.501778258335, Press = 2.79342470209853
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -21736.272   -21736.272   -21879.366   -21879.366    276.82398    276.82398    63466.585    63466.585   -706.79349   -706.79349 
   19000   -21737.878   -21737.878   -21880.542   -21880.542    275.99359    275.99359     63438.44     63438.44    219.98422    219.98422 
Loop time of 16.6226 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.198 ns/day, 4.617 hours/ns, 60.159 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.39      | 16.39      | 16.39      |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05053    | 0.05053    | 0.05053    |   0.0 |  0.30
Output  | 2.72e-05   | 2.72e-05   | 2.72e-05   |   0.0 |  0.00
Modify  | 0.16294    | 0.16294    | 0.16294    |   0.0 |  0.98
Other   |            | 0.01922    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      697822.0 ave      697822 max      697822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697822
Ave neighs/atom = 174.45550
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 = 273.505559410581, Press = 0.301507141339469
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -21737.878   -21737.878   -21880.542   -21880.542    275.99359    275.99359     63438.44     63438.44    219.98422    219.98422 
   20000   -21735.289   -21735.289   -21876.595   -21876.595    273.36511    273.36511    63457.607    63457.607   -20.199516   -20.199516 
Loop time of 16.4264 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.260 ns/day, 4.563 hours/ns, 60.877 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.195     | 16.195     | 16.195     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050198   | 0.050198   | 0.050198   |   0.0 |  0.31
Output  | 2.76e-05   | 2.76e-05   | 2.76e-05   |   0.0 |  0.00
Modify  | 0.16187    | 0.16187    | 0.16187    |   0.0 |  0.99
Other   |            | 0.01921    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      698512.0 ave      698512 max      698512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698512
Ave neighs/atom = 174.62800
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 = 273.454429376568, Press = 0.0354448415575409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -21735.289   -21735.289   -21876.595   -21876.595    273.36511    273.36511    63457.607    63457.607   -20.199516   -20.199516 
   21000    -21740.53    -21740.53   -21879.478   -21879.478    268.80348    268.80348    63493.147    63493.147   -1724.4491   -1724.4491 
Loop time of 16.7149 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.169 ns/day, 4.643 hours/ns, 59.827 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.481     | 16.481     | 16.481     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050576   | 0.050576   | 0.050576   |   0.0 |  0.30
Output  | 6.71e-05   | 6.71e-05   | 6.71e-05   |   0.0 |  0.00
Modify  | 0.1636     | 0.1636     | 0.1636     |   0.0 |  0.98
Other   |            | 0.01948    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      698176.0 ave      698176 max      698176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698176
Ave neighs/atom = 174.54400
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 = 273.425225041105, Press = -0.179653733623813
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -21740.53    -21740.53   -21879.478   -21879.478    268.80348    268.80348    63493.147    63493.147   -1724.4491   -1724.4491 
   22000   -21738.102   -21738.102   -21879.359   -21879.359    273.27176    273.27176    63429.986    63429.986    637.37407    637.37407 
Loop time of 19.5485 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.420 ns/day, 5.430 hours/ns, 51.155 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.28      | 19.28      | 19.28      |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062273   | 0.062273   | 0.062273   |   0.0 |  0.32
Output  | 3.47e-05   | 3.47e-05   | 3.47e-05   |   0.0 |  0.00
Modify  | 0.1832     | 0.1832     | 0.1832     |   0.0 |  0.94
Other   |            | 0.02305    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      698166.0 ave      698166 max      698166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698166
Ave neighs/atom = 174.54150
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 = 273.355969789518, Press = 1.05047585786008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -21738.102   -21738.102   -21879.359   -21879.359    273.27176    273.27176    63429.986    63429.986    637.37407    637.37407 
   23000   -21737.898   -21737.898   -21877.046   -21877.046    269.19141    269.19141    63556.754    63556.754   -3734.6193   -3734.6193 
Loop time of 17.3254 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.987 ns/day, 4.813 hours/ns, 57.719 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.082     | 17.082     | 17.082     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053285   | 0.053285   | 0.053285   |   0.0 |  0.31
Output  | 2.73e-05   | 2.73e-05   | 2.73e-05   |   0.0 |  0.00
Modify  | 0.16878    | 0.16878    | 0.16878    |   0.0 |  0.97
Other   |            | 0.0215     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      698438.0 ave      698438 max      698438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698438
Ave neighs/atom = 174.60950
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 = 273.300153671319, Press = 1.09457421897517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -21737.898   -21737.898   -21877.046   -21877.046    269.19141    269.19141    63556.754    63556.754   -3734.6193   -3734.6193 
   24000   -21734.217   -21734.217   -21875.615   -21875.615    273.54343    273.54343    63461.885    63461.885   -44.949065   -44.949065 
Loop time of 15.7972 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.469 ns/day, 4.388 hours/ns, 63.302 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.572     | 15.572     | 15.572     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049348   | 0.049348   | 0.049348   |   0.0 |  0.31
Output  | 2.76e-05   | 2.76e-05   | 2.76e-05   |   0.0 |  0.00
Modify  | 0.15722    | 0.15722    | 0.15722    |   0.0 |  1.00
Other   |            | 0.01857    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      697122.0 ave      697122 max      697122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697122
Ave neighs/atom = 174.28050
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 = 273.234473680719, Press = 2.36523320038317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -21734.217   -21734.217   -21875.615   -21875.615    273.54343    273.54343    63461.885    63461.885   -44.949065   -44.949065 
   25000   -21739.438   -21739.438   -21879.697   -21879.697    271.34036    271.34036    63433.145    63433.145    467.36301    467.36301 
Loop time of 15.7554 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.484 ns/day, 4.377 hours/ns, 63.470 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.53      | 15.53      | 15.53      |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048934   | 0.048934   | 0.048934   |   0.0 |  0.31
Output  | 2.74e-05   | 2.74e-05   | 2.74e-05   |   0.0 |  0.00
Modify  | 0.15773    | 0.15773    | 0.15773    |   0.0 |  1.00
Other   |            | 0.0189     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      697922.0 ave      697922 max      697922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 697922
Ave neighs/atom = 174.48050
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 = 273.254646560618, Press = 1.33029367892635
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -21739.438   -21739.438   -21879.697   -21879.697    271.34036    271.34036    63433.145    63433.145    467.36301    467.36301 
   26000   -21734.964   -21734.964   -21879.084   -21879.084    278.81123    278.81123    63414.056    63414.056    1337.1733    1337.1733 
Loop time of 17.8586 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.838 ns/day, 4.961 hours/ns, 55.995 timesteps/s
94.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.615     | 17.615     | 17.615     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05178    | 0.05178    | 0.05178    |   0.0 |  0.29
Output  | 2.77e-05   | 2.77e-05   | 2.77e-05   |   0.0 |  0.00
Modify  | 0.17208    | 0.17208    | 0.17208    |   0.0 |  0.96
Other   |            | 0.02003    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      698172.0 ave      698172 max      698172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698172
Ave neighs/atom = 174.54300
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 = 273.265086679532, Press = 2.06184391354695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -21734.964   -21734.964   -21879.084   -21879.084    278.81123    278.81123    63414.056    63414.056    1337.1733    1337.1733 
   27000   -21739.279   -21739.279   -21879.161   -21879.161    270.61264    270.61264    63472.837    63472.837   -923.69303   -923.69303 
Loop time of 15.1607 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.699 ns/day, 4.211 hours/ns, 65.960 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.944     | 14.944     | 14.944     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046771   | 0.046771   | 0.046771   |   0.0 |  0.31
Output  | 3.49e-05   | 3.49e-05   | 3.49e-05   |   0.0 |  0.00
Modify  | 0.15222    | 0.15222    | 0.15222    |   0.0 |  1.00
Other   |            | 0.01795    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      698238.0 ave      698238 max      698238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698238
Ave neighs/atom = 174.55950
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 = 273.24281431055, Press = 0.61245104366968
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -21739.279   -21739.279   -21879.161   -21879.161    270.61264    270.61264    63472.837    63472.837   -923.69303   -923.69303 
   28000   -21736.416   -21736.416   -21877.747   -21877.747    273.41515    273.41515    63439.677    63439.677    484.45594    484.45594 
Loop time of 15.7014 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.503 ns/day, 4.362 hours/ns, 63.689 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.478     | 15.478     | 15.478     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048509   | 0.048509   | 0.048509   |   0.0 |  0.31
Output  | 3.4e-05    | 3.4e-05    | 3.4e-05    |   0.0 |  0.00
Modify  | 0.15643    | 0.15643    | 0.15643    |   0.0 |  1.00
Other   |            | 0.01844    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      698202.0 ave      698202 max      698202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698202
Ave neighs/atom = 174.55050
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 = 273.202178594812, Press = 0.522709969792316
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -21736.416   -21736.416   -21877.747   -21877.747    273.41515    273.41515    63439.677    63439.677    484.45594    484.45594 
   29000   -21738.503   -21738.503   -21877.641   -21877.641    269.17293    269.17293    63464.503    63464.503   -385.48761   -385.48761 
Loop time of 14.3319 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.029 ns/day, 3.981 hours/ns, 69.774 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.127     | 14.127     | 14.127     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044069   | 0.044069   | 0.044069   |   0.0 |  0.31
Output  | 3.21e-05   | 3.21e-05   | 3.21e-05   |   0.0 |  0.00
Modify  | 0.14425    | 0.14425    | 0.14425    |   0.0 |  1.01
Other   |            | 0.01661    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      698132.0 ave      698132 max      698132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698132
Ave neighs/atom = 174.53300
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 = 273.194144665804, Press = 1.58677728277437
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -21738.503   -21738.503   -21877.641   -21877.641    269.17293    269.17293    63464.503    63464.503   -385.48761   -385.48761 
   30000    -21733.82    -21733.82   -21875.651   -21875.651    274.38143    274.38143     63459.88     63459.88    33.475353    33.475353 
Loop time of 14.4917 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.962 ns/day, 4.025 hours/ns, 69.005 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.284     | 14.284     | 14.284     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044726   | 0.044726   | 0.044726   |   0.0 |  0.31
Output  | 2.73e-05   | 2.73e-05   | 2.73e-05   |   0.0 |  0.00
Modify  | 0.14562    | 0.14562    | 0.14562    |   0.0 |  1.00
Other   |            | 0.01691    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      698402.0 ave      698402 max      698402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 698402
Ave neighs/atom = 174.60050
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
63448.6368944168

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0