# 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 3.521391749382019*${_u_distance}
variable latticeconst_converted equal 3.521391749382019*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139174938202
Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917
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 (35.213917 35.213917 35.213917)
  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 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_ShimKoKim_2013_NiVH__MO_612225165948_000
pair_coeff * * Ni
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9614516893    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9614516893*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9614516893 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17627.791   -17627.791       -17800       -17800       333.15       333.15    43665.961    43665.961      4212.41      4212.41 
    1000   -17443.869   -17443.869   -17624.378   -17624.378    349.20584    349.20584    44225.061    44225.061   -853.81293   -853.81293 
Loop time of 150.145 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.575 ns/day, 41.707 hours/ns, 6.660 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.86     | 149.86     | 149.86     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039669   | 0.039669   | 0.039669   |   0.0 |  0.03
Output  | 6.23e-05   | 6.23e-05   | 6.23e-05   |   0.0 |  0.00
Modify  | 0.20088    | 0.20088    | 0.20088    |   0.0 |  0.13
Other   |            | 0.04484    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
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) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17443.869   -17443.869   -17624.378   -17624.378    349.20584    349.20584    44225.061    44225.061   -853.81293   -853.81293 
    2000   -17454.609   -17454.609    -17623.77    -17623.77    327.25301    327.25301     44222.94     44222.94   -887.66441   -887.66441 
Loop time of 158.268 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.546 ns/day, 43.963 hours/ns, 6.318 timesteps/s
77.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157.98     | 157.98     | 157.98     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041008   | 0.041008   | 0.041008   |   0.0 |  0.03
Output  | 4.19e-05   | 4.19e-05   | 4.19e-05   |   0.0 |  0.00
Modify  | 0.22738    | 0.22738    | 0.22738    |   0.0 |  0.14
Other   |            | 0.01937    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6144.00 ave        6144 max        6144 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:      540854.0 ave      540854 max      540854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540854
Ave neighs/atom = 135.21350
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) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17454.609   -17454.609    -17623.77    -17623.77    327.25301    327.25301     44222.94     44222.94   -887.66441   -887.66441 
    3000   -17453.858   -17453.858   -17622.126   -17622.126    325.52599    325.52599    44191.003    44191.003    523.13224    523.13224 
Loop time of 152.789 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.565 ns/day, 42.441 hours/ns, 6.545 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    | 152.52     | 152.52     | 152.52     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041307   | 0.041307   | 0.041307   |   0.0 |  0.03
Output  | 6.58e-05   | 6.58e-05   | 6.58e-05   |   0.0 |  0.00
Modify  | 0.20732    | 0.20732    | 0.20732    |   0.0 |  0.14
Other   |            | 0.01933    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6115.00 ave        6115 max        6115 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:      540764.0 ave      540764 max      540764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540764
Ave neighs/atom = 135.19100
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) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17453.858   -17453.858   -17622.126   -17622.126    325.52599    325.52599    44191.003    44191.003    523.13224    523.13224 
    4000   -17450.643   -17450.643   -17625.437   -17625.437    338.15071    338.15071    44188.212    44188.212    514.12747    514.12747 
Loop time of 156.513 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.552 ns/day, 43.476 hours/ns, 6.389 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 156.27     | 156.27     | 156.27     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041157   | 0.041157   | 0.041157   |   0.0 |  0.03
Output  | 5.52e-05   | 5.52e-05   | 5.52e-05   |   0.0 |  0.00
Modify  | 0.18357    | 0.18357    | 0.18357    |   0.0 |  0.12
Other   |            | 0.01929    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6097.00 ave        6097 max        6097 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:      541060.0 ave      541060 max      541060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541060
Ave neighs/atom = 135.26500
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) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17450.643   -17450.643   -17625.437   -17625.437    338.15071    338.15071    44188.212    44188.212    514.12747    514.12747 
    5000   -17455.811   -17455.811   -17624.511   -17624.511    326.36331    326.36331    44199.096    44199.096    24.891951    24.891951 
Loop time of 152.898 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.565 ns/day, 42.472 hours/ns, 6.540 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 152.6      | 152.6      | 152.6      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051444   | 0.051444   | 0.051444   |   0.0 |  0.03
Output  | 4.03e-05   | 4.03e-05   | 4.03e-05   |   0.0 |  0.00
Modify  | 0.22369    | 0.22369    | 0.22369    |   0.0 |  0.15
Other   |            | 0.01935    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6176.00 ave        6176 max        6176 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:      540982.0 ave      540982 max      540982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540982
Ave neighs/atom = 135.24550
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 = 330.18692516082, Press = -457.136316456436
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17455.811   -17455.811   -17624.511   -17624.511    326.36331    326.36331    44199.096    44199.096    24.891951    24.891951 
    6000   -17449.586   -17449.586   -17623.112   -17623.112    335.69746    335.69746    44248.817    44248.817   -1803.0247   -1803.0247 
Loop time of 149.092 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.580 ns/day, 41.414 hours/ns, 6.707 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    | 148.82     | 148.82     | 148.82     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040943   | 0.040943   | 0.040943   |   0.0 |  0.03
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.21211    | 0.21211    | 0.21211    |   0.0 |  0.14
Other   |            | 0.0192     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6134.00 ave        6134 max        6134 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:      540800.0 ave      540800 max      540800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540800
Ave neighs/atom = 135.20000
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 = 332.693656187707, Press = -17.2364965923472
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17449.586   -17449.586   -17623.112   -17623.112    335.69746    335.69746    44248.817    44248.817   -1803.0247   -1803.0247 
    7000   -17455.624   -17455.624   -17627.618   -17627.618    332.73397    332.73397     44179.77     44179.77    565.99716    565.99716 
Loop time of 153.265 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.564 ns/day, 42.574 hours/ns, 6.525 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    | 152.97     | 152.97     | 152.97     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041287   | 0.041287   | 0.041287   |   0.0 |  0.03
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.22718    | 0.22718    | 0.22718    |   0.0 |  0.15
Other   |            | 0.02937    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6133.00 ave        6133 max        6133 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:      540782.0 ave      540782 max      540782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540782
Ave neighs/atom = 135.19550
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 = 332.979382379941, Press = 29.8156627475246
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17455.624   -17455.624   -17627.618   -17627.618    332.73397    332.73397     44179.77     44179.77    565.99716    565.99716 
    8000   -17451.898   -17451.898   -17625.065   -17625.065    335.00257    335.00257    44135.688    44135.688    2684.7642    2684.7642 
Loop time of 157.74 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.548 ns/day, 43.817 hours/ns, 6.340 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    | 157.45     | 157.45     | 157.45     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061392   | 0.061392   | 0.061392   |   0.0 |  0.04
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.18797    | 0.18797    | 0.18797    |   0.0 |  0.12
Other   |            | 0.03957    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6149.00 ave        6149 max        6149 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:      540834.0 ave      540834 max      540834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540834
Ave neighs/atom = 135.20850
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 = 332.926839444848, Press = -9.08733096493624
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17451.898   -17451.898   -17625.065   -17625.065    335.00257    335.00257    44135.688    44135.688    2684.7642    2684.7642 
    9000   -17456.684   -17456.684   -17628.358   -17628.358    332.11505    332.11505    44195.006    44195.006   -156.43516   -156.43516 
Loop time of 155.467 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.556 ns/day, 43.185 hours/ns, 6.432 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 155.22     | 155.22     | 155.22     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041746   | 0.041746   | 0.041746   |   0.0 |  0.03
Output  | 2.85e-05   | 2.85e-05   | 2.85e-05   |   0.0 |  0.00
Modify  | 0.18752    | 0.18752    | 0.18752    |   0.0 |  0.12
Other   |            | 0.01931    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6159.00 ave        6159 max        6159 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:      541142.0 ave      541142 max      541142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541142
Ave neighs/atom = 135.28550
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 = 332.605833662916, Press = -14.2747805870489
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17456.684   -17456.684   -17628.358   -17628.358    332.11505    332.11505    44195.006    44195.006   -156.43516   -156.43516 
   10000   -17452.312   -17452.312   -17623.316   -17623.316    330.81866    330.81866    44217.769    44217.769   -676.64567   -676.64567 
Loop time of 151.932 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.569 ns/day, 42.203 hours/ns, 6.582 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.66     | 151.66     | 151.66     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061129   | 0.061129   | 0.061129   |   0.0 |  0.04
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.18836    | 0.18836    | 0.18836    |   0.0 |  0.12
Other   |            | 0.01939    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6117.00 ave        6117 max        6117 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:      540796.0 ave      540796 max      540796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540796
Ave neighs/atom = 135.19900
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 = 332.757072517235, Press = -3.69136310129571
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17452.312   -17452.312   -17623.316   -17623.316    330.81866    330.81866    44217.769    44217.769   -676.64567   -676.64567 
   11000   -17457.389   -17457.389   -17627.562   -17627.562     329.2113     329.2113    44188.626    44188.626    59.220163    59.220163 
Loop time of 153.805 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.562 ns/day, 42.724 hours/ns, 6.502 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.48     | 153.48     | 153.48     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041586   | 0.041586   | 0.041586   |   0.0 |  0.03
Output  | 5.67e-05   | 5.67e-05   | 5.67e-05   |   0.0 |  0.00
Modify  | 0.2489     | 0.2489     | 0.2489     |   0.0 |  0.16
Other   |            | 0.03541    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6160.00 ave        6160 max        6160 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:      540960.0 ave      540960 max      540960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540960
Ave neighs/atom = 135.24000
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 = 333.000114606327, Press = -1.13015758770544
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17457.389   -17457.389   -17627.562   -17627.562     329.2113     329.2113    44188.626    44188.626    59.220163    59.220163 
   12000   -17454.023   -17454.023   -17626.767   -17626.767    334.18495    334.18495     44156.71     44156.71    1604.4536    1604.4536 
Loop time of 153.374 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.563 ns/day, 42.604 hours/ns, 6.520 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    | 153.03     | 153.03     | 153.03     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041622   | 0.041622   | 0.041622   |   0.0 |  0.03
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.26431    | 0.26431    | 0.26431    |   0.0 |  0.17
Other   |            | 0.04056    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6133.00 ave        6133 max        6133 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:      541068.0 ave      541068 max      541068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541068
Ave neighs/atom = 135.26700
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 = 332.948518985152, Press = -2.28746150840971
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17454.023   -17454.023   -17626.767   -17626.767    334.18495    334.18495     44156.71     44156.71    1604.4536    1604.4536 
   13000   -17452.455   -17452.455   -17620.794   -17620.794    325.66177    325.66177    44201.931    44201.931    281.15814    281.15814 
Loop time of 150.938 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.572 ns/day, 41.927 hours/ns, 6.625 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    | 150.68     | 150.68     | 150.68     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041447   | 0.041447   | 0.041447   |   0.0 |  0.03
Output  | 2.9e-05    | 2.9e-05    | 2.9e-05    |   0.0 |  0.00
Modify  | 0.19844    | 0.19844    | 0.19844    |   0.0 |  0.13
Other   |            | 0.01926    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6180.00 ave        6180 max        6180 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:      541162.0 ave      541162 max      541162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541162
Ave neighs/atom = 135.29050
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 = 332.693875001394, Press = -11.5215016428737
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17452.455   -17452.455   -17620.794   -17620.794    325.66177    325.66177    44201.931    44201.931    281.15814    281.15814 
   14000   -17458.594   -17458.594   -17626.778   -17626.778    325.36398    325.36398    44248.167    44248.167   -2250.8049   -2250.8049 
Loop time of 156.196 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.553 ns/day, 43.388 hours/ns, 6.402 timesteps/s
78.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 155.9      | 155.9      | 155.9      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061051   | 0.061051   | 0.061051   |   0.0 |  0.04
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.21265    | 0.21265    | 0.21265    |   0.0 |  0.14
Other   |            | 0.01923    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6140.00 ave        6140 max        6140 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:      540904.0 ave      540904 max      540904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540904
Ave neighs/atom = 135.22600
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 = 332.651273894441, Press = -1.23678820214478
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17458.594   -17458.594   -17626.778   -17626.778    325.36398    325.36398    44248.167    44248.167   -2250.8049   -2250.8049 
   15000   -17451.531   -17451.531   -17623.064   -17623.064    331.84179    331.84179    44186.346    44186.346    781.89352    781.89352 
Loop time of 156.054 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.554 ns/day, 43.348 hours/ns, 6.408 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    | 155.81     | 155.81     | 155.81     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041203   | 0.041203   | 0.041203   |   0.0 |  0.03
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.18835    | 0.18835    | 0.18835    |   0.0 |  0.12
Other   |            | 0.01912    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6101.00 ave        6101 max        6101 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:      540728.0 ave      540728 max      540728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540728
Ave neighs/atom = 135.18200
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 = 332.669913895998, Press = 1.76218200071911
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17451.531   -17451.531   -17623.064   -17623.064    331.84179    331.84179    44186.346    44186.346    781.89352    781.89352 
   16000   -17448.833   -17448.833   -17623.798   -17623.798    338.48134    338.48134    44197.004    44197.004    366.14588    366.14588 
Loop time of 150.337 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.575 ns/day, 41.760 hours/ns, 6.652 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    | 150.05     | 150.05     | 150.05     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061204   | 0.061204   | 0.061204   |   0.0 |  0.04
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.20924    | 0.20924    | 0.20924    |   0.0 |  0.14
Other   |            | 0.01922    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6128.00 ave        6128 max        6128 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:      541040.0 ave      541040 max      541040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541040
Ave neighs/atom = 135.26000
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 = 332.697523004202, Press = -2.51367595501123
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17448.833   -17448.833   -17623.798   -17623.798    338.48134    338.48134    44197.004    44197.004    366.14588    366.14588 
   17000   -17451.371   -17451.371     -17623.6     -17623.6    333.18801    333.18801     44203.56     44203.56   -2.2359333   -2.2359333 
Loop time of 157.293 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.549 ns/day, 43.693 hours/ns, 6.358 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 157        | 157        | 157        |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061524   | 0.061524   | 0.061524   |   0.0 |  0.04
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.21213    | 0.21213    | 0.21213    |   0.0 |  0.13
Other   |            | 0.01952    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6157.00 ave        6157 max        6157 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:      540996.0 ave      540996 max      540996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540996
Ave neighs/atom = 135.24900
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 = 332.634718576194, Press = -1.51009367156727
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17451.371   -17451.371     -17623.6     -17623.6    333.18801    333.18801     44203.56     44203.56   -2.2359333   -2.2359333 
   18000   -17459.899   -17459.899   -17627.105   -17627.105    323.47276    323.47276    44179.506    44179.506    521.80484    521.80484 
Loop time of 156.457 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.552 ns/day, 43.460 hours/ns, 6.392 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 156.13     | 156.13     | 156.13     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080848   | 0.080848   | 0.080848   |   0.0 |  0.05
Output  | 4.05e-05   | 4.05e-05   | 4.05e-05   |   0.0 |  0.00
Modify  | 0.22566    | 0.22566    | 0.22566    |   0.0 |  0.14
Other   |            | 0.0191     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6106.00 ave        6106 max        6106 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:      541058.0 ave      541058 max      541058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541058
Ave neighs/atom = 135.26450
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 = 332.534647292846, Press = -1.94115864578563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17459.899   -17459.899   -17627.105   -17627.105    323.47276    323.47276    44179.506    44179.506    521.80484    521.80484 
   19000   -17454.072   -17454.072   -17623.374   -17623.374     327.5266     327.5266    44197.743    44197.743    131.30498    131.30498 
Loop time of 155.069 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.557 ns/day, 43.075 hours/ns, 6.449 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.74     | 154.74     | 154.74     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061433   | 0.061433   | 0.061433   |   0.0 |  0.04
Output  | 4e-05      | 4e-05      | 4e-05      |   0.0 |  0.00
Modify  | 0.2469     | 0.2469     | 0.2469     |   0.0 |  0.16
Other   |            | 0.01936    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6176.00 ave        6176 max        6176 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:      540992.0 ave      540992 max      540992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540992
Ave neighs/atom = 135.24800
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 = 332.531041032606, Press = -2.03777023532198
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17454.072   -17454.072   -17623.374   -17623.374     327.5266     327.5266    44197.743    44197.743    131.30498    131.30498 
   20000   -17452.669   -17452.669   -17625.247   -17625.247    333.86345    333.86345     44197.33     44197.33     82.31334     82.31334 
Loop time of 154.879 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.558 ns/day, 43.022 hours/ns, 6.457 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 154.57     | 154.57     | 154.57     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041955   | 0.041955   | 0.041955   |   0.0 |  0.03
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.24997    | 0.24997    | 0.24997    |   0.0 |  0.16
Other   |            | 0.01965    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6145.00 ave        6145 max        6145 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:      541016.0 ave      541016 max      541016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541016
Ave neighs/atom = 135.25400
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 = 332.573616018803, Press = -2.22093261552611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17452.669   -17452.669   -17625.247   -17625.247    333.86345    333.86345     44197.33     44197.33     82.31334     82.31334 
   21000   -17452.219   -17452.219   -17625.762   -17625.762    335.73086    335.73086    44220.099    44220.099   -970.17604   -970.17604 
Loop time of 153.637 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.562 ns/day, 42.677 hours/ns, 6.509 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.41     | 153.41     | 153.41     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043808   | 0.043808   | 0.043808   |   0.0 |  0.03
Output  | 5.75e-05   | 5.75e-05   | 5.75e-05   |   0.0 |  0.00
Modify  | 0.1669     | 0.1669     | 0.1669     |   0.0 |  0.11
Other   |            | 0.01926    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6129.00 ave        6129 max        6129 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:      541042.0 ave      541042 max      541042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541042
Ave neighs/atom = 135.26050
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 = 332.672218092131, Press = -2.57986780233938
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17452.219   -17452.219   -17625.762   -17625.762    335.73086    335.73086    44220.099    44220.099   -970.17604   -970.17604 
   22000   -17451.504   -17451.504    -17621.61    -17621.61    329.08236    329.08236    44233.955    44233.955   -1177.6254   -1177.6254 
Loop time of 151.761 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.569 ns/day, 42.156 hours/ns, 6.589 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.4      | 151.4      | 151.4      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11151    | 0.11151    | 0.11151    |   0.0 |  0.07
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.20957    | 0.20957    | 0.20957    |   0.0 |  0.14
Other   |            | 0.03939    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6102.00 ave        6102 max        6102 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:      540858.0 ave      540858 max      540858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540858
Ave neighs/atom = 135.21450
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 = 332.76551030103, Press = 1.138150629526
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17451.504   -17451.504    -17621.61    -17621.61    329.08236    329.08236    44233.955    44233.955   -1177.6254   -1177.6254 
   23000     -17456.8     -17456.8   -17626.629   -17626.629    328.54612    328.54612     44148.86     44148.86    1860.7021    1860.7021 
Loop time of 142.28 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.607 ns/day, 39.522 hours/ns, 7.028 timesteps/s
86.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142        | 142        | 142        |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061061   | 0.061061   | 0.061061   |   0.0 |  0.04
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.1971     | 0.1971     | 0.1971     |   0.0 |  0.14
Other   |            | 0.01932    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6110.00 ave        6110 max        6110 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:      540910.0 ave      540910 max      540910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540910
Ave neighs/atom = 135.22750
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 = 332.86208588052, Press = 0.590467946342307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000     -17456.8     -17456.8   -17626.629   -17626.629    328.54612    328.54612     44148.86     44148.86    1860.7021    1860.7021 
   24000   -17450.344   -17450.344   -17622.765   -17622.765     333.5617     333.5617    44176.562    44176.562    1140.4153    1140.4153 
Loop time of 143.051 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.604 ns/day, 39.736 hours/ns, 6.990 timesteps/s
85.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.78     | 142.78     | 142.78     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061806   | 0.061806   | 0.061806   |   0.0 |  0.04
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.19271    | 0.19271    | 0.19271    |   0.0 |  0.13
Other   |            | 0.01974    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6171.00 ave        6171 max        6171 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:      541194.0 ave      541194 max      541194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541194
Ave neighs/atom = 135.29850
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 = 332.918530393539, Press = -3.64710370201016
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17450.344   -17450.344   -17622.765   -17622.765     333.5617     333.5617    44176.562    44176.562    1140.4153    1140.4153 
   25000   -17447.016   -17447.016   -17624.358   -17624.358    343.07969    343.07969    44244.827    44244.827   -1743.7205   -1743.7205 
Loop time of 140.324 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.616 ns/day, 38.979 hours/ns, 7.126 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.04     | 140.04     | 140.04     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041187   | 0.041187   | 0.041187   |   0.0 |  0.03
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.2268     | 0.2268     | 0.2268     |   0.0 |  0.16
Other   |            | 0.01932    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6111.00 ave        6111 max        6111 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:      541010.0 ave      541010 max      541010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541010
Ave neighs/atom = 135.25250
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 = 332.956222728648, Press = -2.77816404432145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17447.016   -17447.016   -17624.358   -17624.358    343.07969    343.07969    44244.827    44244.827   -1743.7205   -1743.7205 
   26000   -17453.373   -17453.373   -17628.622   -17628.622    339.03084    339.03084    44213.523    44213.523   -953.87681   -953.87681 
Loop time of 140.803 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.614 ns/day, 39.112 hours/ns, 7.102 timesteps/s
87.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.52     | 140.52     | 140.52     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041414   | 0.041414   | 0.041414   |   0.0 |  0.03
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.22349    | 0.22349    | 0.22349    |   0.0 |  0.16
Other   |            | 0.01941    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6106.00 ave        6106 max        6106 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:      540654.0 ave      540654 max      540654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540654
Ave neighs/atom = 135.16350
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 = 333.071250597311, Press = -0.36782434203257
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17453.373   -17453.373   -17628.622   -17628.622    339.03084    339.03084    44213.523    44213.523   -953.87681   -953.87681 
   27000   -17446.103   -17446.103   -17620.718   -17620.718      337.806      337.806    44200.271    44200.271    511.46058    511.46058 
Loop time of 143.504 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.602 ns/day, 39.862 hours/ns, 6.968 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.23     | 143.23     | 143.23     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061653   | 0.061653   | 0.061653   |   0.0 |  0.04
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.19719    | 0.19719    | 0.19719    |   0.0 |  0.14
Other   |            | 0.01942    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6147.00 ave        6147 max        6147 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:      540714.0 ave      540714 max      540714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540714
Ave neighs/atom = 135.17850
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 = 333.135504636863, Press = -0.825448376597668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17446.103   -17446.103   -17620.718   -17620.718      337.806      337.806    44200.271    44200.271    511.46058    511.46058 
   28000   -17452.247   -17452.247    -17626.49    -17626.49    337.08499    337.08499     44200.47     44200.47   -96.025774   -96.025774 
Loop time of 139.157 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.621 ns/day, 38.655 hours/ns, 7.186 timesteps/s
88.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.87     | 138.87     | 138.87     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063737   | 0.063737   | 0.063737   |   0.0 |  0.05
Output  | 4.25e-05   | 4.25e-05   | 4.25e-05   |   0.0 |  0.00
Modify  | 0.2012     | 0.2012     | 0.2012     |   0.0 |  0.14
Other   |            | 0.01936    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6087.00 ave        6087 max        6087 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:      540984.0 ave      540984 max      540984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540984
Ave neighs/atom = 135.24600
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 = 333.15807468022, Press = -1.54126140124887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17452.247   -17452.247    -17626.49    -17626.49    337.08499    337.08499     44200.47     44200.47   -96.025774   -96.025774 
   29000   -17457.721   -17457.721   -17628.337   -17628.337    330.06678    330.06678    44196.301    44196.301   -238.42338   -238.42338 
Loop time of 144.685 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.597 ns/day, 40.190 hours/ns, 6.912 timesteps/s
84.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.42     | 144.42     | 144.42     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041289   | 0.041289   | 0.041289   |   0.0 |  0.03
Output  | 5.85e-05   | 5.85e-05   | 5.85e-05   |   0.0 |  0.00
Modify  | 0.20716    | 0.20716    | 0.20716    |   0.0 |  0.14
Other   |            | 0.01923    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6149.00 ave        6149 max        6149 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:      540854.0 ave      540854 max      540854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540854
Ave neighs/atom = 135.21350
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 = 333.169877469607, Press = -1.29745705187612
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17457.721   -17457.721   -17628.337   -17628.337    330.06678    330.06678    44196.301    44196.301   -238.42338   -238.42338 
   30000   -17450.514   -17450.514   -17623.925   -17623.925    335.47526    335.47526    44202.897    44202.897   -25.648269   -25.648269 
Loop time of 140.095 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.617 ns/day, 38.915 hours/ns, 7.138 timesteps/s
87.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.86     | 139.86     | 139.86     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041007   | 0.041007   | 0.041007   |   0.0 |  0.03
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.1749     | 0.1749     | 0.1749     |   0.0 |  0.12
Other   |            | 0.01928    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6081.00 ave        6081 max        6081 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:      540810.0 ave      540810 max      540810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540810
Ave neighs/atom = 135.20250
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 = 333.113723336983, Press = -1.59928557795442
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17450.514   -17450.514   -17623.925   -17623.925    335.47526    335.47526    44202.897    44202.897   -25.648269   -25.648269 
   31000   -17454.018   -17454.018   -17626.535   -17626.535    333.74743    333.74743    44205.357    44205.357   -430.83334   -430.83334 
Loop time of 144.107 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.600 ns/day, 40.030 hours/ns, 6.939 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.86     | 143.86     | 143.86     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040939   | 0.040939   | 0.040939   |   0.0 |  0.03
Output  | 4.93e-05   | 4.93e-05   | 4.93e-05   |   0.0 |  0.00
Modify  | 0.1859     | 0.1859     | 0.1859     |   0.0 |  0.13
Other   |            | 0.01929    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6141.00 ave        6141 max        6141 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:      540900.0 ave      540900 max      540900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540900
Ave neighs/atom = 135.22500
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 = 333.076583187146, Press = -0.935759516465745
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17454.018   -17454.018   -17626.535   -17626.535    333.74743    333.74743    44205.357    44205.357   -430.83334   -430.83334 
   32000   -17447.256   -17447.256   -17623.099   -17623.099    340.18143    340.18143    44203.575    44203.575     144.9041     144.9041 
Loop time of 143.719 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.601 ns/day, 39.922 hours/ns, 6.958 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.42     | 143.42     | 143.42     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054501   | 0.054501   | 0.054501   |   0.0 |  0.04
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.2081     | 0.2081     | 0.2081     |   0.0 |  0.14
Other   |            | 0.04093    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6097.00 ave        6097 max        6097 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:      540858.0 ave      540858 max      540858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540858
Ave neighs/atom = 135.21450
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 = 333.150919337537, Press = -0.447740880404911
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17447.256   -17447.256   -17623.099   -17623.099    340.18143    340.18143    44203.575    44203.575     144.9041     144.9041 
   33000   -17454.747   -17454.747   -17626.564   -17626.564    332.39167    332.39167    44153.533    44153.533      1707.28      1707.28 
Loop time of 140.405 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.615 ns/day, 39.001 hours/ns, 7.122 timesteps/s
87.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.1      | 140.1      | 140.1      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041637   | 0.041637   | 0.041637   |   0.0 |  0.03
Output  | 3.49e-05   | 3.49e-05   | 3.49e-05   |   0.0 |  0.00
Modify  | 0.24655    | 0.24655    | 0.24655    |   0.0 |  0.18
Other   |            | 0.0193     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6166.00 ave        6166 max        6166 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:      540998.0 ave      540998 max      540998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540998
Ave neighs/atom = 135.24950
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 = 333.155066794224, Press = -1.46248680717331
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17454.747   -17454.747   -17626.564   -17626.564    332.39167    332.39167    44153.533    44153.533      1707.28      1707.28 
   34000   -17453.219   -17453.219    -17622.52    -17622.52    327.52401    327.52401    44214.158    44214.158   -390.08138   -390.08138 
Loop time of 138.88 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.622 ns/day, 38.578 hours/ns, 7.200 timesteps/s
88.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.61     | 138.61     | 138.61     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060164   | 0.060164   | 0.060164   |   0.0 |  0.04
Output  | 2.95e-05   | 2.95e-05   | 2.95e-05   |   0.0 |  0.00
Modify  | 0.1869     | 0.1869     | 0.1869     |   0.0 |  0.13
Other   |            | 0.01928    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6040.00 ave        6040 max        6040 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:      541066.0 ave      541066 max      541066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541066
Ave neighs/atom = 135.26650
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 = 333.174419915295, Press = -3.63440296117998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17453.219   -17453.219    -17622.52    -17622.52    327.52401    327.52401    44214.158    44214.158   -390.08138   -390.08138 
   35000   -17453.996   -17453.996   -17624.956   -17624.956    330.73356    330.73356    44244.706    44244.706    -1924.715    -1924.715 
Loop time of 137.928 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.626 ns/day, 38.313 hours/ns, 7.250 timesteps/s
88.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.69     | 137.69     | 137.69     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041026   | 0.041026   | 0.041026   |   0.0 |  0.03
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.18232    | 0.18232    | 0.18232    |   0.0 |  0.13
Other   |            | 0.01897    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6167.00 ave        6167 max        6167 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:      540792.0 ave      540792 max      540792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540792
Ave neighs/atom = 135.19800
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 = 333.183409501405, Press = -0.672477593694078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17453.996   -17453.996   -17624.956   -17624.956    330.73356    330.73356    44244.706    44244.706    -1924.715    -1924.715 
   36000   -17452.293   -17452.293   -17625.951   -17625.951    335.95382    335.95382    44189.739    44189.739     240.4202     240.4202 
Loop time of 144.784 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.597 ns/day, 40.218 hours/ns, 6.907 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    | 144.52     | 144.52     | 144.52     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06042    | 0.06042    | 0.06042    |   0.0 |  0.04
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.18788    | 0.18788    | 0.18788    |   0.0 |  0.13
Other   |            | 0.01929    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6049.00 ave        6049 max        6049 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:      540686.0 ave      540686 max      540686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540686
Ave neighs/atom = 135.17150
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
44198.8504963771

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0