# 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 3.653344042599202*${_u_distance}
variable latticeconst_converted equal 3.653344042599202*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.6533440425992
Lattice spacing in x,y,z = 3.65334 3.65334 3.65334
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.5334 36.5334 36.5334)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00107598 secs

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Cu__MO_673777079812_004
pair_coeff * * Cu 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 48760.9005096776    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48760.9005096776/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48760.9005096776/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48760.9005096776/(1*1*${_u_distance})
variable      V0_metal equal 48760.9005096776/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48760.9005096776*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48760.9005096776 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 = 8.76342
  ghost atom cutoff = 8.76342
  binsize = 4.38171, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.76342
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12924.547   -12924.547   -13096.756   -13096.756       333.15       333.15    48760.901    48760.901     3772.282     3772.282 
    1000   -12738.865   -12738.865    -12918.15    -12918.15    346.83848    346.83848    49069.336    49069.336    822.84626    822.84626 
Loop time of 27.2094 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.175 ns/day, 7.558 hours/ns, 36.752 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.705     | 26.705     | 26.705     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073932   | 0.073932   | 0.073932   |   0.0 |  0.27
Output  | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 |   0.0 |  0.00
Modify  | 0.40356    | 0.40356    | 0.40356    |   0.0 |  1.48
Other   |            | 0.02717    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  896000 ave 896000 max 896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224
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) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12738.865   -12738.865    -12918.15    -12918.15    346.83848    346.83848    49069.336    49069.336    822.84626    822.84626 
    2000   -12752.423   -12752.423   -12918.548   -12918.548    321.37961    321.37961    49147.711    49147.711   -1511.2197   -1511.2197 
Loop time of 30.9373 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.793 ns/day, 8.594 hours/ns, 32.323 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.513     | 30.513     | 30.513     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092969   | 0.092969   | 0.092969   |   0.0 |  0.30
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.29615    | 0.29615    | 0.29615    |   0.0 |  0.96
Other   |            | 0.03507    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894268 ave 894268 max 894268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894268
Ave neighs/atom = 223.567
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) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12752.423   -12752.423   -12918.548   -12918.548    321.37961    321.37961    49147.711    49147.711   -1511.2197   -1511.2197 
    3000   -12749.849   -12749.849   -12921.282   -12921.282    331.64847    331.64847    49122.075    49122.075   -833.04115   -833.04115 
Loop time of 26.3148 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.283 ns/day, 7.310 hours/ns, 38.001 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.859     | 25.859     | 25.859     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11238    | 0.11238    | 0.11238    |   0.0 |  0.43
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.29612    | 0.29612    | 0.29612    |   0.0 |  1.13
Other   |            | 0.04748    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893672 ave 893672 max 893672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893672
Ave neighs/atom = 223.418
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12749.849   -12749.849   -12921.282   -12921.282    331.64847    331.64847    49122.075    49122.075   -833.04115   -833.04115 
    4000   -12747.639   -12747.639   -12920.353   -12920.353    334.12638    334.12638    49044.724    49044.724    874.44403    874.44403 
Loop time of 24.9197 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.467 ns/day, 6.922 hours/ns, 40.129 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    | 24.542     | 24.542     | 24.542     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084736   | 0.084736   | 0.084736   |   0.0 |  0.34
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.25319    | 0.25319    | 0.25319    |   0.0 |  1.02
Other   |            | 0.04007    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894056 ave 894056 max 894056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894056
Ave neighs/atom = 223.514
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) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12747.639   -12747.639   -12920.353   -12920.353    334.12638    334.12638    49044.724    49044.724    874.44403    874.44403 
    5000   -12750.785   -12750.785   -12922.286   -12922.286    331.77981    331.77981     49086.61     49086.61   -201.81957   -201.81957 
Loop time of 31.4134 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.750 ns/day, 8.726 hours/ns, 31.834 timesteps/s
63.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.966     | 30.966     | 30.966     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12151    | 0.12151    | 0.12151    |   0.0 |  0.39
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.28514    | 0.28514    | 0.28514    |   0.0 |  0.91
Other   |            | 0.04019    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894432 ave 894432 max 894432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894432
Ave neighs/atom = 223.608
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 = 333.79534580838, Press = -384.838281415729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12750.785   -12750.785   -12922.286   -12922.286    331.77981    331.77981     49086.61     49086.61   -201.81957   -201.81957 
    6000   -12745.673   -12745.673    -12919.66    -12919.66    336.59074    336.59074    49111.534    49111.534   -636.08532   -636.08532 
Loop time of 26.5077 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.259 ns/day, 7.363 hours/ns, 37.725 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.056     | 26.056     | 26.056     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085883   | 0.085883   | 0.085883   |   0.0 |  0.32
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.33869    | 0.33869    | 0.33869    |   0.0 |  1.28
Other   |            | 0.02757    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894238 ave 894238 max 894238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894238
Ave neighs/atom = 223.56
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 = 332.593243565451, Press = -3.19899134745702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12745.673   -12745.673    -12919.66    -12919.66    336.59074    336.59074    49111.534    49111.534   -636.08532   -636.08532 
    7000   -12752.603   -12752.603   -12921.328   -12921.328     326.4091     326.4091    49046.852    49046.852    732.77342    732.77342 
Loop time of 25.0541 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.449 ns/day, 6.959 hours/ns, 39.914 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.611     | 24.611     | 24.611     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09487    | 0.09487    | 0.09487    |   0.0 |  0.38
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.32088    | 0.32088    | 0.32088    |   0.0 |  1.28
Other   |            | 0.02728    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893928 ave 893928 max 893928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893928
Ave neighs/atom = 223.482
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 = 332.993058628221, Press = 24.7389080478461
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12752.603   -12752.603   -12921.328   -12921.328     326.4091     326.4091    49046.852    49046.852    732.77342    732.77342 
    8000   -12747.886   -12747.886   -12921.913   -12921.913    336.66641    336.66641    48978.149    48978.149    2409.9015    2409.9015 
Loop time of 27.1902 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.178 ns/day, 7.553 hours/ns, 36.778 timesteps/s
74.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.716     | 26.716     | 26.716     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098191   | 0.098191   | 0.098191   |   0.0 |  0.36
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.33494    | 0.33494    | 0.33494    |   0.0 |  1.23
Other   |            | 0.04055    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894772 ave 894772 max 894772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894772
Ave neighs/atom = 223.693
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 = 332.90709289268, Press = -10.0311170878702
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12747.886   -12747.886   -12921.913   -12921.913    336.66641    336.66641    48978.149    48978.149    2409.9015    2409.9015 
    9000   -12750.762   -12750.762   -12921.535   -12921.535    330.37222    330.37222    49092.347    49092.347   -220.86596   -220.86596 
Loop time of 25.5645 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.380 ns/day, 7.101 hours/ns, 39.117 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    | 25.151     | 25.151     | 25.151     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097278   | 0.097278   | 0.097278   |   0.0 |  0.38
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2878     | 0.2878     | 0.2878     |   0.0 |  1.13
Other   |            | 0.02804    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  895130 ave 895130 max 895130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 895130
Ave neighs/atom = 223.782
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 = 332.486238491992, Press = -12.3216662736814
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12750.762   -12750.762   -12921.535   -12921.535    330.37222    330.37222    49092.347    49092.347   -220.86596   -220.86596 
   10000   -12751.281   -12751.281   -12920.187   -12920.187    326.75939    326.75939    49115.447    49115.447   -748.95379   -748.95379 
Loop time of 26.9394 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.207 ns/day, 7.483 hours/ns, 37.120 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.443     | 26.443     | 26.443     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087186   | 0.087186   | 0.087186   |   0.0 |  0.32
Output  | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 |   0.0 |  0.00
Modify  | 0.33932    | 0.33932    | 0.33932    |   0.0 |  1.26
Other   |            | 0.07025    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894056 ave 894056 max 894056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894056
Ave neighs/atom = 223.514
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 = 332.525262007958, Press = -3.38501027625781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12751.281   -12751.281   -12920.187   -12920.187    326.75939    326.75939    49115.447    49115.447   -748.95379   -748.95379 
   11000   -12751.544   -12751.544   -12922.091   -12922.091    329.93422    329.93422    49090.513    49090.513   -208.46552   -208.46552 
Loop time of 26.4179 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.271 ns/day, 7.338 hours/ns, 37.853 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.983     | 25.983     | 25.983     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078078   | 0.078078   | 0.078078   |   0.0 |  0.30
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.32944    | 0.32944    | 0.32944    |   0.0 |  1.25
Other   |            | 0.02686    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894090 ave 894090 max 894090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894090
Ave neighs/atom = 223.523
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 = 332.74074228869, Press = 1.23769461571568
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12751.544   -12751.544   -12922.091   -12922.091    329.93422    329.93422    49090.513    49090.513   -208.46552   -208.46552 
   12000    -12746.42    -12746.42    -12919.57    -12919.57       334.97       334.97    49056.331    49056.331    725.17272    725.17272 
Loop time of 29.1271 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.966 ns/day, 8.091 hours/ns, 34.332 timesteps/s
69.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.582     | 28.582     | 28.582     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14962    | 0.14962    | 0.14962    |   0.0 |  0.51
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.35485    | 0.35485    | 0.35485    |   0.0 |  1.22
Other   |            | 0.04034    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894498 ave 894498 max 894498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894498
Ave neighs/atom = 223.625
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 = 332.782753095234, Press = 1.12556559994808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -12746.42    -12746.42    -12919.57    -12919.57       334.97       334.97    49056.331    49056.331    725.17272    725.17272 
   13000   -12749.346   -12749.346   -12923.347   -12923.347    336.61551    336.61551    49044.956    49044.956    884.05244    884.05244 
Loop time of 34.4099 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.511 ns/day, 9.558 hours/ns, 29.061 timesteps/s
58.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.9       | 33.9       | 33.9       |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10276    | 0.10276    | 0.10276    |   0.0 |  0.30
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.34877    | 0.34877    | 0.34877    |   0.0 |  1.01
Other   |            | 0.05845    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894634 ave 894634 max 894634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894634
Ave neighs/atom = 223.659
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 = 333.107705161819, Press = -5.27125517063082
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12749.346   -12749.346   -12923.347   -12923.347    336.61551    336.61551    49044.956    49044.956    884.05244    884.05244 
   14000   -12747.147   -12747.147   -12918.906   -12918.906    332.27948    332.27948    49114.528    49114.528   -641.79044   -641.79044 
Loop time of 24.5882 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.514 ns/day, 6.830 hours/ns, 40.670 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    | 24.126     | 24.126     | 24.126     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084133   | 0.084133   | 0.084133   |   0.0 |  0.34
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.33821    | 0.33821    | 0.33821    |   0.0 |  1.38
Other   |            | 0.0398     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894630 ave 894630 max 894630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894630
Ave neighs/atom = 223.657
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 = 333.023747707779, Press = -7.5549271386053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12747.147   -12747.147   -12918.906   -12918.906    332.27948    332.27948    49114.528    49114.528   -641.79044   -641.79044 
   15000    -12754.58    -12754.58   -12923.707   -12923.707    327.18623    327.18623     49137.79     49137.79   -1374.9452   -1374.9452 
Loop time of 28.5728 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.024 ns/day, 7.937 hours/ns, 34.998 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.152     | 28.152     | 28.152     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073505   | 0.073505   | 0.073505   |   0.0 |  0.26
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.29795    | 0.29795    | 0.29795    |   0.0 |  1.04
Other   |            | 0.04924    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894108 ave 894108 max 894108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894108
Ave neighs/atom = 223.527
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 = 332.872758707635, Press = 0.419520384672549
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -12754.58    -12754.58   -12923.707   -12923.707    327.18623    327.18623     49137.79     49137.79   -1374.9452   -1374.9452 
   16000   -12748.518   -12748.518   -12922.171   -12922.171    335.94278    335.94278    49055.871    49055.871     725.0046     725.0046 
Loop time of 28.2644 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.057 ns/day, 7.851 hours/ns, 35.380 timesteps/s
68.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.801     | 27.801     | 27.801     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093786   | 0.093786   | 0.093786   |   0.0 |  0.33
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.31744    | 0.31744    | 0.31744    |   0.0 |  1.12
Other   |            | 0.05265    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893856 ave 893856 max 893856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893856
Ave neighs/atom = 223.464
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 = 332.840615441815, Press = 3.22020935943517
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12748.518   -12748.518   -12922.171   -12922.171    335.94278    335.94278    49055.871    49055.871     725.0046     725.0046 
   17000   -12750.552   -12750.552   -12923.896   -12923.896    335.34523    335.34523    49007.289    49007.289    1761.4563    1761.4563 
Loop time of 24.9505 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.463 ns/day, 6.931 hours/ns, 40.079 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    | 24.524     | 24.524     | 24.524     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11083    | 0.11083    | 0.11083    |   0.0 |  0.44
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.27493    | 0.27493    | 0.27493    |   0.0 |  1.10
Other   |            | 0.0406     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894514 ave 894514 max 894514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894514
Ave neighs/atom = 223.629
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 = 332.700931297879, Press = -2.41295399373255
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -12750.552   -12750.552   -12923.896   -12923.896    335.34523    335.34523    49007.289    49007.289    1761.4563    1761.4563 
   18000    -12752.78    -12752.78    -12920.04    -12920.04    323.57668    323.57668    49097.734    49097.734   -291.42747   -291.42747 
Loop time of 27.4003 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.153 ns/day, 7.611 hours/ns, 36.496 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.936     | 26.936     | 26.936     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10674    | 0.10674    | 0.10674    |   0.0 |  0.39
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.32917    | 0.32917    | 0.32917    |   0.0 |  1.20
Other   |            | 0.02871    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894992 ave 894992 max 894992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894992
Ave neighs/atom = 223.748
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 = 332.768672198423, Press = -4.42788837019713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -12752.78    -12752.78    -12920.04    -12920.04    323.57668    323.57668    49097.734    49097.734   -291.42747   -291.42747 
   19000   -12747.272   -12747.272    -12919.54    -12919.54    333.26453    333.26453    49120.565    49120.565   -841.50084   -841.50084 
Loop time of 26.7761 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.227 ns/day, 7.438 hours/ns, 37.347 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.375     | 26.375     | 26.375     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096269   | 0.096269   | 0.096269   |   0.0 |  0.36
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.27714    | 0.27714    | 0.27714    |   0.0 |  1.04
Other   |            | 0.02791    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894206 ave 894206 max 894206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894206
Ave neighs/atom = 223.552
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 = 332.67985692973, Press = -1.28315689051747
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -12747.272   -12747.272    -12919.54    -12919.54    333.26453    333.26453    49120.565    49120.565   -841.50084   -841.50084 
   20000   -12747.193   -12747.193   -12919.314   -12919.314     332.9793     332.9793    49093.734    49093.734   -63.766769   -63.766769 
Loop time of 26.4746 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.264 ns/day, 7.354 hours/ns, 37.772 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.998     | 25.998     | 25.998     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098799   | 0.098799   | 0.098799   |   0.0 |  0.37
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.3283     | 0.3283     | 0.3283     |   0.0 |  1.24
Other   |            | 0.04914    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893978 ave 893978 max 893978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893978
Ave neighs/atom = 223.494
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 = 332.652366086754, Press = 0.503646055796049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -12747.193   -12747.193   -12919.314   -12919.314     332.9793     332.9793    49093.734    49093.734   -63.766769   -63.766769 
   21000   -12750.846   -12750.846   -12922.117   -12922.117    331.33408    331.33408     49036.04     49036.04    1091.5672    1091.5672 
Loop time of 27.5544 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.136 ns/day, 7.654 hours/ns, 36.292 timesteps/s
72.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.062     | 27.062     | 27.062     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1241     | 0.1241     | 0.1241     |   0.0 |  0.45
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.34014    | 0.34014    | 0.34014    |   0.0 |  1.23
Other   |            | 0.0276     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894250 ave 894250 max 894250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894250
Ave neighs/atom = 223.562
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 = 332.800566038556, Press = -0.226181761906929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -12750.846   -12750.846   -12922.117   -12922.117    331.33408    331.33408     49036.04     49036.04    1091.5672    1091.5672 
   22000   -12744.015   -12744.015   -12918.299   -12918.299    337.16376    337.16376    49073.043    49073.043    601.16733    601.16733 
Loop time of 25.2903 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.416 ns/day, 7.025 hours/ns, 39.541 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.904     | 24.904     | 24.904     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099577   | 0.099577   | 0.099577   |   0.0 |  0.39
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.25695    | 0.25695    | 0.25695    |   0.0 |  1.02
Other   |            | 0.0293     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894656 ave 894656 max 894656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894656
Ave neighs/atom = 223.664
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 = 332.907084999366, Press = -3.07426019146357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -12744.015   -12744.015   -12918.299   -12918.299    337.16376    337.16376    49073.043    49073.043    601.16733    601.16733 
   23000   -12751.835   -12751.835   -12923.403   -12923.403    331.90891    331.90891    49143.085    49143.085     -1433.79     -1433.79 
Loop time of 24.0446 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.593 ns/day, 6.679 hours/ns, 41.589 timesteps/s
84.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.642     | 23.642     | 23.642     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099102   | 0.099102   | 0.099102   |   0.0 |  0.41
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.27502    | 0.27502    | 0.27502    |   0.0 |  1.14
Other   |            | 0.0282     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894398 ave 894398 max 894398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894398
Ave neighs/atom = 223.6
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 = 332.95479521007, Press = -1.64040625047347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -12751.835   -12751.835   -12923.403   -12923.403    331.90891    331.90891    49143.085    49143.085     -1433.79     -1433.79 
   24000   -12749.784   -12749.784   -12921.736   -12921.736     332.6523     332.6523     49105.52     49105.52   -503.39985   -503.39985 
Loop time of 26.346 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.279 ns/day, 7.318 hours/ns, 37.956 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.887     | 25.887     | 25.887     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084954   | 0.084954   | 0.084954   |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34673    | 0.34673    | 0.34673    |   0.0 |  1.32
Other   |            | 0.02722    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894026 ave 894026 max 894026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894026
Ave neighs/atom = 223.506
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 = 332.947760083021, Press = 0.769074730693914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -12749.784   -12749.784   -12921.736   -12921.736     332.6523     332.6523     49105.52     49105.52   -503.39985   -503.39985 
   25000   -12751.947   -12751.947   -12925.075   -12925.075    334.92819    334.92819    49050.844    49050.844    622.24403    622.24403 
Loop time of 28.6663 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.014 ns/day, 7.963 hours/ns, 34.884 timesteps/s
69.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.162     | 28.162     | 28.162     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08683    | 0.08683    | 0.08683    |   0.0 |  0.30
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.37419    | 0.37419    | 0.37419    |   0.0 |  1.31
Other   |            | 0.04279    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894152 ave 894152 max 894152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894152
Ave neighs/atom = 223.538
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 = 332.828787781456, Press = 0.227658068711366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -12751.947   -12751.947   -12925.075   -12925.075    334.92819    334.92819    49050.844    49050.844    622.24403    622.24403 
   26000   -12751.982   -12751.982   -12921.531   -12921.531    328.00305    328.00305    49040.731    49040.731     917.2379     917.2379 
Loop time of 24.8632 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.475 ns/day, 6.906 hours/ns, 40.220 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    | 24.474     | 24.474     | 24.474     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08432    | 0.08432    | 0.08432    |   0.0 |  0.34
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.27762    | 0.27762    | 0.27762    |   0.0 |  1.12
Other   |            | 0.0268     |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894628 ave 894628 max 894628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894628
Ave neighs/atom = 223.657
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 = 332.847299492354, Press = -2.28555511017206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -12751.982   -12751.982   -12921.531   -12921.531    328.00305    328.00305    49040.731    49040.731     917.2379     917.2379 
   27000   -12746.399   -12746.399   -12921.916   -12921.916     339.5497     339.5497    49147.423    49147.423   -1395.1871   -1395.1871 
Loop time of 25.1824 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.431 ns/day, 6.995 hours/ns, 39.710 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    | 24.788     | 24.788     | 24.788     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1021     | 0.1021     | 0.1021     |   0.0 |  0.41
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.26388    | 0.26388    | 0.26388    |   0.0 |  1.05
Other   |            | 0.02856    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894474 ave 894474 max 894474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894474
Ave neighs/atom = 223.619
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 = 332.940764269978, Press = -3.89458704351574
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -12746.399   -12746.399   -12921.916   -12921.916     339.5497     339.5497    49147.423    49147.423   -1395.1871   -1395.1871 
   28000   -12747.082   -12747.082    -12919.46    -12919.46    333.47728    333.47728    49167.047    49167.047   -1832.1579   -1832.1579 
Loop time of 27.0115 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.199 ns/day, 7.503 hours/ns, 37.021 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.557     | 26.557     | 26.557     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082478   | 0.082478   | 0.082478   |   0.0 |  0.31
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.32474    | 0.32474    | 0.32474    |   0.0 |  1.20
Other   |            | 0.04706    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893880 ave 893880 max 893880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893880
Ave neighs/atom = 223.47
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 = 332.934877149329, Press = 1.13467170049962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -12747.082   -12747.082    -12919.46    -12919.46    333.47728    333.47728    49167.047    49167.047   -1832.1579   -1832.1579 
   29000   -12752.846   -12752.846   -12923.745   -12923.745    330.61694    330.61694    49067.646    49067.646    301.10611    301.10611 
Loop time of 25.5969 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.375 ns/day, 7.110 hours/ns, 39.067 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    | 25.218     | 25.218     | 25.218     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084692   | 0.084692   | 0.084692   |   0.0 |  0.33
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.26666    | 0.26666    | 0.26666    |   0.0 |  1.04
Other   |            | 0.02737    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893698 ave 893698 max 893698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893698
Ave neighs/atom = 223.424
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 = 332.94504795657, Press = 0.549353615901977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -12752.846   -12752.846   -12923.745   -12923.745    330.61694    330.61694    49067.646    49067.646    301.10611    301.10611 
   30000   -12749.428   -12749.428   -12921.308   -12921.308    332.51454    332.51454    49054.309    49054.309    753.45604    753.45604 
Loop time of 26.0929 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.311 ns/day, 7.248 hours/ns, 38.325 timesteps/s
76.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.639     | 25.639     | 25.639     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084271   | 0.084271   | 0.084271   |   0.0 |  0.32
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.31614    | 0.31614    | 0.31614    |   0.0 |  1.21
Other   |            | 0.05307    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894544 ave 894544 max 894544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894544
Ave neighs/atom = 223.636
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 = 332.939467994644, Press = -0.655952665622597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -12749.428   -12749.428   -12921.308   -12921.308    332.51454    332.51454    49054.309    49054.309    753.45604    753.45604 
   31000   -12750.939   -12750.939   -12923.627   -12923.627    334.07663    334.07663     49082.16     49082.16    -10.10746    -10.10746 
Loop time of 25.7618 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.354 ns/day, 7.156 hours/ns, 38.817 timesteps/s
76.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.297     | 25.297     | 25.297     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093261   | 0.093261   | 0.093261   |   0.0 |  0.36
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.34418    | 0.34418    | 0.34418    |   0.0 |  1.34
Other   |            | 0.02686    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894426 ave 894426 max 894426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894426
Ave neighs/atom = 223.607
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 = 332.852340292804, Press = -2.05852209645726
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -12750.939   -12750.939   -12923.627   -12923.627    334.07663    334.07663     49082.16     49082.16    -10.10746    -10.10746 
   32000   -12747.362   -12747.362   -12922.168   -12922.168    338.17403    338.17403    49163.915    49163.915   -1811.5408   -1811.5408 
Loop time of 21.8288 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.958 ns/day, 6.064 hours/ns, 45.811 timesteps/s
91.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.463     | 21.463     | 21.463     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07082    | 0.07082    | 0.07082    |   0.0 |  0.32
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.26802    | 0.26802    | 0.26802    |   0.0 |  1.23
Other   |            | 0.0271     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  894288 ave 894288 max 894288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 894288
Ave neighs/atom = 223.572
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 = 332.892233583117, Press = -1.23815108656807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -12747.362   -12747.362   -12922.168   -12922.168    338.17403    338.17403    49163.915    49163.915   -1811.5408   -1811.5408 
   33000   -12743.262   -12743.262   -12919.908   -12919.908    341.73293    341.73293    49107.788    49107.788   -359.08038   -359.08038 
Loop time of 27.9673 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.089 ns/day, 7.769 hours/ns, 35.756 timesteps/s
72.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.516     | 27.516     | 27.516     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12354    | 0.12354    | 0.12354    |   0.0 |  0.44
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.28663    | 0.28663    | 0.28663    |   0.0 |  1.02
Other   |            | 0.04087    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893630 ave 893630 max 893630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893630
Ave neighs/atom = 223.407
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 = 332.929103350831, Press = 2.81381915468141
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -12743.262   -12743.262   -12919.908   -12919.908    341.73293    341.73293    49107.788    49107.788   -359.08038   -359.08038 
   34000   -12750.374   -12750.374   -12922.266   -12922.266    332.53597    332.53597    48992.761    48992.761    2141.3618    2141.3618 
Loop time of 24.6327 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.508 ns/day, 6.842 hours/ns, 40.596 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    | 24.223     | 24.223     | 24.223     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084949   | 0.084949   | 0.084949   |   0.0 |  0.34
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.29734    | 0.29734    | 0.29734    |   0.0 |  1.21
Other   |            | 0.02702    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  893966 ave 893966 max 893966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 893966
Ave neighs/atom = 223.492
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
49084.4277263034

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0