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

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

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.884858903288844*${_u_distance}
variable latticeconst_converted equal 3.884858903288844*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.88485890328884
Lattice spacing in x,y,z = 3.88486 3.88486 3.88486
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.8486 38.8486 38.8486)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000452995 secs

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouZimmermanWong_2008_PdH__MO_114797992931_000
pair_coeff    * * Pd
mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58630.7905438033    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.7905438033/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.7905438033/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58630.7905438033/(1*1*${_u_distance})
variable      V0_metal equal 58630.7905438033/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58630.7905438033*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58630.7905438033 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.35
  ghost atom cutoff = 7.35
  binsize = 3.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.35
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15479.802   -15479.802   -15641.673   -15641.673       313.15       313.15    58630.791    58630.791    2948.9185    2948.9185 
    1000   -15296.913   -15296.913   -15464.293   -15464.293    323.80679    323.80679    59332.913    59332.913     755.1715     755.1715 
Loop time of 19.469 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.438 ns/day, 5.408 hours/ns, 51.364 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.883     | 18.883     | 18.883     |   0.0 | 96.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099841   | 0.099841   | 0.099841   |   0.0 |  0.51
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.43044    | 0.43044    | 0.43044    |   0.0 |  2.21
Other   |            | 0.05587    |            |       |  0.29

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

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15296.913   -15296.913   -15464.293   -15464.293    323.80679    323.80679    59332.913    59332.913     755.1715     755.1715 
    2000   -15316.477   -15316.477    -15472.89    -15472.89    302.59119    302.59119    59381.561    59381.561   -2078.3396   -2078.3396 
Loop time of 22.035 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.921 ns/day, 6.121 hours/ns, 45.382 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.493     | 21.493     | 21.493     |   0.0 | 97.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059875   | 0.059875   | 0.059875   |   0.0 |  0.27
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.46207    | 0.46207    | 0.46207    |   0.0 |  2.10
Other   |            | 0.02003    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  468622 ave 468622 max 468622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468622
Ave neighs/atom = 117.156
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15316.477   -15316.477    -15472.89    -15472.89    302.59119    302.59119    59381.561    59381.561   -2078.3396   -2078.3396 
    3000   -15310.988   -15310.988   -15471.787   -15471.787    311.07728    311.07728    59372.044    59372.044    -1499.889    -1499.889 
Loop time of 21.5975 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.000 ns/day, 5.999 hours/ns, 46.302 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.137     | 21.137     | 21.137     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079279   | 0.079279   | 0.079279   |   0.0 |  0.37
Output  | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 |   0.0 |  0.00
Modify  | 0.36125    | 0.36125    | 0.36125    |   0.0 |  1.67
Other   |            | 0.01995    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  468202 ave 468202 max 468202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468202
Ave neighs/atom = 117.05
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15310.988   -15310.988   -15471.787   -15471.787    311.07728    311.07728    59372.044    59372.044    -1499.889    -1499.889 
    4000   -15309.299   -15309.299   -15474.932   -15474.932    320.42839    320.42839     59324.64     59324.64   -106.92619   -106.92619 
Loop time of 21.2883 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.059 ns/day, 5.913 hours/ns, 46.974 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.687     | 20.687     | 20.687     |   0.0 | 97.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079404   | 0.079404   | 0.079404   |   0.0 |  0.37
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.422      | 0.422      | 0.422      |   0.0 |  1.98
Other   |            | 0.1003     |            |       |  0.47

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  468214 ave 468214 max 468214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468214
Ave neighs/atom = 117.053
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15309.299   -15309.299   -15474.932   -15474.932    320.42839    320.42839     59324.64     59324.64   -106.92619   -106.92619 
    5000   -15311.642   -15311.642   -15474.119   -15474.119    314.32335    314.32335    59305.189    59305.189    434.96722    434.96722 
Loop time of 20.86 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.142 ns/day, 5.794 hours/ns, 47.939 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.228     | 20.228     | 20.228     |   0.0 | 96.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069699   | 0.069699   | 0.069699   |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50232    | 0.50232    | 0.50232    |   0.0 |  2.41
Other   |            | 0.06021    |            |       |  0.29

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  469482 ave 469482 max 469482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469482
Ave neighs/atom = 117.371
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.944979030805, Press = -10.2065154700514
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15311.642   -15311.642   -15474.119   -15474.119    314.32335    314.32335    59305.189    59305.189    434.96722    434.96722 
    6000   -15310.668   -15310.668   -15473.128   -15473.128    314.28885    314.28885    59348.209    59348.209   -844.42565   -844.42565 
Loop time of 21.1739 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.080 ns/day, 5.882 hours/ns, 47.228 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.607     | 20.607     | 20.607     |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079355   | 0.079355   | 0.079355   |   0.0 |  0.37
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.39684    | 0.39684    | 0.39684    |   0.0 |  1.87
Other   |            | 0.09025    |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  470138 ave 470138 max 470138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470138
Ave neighs/atom = 117.534
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.939108887292, Press = 1.23680302149098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15310.668   -15310.668   -15473.128   -15473.128    314.28885    314.28885    59348.209    59348.209   -844.42565   -844.42565 
    7000   -15315.021   -15315.021   -15475.086   -15475.086    309.65588    309.65588    59277.776    59277.776    1353.3445    1353.3445 
Loop time of 21.1807 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.079 ns/day, 5.884 hours/ns, 47.213 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.645     | 20.645     | 20.645     |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059681   | 0.059681   | 0.059681   |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4361     | 0.4361     | 0.4361     |   0.0 |  2.06
Other   |            | 0.04013    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  468858 ave 468858 max 468858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468858
Ave neighs/atom = 117.215
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.313464184463, Press = -27.350159749503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15315.021   -15315.021   -15475.086   -15475.086    309.65588    309.65588    59277.776    59277.776    1353.3445    1353.3445 
    8000   -15309.168   -15309.168   -15473.484   -15473.484    317.88004    317.88004    59286.432    59286.432    1308.3476    1308.3476 
Loop time of 21.3429 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.048 ns/day, 5.929 hours/ns, 46.854 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.746     | 20.746     | 20.746     |   0.0 | 97.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13944    | 0.13944    | 0.13944    |   0.0 |  0.65
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.41764    | 0.41764    | 0.41764    |   0.0 |  1.96
Other   |            | 0.04004    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  470532 ave 470532 max 470532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470532
Ave neighs/atom = 117.633
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.353539849446, Press = 5.87470444822754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15309.168   -15309.168   -15473.484   -15473.484    317.88004    317.88004    59286.432    59286.432    1308.3476    1308.3476 
    9000   -15315.576   -15315.576   -15475.591   -15475.591    309.56095    309.56095    59343.755    59343.755   -1021.1988   -1021.1988 
Loop time of 20.802 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.153 ns/day, 5.778 hours/ns, 48.072 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.297     | 20.297     | 20.297     |   0.0 | 97.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11928    | 0.11928    | 0.11928    |   0.0 |  0.57
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.34555    | 0.34555    | 0.34555    |   0.0 |  1.66
Other   |            | 0.03996    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  469954 ave 469954 max 469954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469954
Ave neighs/atom = 117.489
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.274332172143, Press = -2.61788512767582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15315.576   -15315.576   -15475.591   -15475.591    309.56095    309.56095    59343.755    59343.755   -1021.1988   -1021.1988 
   10000   -15310.724   -15310.724    -15472.13    -15472.13    312.24998    312.24998    59337.784    59337.784   -262.63251   -262.63251 
Loop time of 21.5336 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.012 ns/day, 5.982 hours/ns, 46.439 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.048     | 21.048     | 21.048     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059133   | 0.059133   | 0.059133   |   0.0 |  0.27
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.40646    | 0.40646    | 0.40646    |   0.0 |  1.89
Other   |            | 0.01998    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  469466 ave 469466 max 469466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469466
Ave neighs/atom = 117.367
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.965032800894, Press = -0.528078122460088
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15310.724   -15310.724    -15472.13    -15472.13    312.24998    312.24998    59337.784    59337.784   -262.63251   -262.63251 
   11000   -15315.781   -15315.781   -15474.564   -15474.564    307.17547    307.17547    59282.632    59282.632    1172.8607    1172.8607 
Loop time of 20.4444 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.226 ns/day, 5.679 hours/ns, 48.913 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.861     | 19.861     | 19.861     |   0.0 | 97.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075939   | 0.075939   | 0.075939   |   0.0 |  0.37
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.4274     | 0.4274     | 0.4274     |   0.0 |  2.09
Other   |            | 0.08007    |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  468850 ave 468850 max 468850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468850
Ave neighs/atom = 117.213
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.999579642864, Press = -0.243334081986219
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15315.781   -15315.781   -15474.564   -15474.564    307.17547    307.17547    59282.632    59282.632    1172.8607    1172.8607 
   12000    -15309.81    -15309.81   -15471.131   -15471.131    312.08705    312.08705    59324.378    59324.378    174.76039    174.76039 
Loop time of 21.1287 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.089 ns/day, 5.869 hours/ns, 47.329 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.651     | 20.651     | 20.651     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1007     | 0.1007     | 0.1007     |   0.0 |  0.48
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35674    | 0.35674    | 0.35674    |   0.0 |  1.69
Other   |            | 0.01973    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  470478 ave 470478 max 470478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470478
Ave neighs/atom = 117.62
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.132682873292, Press = 1.50998884437651
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -15309.81    -15309.81   -15471.131   -15471.131    312.08705    312.08705    59324.378    59324.378    174.76039    174.76039 
   13000   -15309.682   -15309.682   -15471.619   -15471.619    313.27767    313.27767    59337.487    59337.487   -250.10699   -250.10699 
Loop time of 21.0972 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.095 ns/day, 5.860 hours/ns, 47.400 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.64      | 20.64      | 20.64      |   0.0 | 97.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10971    | 0.10971    | 0.10971    |   0.0 |  0.52
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32755    | 0.32755    | 0.32755    |   0.0 |  1.55
Other   |            | 0.02017    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  469694 ave 469694 max 469694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469694
Ave neighs/atom = 117.424
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 = 312.969683633933, Press = -4.26861291855655
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15309.682   -15309.682   -15471.619   -15471.619    313.27767    313.27767    59337.487    59337.487   -250.10699   -250.10699 
   14000   -15316.729   -15316.729    -15479.59    -15479.59    315.06443    315.06443    59256.277    59256.277    1575.1581    1575.1581 
Loop time of 20.0955 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.299 ns/day, 5.582 hours/ns, 49.762 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.58      | 19.58      | 19.58      |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11958    | 0.11958    | 0.11958    |   0.0 |  0.60
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33586    | 0.33586    | 0.33586    |   0.0 |  1.67
Other   |            | 0.06003    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  469392 ave 469392 max 469392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469392
Ave neighs/atom = 117.348
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.89524752321, Press = -5.60669505218007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15316.729   -15316.729    -15479.59    -15479.59    315.06443    315.06443    59256.277    59256.277    1575.1581    1575.1581 
   15000   -15311.248   -15311.248   -15473.352   -15473.352    313.60057    313.60057    59303.266    59303.266    713.72739    713.72739 
Loop time of 19.2605 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.486 ns/day, 5.350 hours/ns, 51.920 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.854     | 18.854     | 18.854     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079563   | 0.079563   | 0.079563   |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.30711    | 0.30711    | 0.30711    |   0.0 |  1.59
Other   |            | 0.02       |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471598 ave 471598 max 471598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471598
Ave neighs/atom = 117.9
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.829669848645, Press = 2.0157153754209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15311.248   -15311.248   -15473.352   -15473.352    313.60057    313.60057    59303.266    59303.266    713.72739    713.72739 
   16000   -15313.348   -15313.348   -15475.575   -15475.575    313.84054    313.84054    59340.725    59340.725   -819.72132   -819.72132 
Loop time of 19.5787 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.413 ns/day, 5.439 hours/ns, 51.076 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.184     | 19.184     | 19.184     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059601   | 0.059601   | 0.059601   |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.29569    | 0.29569    | 0.29569    |   0.0 |  1.51
Other   |            | 0.03988    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  470030 ave 470030 max 470030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470030
Ave neighs/atom = 117.507
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.812673087062, Press = -0.176370521828127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15313.348   -15313.348   -15475.575   -15475.575    313.84054    313.84054    59340.725    59340.725   -819.72132   -819.72132 
   17000   -15311.501   -15311.501   -15473.967   -15473.967    314.30225    314.30225     59331.03     59331.03   -342.67009   -342.67009 
Loop time of 19.4289 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.447 ns/day, 5.397 hours/ns, 51.470 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.954     | 18.954     | 18.954     |   0.0 | 97.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059186   | 0.059186   | 0.059186   |   0.0 |  0.30
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.39564    | 0.39564    | 0.39564    |   0.0 |  2.04
Other   |            | 0.01979    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  469806 ave 469806 max 469806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469806
Ave neighs/atom = 117.451
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.683114540334, Press = -3.02703236438877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15311.501   -15311.501   -15473.967   -15473.967    314.30225    314.30225     59331.03     59331.03   -342.67009   -342.67009 
   18000   -15311.454   -15311.454   -15467.825   -15467.825    302.50991    302.50991    59321.072    59321.072    580.79793    580.79793 
Loop time of 19.2522 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.488 ns/day, 5.348 hours/ns, 51.942 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.725     | 18.725     | 18.725     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099296   | 0.099296   | 0.099296   |   0.0 |  0.52
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.40791    | 0.40791    | 0.40791    |   0.0 |  2.12
Other   |            | 0.0199     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  469566 ave 469566 max 469566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469566
Ave neighs/atom = 117.391
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.69225099286, Press = -0.311691172398666
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15311.454   -15311.454   -15467.825   -15467.825    302.50991    302.50991    59321.072    59321.072    580.79793    580.79793 
   19000   -15308.362   -15308.362   -15471.735   -15471.735    316.05602    316.05602    59339.508    59339.508   -361.97281   -361.97281 
Loop time of 19.8093 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.362 ns/day, 5.503 hours/ns, 50.481 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.364     | 19.364     | 19.364     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079546   | 0.079546   | 0.079546   |   0.0 |  0.40
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.32596    | 0.32596    | 0.32596    |   0.0 |  1.65
Other   |            | 0.03983    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  469260 ave 469260 max 469260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469260
Ave neighs/atom = 117.315
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.722519519146, Press = -0.0912347336458967
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15308.362   -15308.362   -15471.735   -15471.735    316.05602    316.05602    59339.508    59339.508   -361.97281   -361.97281 
   20000    -15311.96    -15311.96   -15474.423   -15474.423    314.29607    314.29607    59383.698    59383.698   -2270.6393   -2270.6393 
Loop time of 18.7506 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.608 ns/day, 5.209 hours/ns, 53.332 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.285     | 18.285     | 18.285     |   0.0 | 97.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059605   | 0.059605   | 0.059605   |   0.0 |  0.32
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38591    | 0.38591    | 0.38591    |   0.0 |  2.06
Other   |            | 0.02001    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  469346 ave 469346 max 469346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469346
Ave neighs/atom = 117.337
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.676917471181, Press = -2.19242510859926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -15311.96    -15311.96   -15474.423   -15474.423    314.29607    314.29607    59383.698    59383.698   -2270.6393   -2270.6393 
   21000    -15313.27    -15313.27   -15476.944   -15476.944    316.63988    316.63988    59242.752    59242.752    2401.7254    2401.7254 
Loop time of 18.8355 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.587 ns/day, 5.232 hours/ns, 53.091 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.389     | 18.389     | 18.389     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039936   | 0.039936   | 0.039936   |   0.0 |  0.21
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3467     | 0.3467     | 0.3467     |   0.0 |  1.84
Other   |            | 0.06007    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  468470 ave 468470 max 468470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468470
Ave neighs/atom = 117.118
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.789560739265, Press = -2.68910186166778
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -15313.27    -15313.27   -15476.944   -15476.944    316.63988    316.63988    59242.752    59242.752    2401.7254    2401.7254 
   22000   -15316.049   -15316.049   -15474.997   -15474.997    307.49509    307.49509    59317.189    59317.189     34.20486     34.20486 
Loop time of 17.8155 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.850 ns/day, 4.949 hours/ns, 56.131 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.339     | 17.339     | 17.339     |   0.0 | 97.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060239   | 0.060239   | 0.060239   |   0.0 |  0.34
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.39622    | 0.39622    | 0.39622    |   0.0 |  2.22
Other   |            | 0.01985    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  472194 ave 472194 max 472194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472194
Ave neighs/atom = 118.049
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.763469795395, Press = 0.453707422931821
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -15316.049   -15316.049   -15474.997   -15474.997    307.49509    307.49509    59317.189    59317.189     34.20486     34.20486 
   23000   -15312.528   -15312.528   -15470.464   -15470.464    305.53709    305.53709    59346.827    59346.827   -601.05024   -601.05024 
Loop time of 18.829 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.589 ns/day, 5.230 hours/ns, 53.110 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.285     | 18.285     | 18.285     |   0.0 | 97.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099627   | 0.099627   | 0.099627   |   0.0 |  0.53
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.42506    | 0.42506    | 0.42506    |   0.0 |  2.26
Other   |            | 0.01976    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  469876 ave 469876 max 469876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469876
Ave neighs/atom = 117.469
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.743590675519, Press = 0.820569256171034
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15312.528   -15312.528   -15470.464   -15470.464    305.53709    305.53709    59346.827    59346.827   -601.05024   -601.05024 
   24000   -15308.055   -15308.055   -15471.759   -15471.759    316.69716    316.69716    59375.721    59375.721   -1679.5806   -1679.5806 
Loop time of 19.5105 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.428 ns/day, 5.420 hours/ns, 51.255 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.988     | 18.988     | 18.988     |   0.0 | 97.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1006     | 0.1006     | 0.1006     |   0.0 |  0.52
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.40236    | 0.40236    | 0.40236    |   0.0 |  2.06
Other   |            | 0.01987    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  469084 ave 469084 max 469084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469084
Ave neighs/atom = 117.271
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.797000436041, Press = -1.32489826880907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15308.055   -15308.055   -15471.759   -15471.759    316.69716    316.69716    59375.721    59375.721   -1679.5806   -1679.5806 
   25000    -15311.74    -15311.74   -15472.736   -15472.736    311.45765    311.45765    59325.142    59325.142   -27.198759   -27.198759 
Loop time of 17.756 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.866 ns/day, 4.932 hours/ns, 56.319 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.279     | 17.279     | 17.279     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11979    | 0.11979    | 0.11979    |   0.0 |  0.67
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33698    | 0.33698    | 0.33698    |   0.0 |  1.90
Other   |            | 0.02001    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  468732 ave 468732 max 468732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468732
Ave neighs/atom = 117.183
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.882648341295, Press = -2.35113937634227
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -15311.74    -15311.74   -15472.736   -15472.736    311.45765    311.45765    59325.142    59325.142   -27.198759   -27.198759 
   26000   -15308.279   -15308.279   -15474.491   -15474.491    321.54911    321.54911    59278.719    59278.719    1411.7573    1411.7573 
Loop time of 16.1723 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.342 ns/day, 4.492 hours/ns, 61.834 timesteps/s
54.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.752     | 15.752     | 15.752     |   0.0 | 97.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075168   | 0.075168   | 0.075168   |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30546    | 0.30546    | 0.30546    |   0.0 |  1.89
Other   |            | 0.04003    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  469920 ave 469920 max 469920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469920
Ave neighs/atom = 117.48
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.830447029715, Press = -1.06455327771018
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -15308.279   -15308.279   -15474.491   -15474.491    321.54911    321.54911    59278.719    59278.719    1411.7573    1411.7573 
   27000   -15312.347   -15312.347   -15474.778   -15474.778    314.23364    314.23364    59312.003    59312.003    232.41229    232.41229 
Loop time of 15.2053 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.682 ns/day, 4.224 hours/ns, 65.767 timesteps/s
58.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.728     | 14.728     | 14.728     |   0.0 | 96.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079765   | 0.079765   | 0.079765   |   0.0 |  0.52
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35707    | 0.35707    | 0.35707    |   0.0 |  2.35
Other   |            | 0.03995    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  470860 ave 470860 max 470860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470860
Ave neighs/atom = 117.715
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.859277081939, Press = 0.156436230478116
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -15312.347   -15312.347   -15474.778   -15474.778    314.23364    314.23364    59312.003    59312.003    232.41229    232.41229 
   28000   -15311.455   -15311.455   -15473.788   -15473.788    314.04387    314.04387    59337.376    59337.376   -539.29273   -539.29273 
Loop time of 16.3508 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.284 ns/day, 4.542 hours/ns, 61.159 timesteps/s
53.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.968     | 15.968     | 15.968     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079647   | 0.079647   | 0.079647   |   0.0 |  0.49
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24267    | 0.24267    | 0.24267    |   0.0 |  1.48
Other   |            | 0.0602     |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  470246 ave 470246 max 470246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470246
Ave neighs/atom = 117.561
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.938978790198, Press = -0.718868111298119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -15311.455   -15311.455   -15473.788   -15473.788    314.04387    314.04387    59337.376    59337.376   -539.29273   -539.29273 
   29000   -15308.223   -15308.223   -15469.025   -15469.025    311.08211    311.08211     59334.51     59334.51    95.126777    95.126777 
Loop time of 16.8439 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.129 ns/day, 4.679 hours/ns, 59.369 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.402     | 16.402     | 16.402     |   0.0 | 97.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099488   | 0.099488   | 0.099488   |   0.0 |  0.59
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.3024     | 0.3024     | 0.3024     |   0.0 |  1.80
Other   |            | 0.04026    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  469412 ave 469412 max 469412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469412
Ave neighs/atom = 117.353
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.910171945166, Press = -2.72456234327064
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -15308.223   -15308.223   -15469.025   -15469.025    311.08211    311.08211     59334.51     59334.51    95.126777    95.126777 
   30000   -15313.787   -15313.787   -15473.571   -15473.571    309.11224    309.11224    59258.367    59258.367    2182.6795    2182.6795 
Loop time of 16.7377 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.162 ns/day, 4.649 hours/ns, 59.745 timesteps/s
52.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.392     | 16.392     | 16.392     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07962    | 0.07962    | 0.07962    |   0.0 |  0.48
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22617    | 0.22617    | 0.22617    |   0.0 |  1.35
Other   |            | 0.03999    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  468880 ave 468880 max 468880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468880
Ave neighs/atom = 117.22
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.953041724379, Press = -0.398881633983165
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -15313.787   -15313.787   -15473.571   -15473.571    309.11224    309.11224    59258.367    59258.367    2182.6795    2182.6795 
   31000    -15303.78    -15303.78   -15467.258   -15467.258     316.2583     316.2583    59394.514    59394.514   -1709.7029   -1709.7029 
Loop time of 15.3259 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.638 ns/day, 4.257 hours/ns, 65.249 timesteps/s
58.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.903     | 14.903     | 14.903     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059722   | 0.059722   | 0.059722   |   0.0 |  0.39
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.30313    | 0.30313    | 0.30313    |   0.0 |  1.98
Other   |            | 0.06007    |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471246 ave 471246 max 471246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471246
Ave neighs/atom = 117.811
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.010717856847, Press = 0.410920397372035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -15303.78    -15303.78   -15467.258   -15467.258     316.2583     316.2583    59394.514    59394.514   -1709.7029   -1709.7029 
   32000    -15311.99    -15311.99   -15475.465   -15475.465     316.2528     316.2528     59342.54     59342.54   -842.56972   -842.56972 
Loop time of 16.2658 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.312 ns/day, 4.518 hours/ns, 61.479 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.92      | 15.92      | 15.92      |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039766   | 0.039766   | 0.039766   |   0.0 |  0.24
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26579    | 0.26579    | 0.26579    |   0.0 |  1.63
Other   |            | 0.04005    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  467378 ave 467378 max 467378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 467378
Ave neighs/atom = 116.844
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.055534981661, Press = -1.61512550012925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -15311.99    -15311.99   -15475.465   -15475.465     316.2528     316.2528     59342.54     59342.54   -842.56972   -842.56972 
   33000   -15309.168   -15309.168    -15474.73    -15474.73    320.28969    320.28969    59279.752    59279.752    1435.4366    1435.4366 
Loop time of 15.6575 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.518 ns/day, 4.349 hours/ns, 63.867 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.252     | 15.252     | 15.252     |   0.0 | 97.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059983   | 0.059983   | 0.059983   |   0.0 |  0.38
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30516    | 0.30516    | 0.30516    |   0.0 |  1.95
Other   |            | 0.04017    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  469300 ave 469300 max 469300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469300
Ave neighs/atom = 117.325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.055505704646, Press = -0.802776274322593
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -15309.168   -15309.168    -15474.73    -15474.73    320.28969    320.28969    59279.752    59279.752    1435.4366    1435.4366 
   34000   -15313.935   -15313.935   -15475.718   -15475.718    312.98019    312.98019    59307.766    59307.766    281.58587    281.58587 
Loop time of 14.9532 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.778 ns/day, 4.154 hours/ns, 66.875 timesteps/s
59.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.568     | 14.568     | 14.568     |   0.0 | 97.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039901   | 0.039901   | 0.039901   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32572    | 0.32572    | 0.32572    |   0.0 |  2.18
Other   |            | 0.01998    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  471110 ave 471110 max 471110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471110
Ave neighs/atom = 117.778
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.050586782455, Press = 0.375464439254145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -15313.935   -15313.935   -15475.718   -15475.718    312.98019    312.98019    59307.766    59307.766    281.58587    281.58587 
   35000   -15310.305   -15310.305   -15472.412   -15472.412     313.6069     313.6069    59380.765    59380.765   -1869.4661   -1869.4661 
Loop time of 14.7881 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.843 ns/day, 4.108 hours/ns, 67.622 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.463     | 14.463     | 14.463     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039803   | 0.039803   | 0.039803   |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.22543    | 0.22543    | 0.22543    |   0.0 |  1.52
Other   |            | 0.06007    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  470432 ave 470432 max 470432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470432
Ave neighs/atom = 117.608
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 = 313.058210469171, Press = -0.316498743840253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -15310.305   -15310.305   -15472.412   -15472.412     313.6069     313.6069    59380.765    59380.765   -1869.4661   -1869.4661 
   36000   -15311.657   -15311.657   -15474.343   -15474.343    314.72611    314.72611    59305.605    59305.605    621.18289    621.18289 
Loop time of 13.0551 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.618 ns/day, 3.626 hours/ns, 76.598 timesteps/s
67.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.669     | 12.669     | 12.669     |   0.0 | 97.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059633   | 0.059633   | 0.059633   |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28663    | 0.28663    | 0.28663    |   0.0 |  2.20
Other   |            | 0.04       |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  468188 ave 468188 max 468188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 468188
Ave neighs/atom = 117.047
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.08048016472, Press = -1.59030071918878
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -15311.657   -15311.657   -15474.343   -15474.343    314.72611    314.72611    59305.605    59305.605    621.18289    621.18289 
   37000    -15313.96    -15313.96   -15473.196   -15473.196    308.05399    308.05399    59291.339    59291.339    1118.3673    1118.3673 
Loop time of 14.8204 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.830 ns/day, 4.117 hours/ns, 67.474 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.473     | 14.473     | 14.473     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040007   | 0.040007   | 0.040007   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28687    | 0.28687    | 0.28687    |   0.0 |  1.94
Other   |            | 0.0202     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  470070 ave 470070 max 470070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470070
Ave neighs/atom = 117.517
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
59323.3333790828

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0