# 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 3.519999995827675*${_u_distance}
variable latticeconst_converted equal 3.519999995827675*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999999582767
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00052619 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_OnatDurukanoglu_2014_CuNi__MO_592013496703_005
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2078449095    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2078449095/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2078449095/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2078449095/(1*1*${_u_distance})
variable      V0_metal equal 43614.2078449095/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2078449095*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2078449095 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 = 8.4527
  ghost atom cutoff = 8.4527
  binsize = 4.22635, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.4527
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17627.791   -17627.791       -17800       -17800       333.15       333.15    43614.208    43614.208    4217.3657    4217.3657 
    1000   -17437.809   -17437.809   -17619.856   -17619.856    352.18242    352.18242    44342.046    44342.046   -1939.6571   -1939.6571 
Loop time of 50.3262 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.717 ns/day, 13.979 hours/ns, 19.870 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.65      | 49.65      | 49.65      |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19344    | 0.19344    | 0.19344    |   0.0 |  0.38
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.42099    | 0.42099    | 0.42099    |   0.0 |  0.84
Other   |            | 0.06147    |            |       |  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:  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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17437.809   -17437.809   -17619.856   -17619.856    352.18242    352.18242    44342.046    44342.046   -1939.6571   -1939.6571 
    2000   -17454.788   -17454.788   -17625.745   -17625.745    330.72838    330.72838    44259.828    44259.828    299.10227    299.10227 
Loop time of 47.095 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.835 ns/day, 13.082 hours/ns, 21.234 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.56      | 46.56      | 46.56      |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13349    | 0.13349    | 0.13349    |   0.0 |  0.28
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.34757    | 0.34757    | 0.34757    |   0.0 |  0.74
Other   |            | 0.05442    |            |       |  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:  890692 ave 890692 max 890692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 890692
Ave neighs/atom = 222.673
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17454.788   -17454.788   -17625.745   -17625.745    330.72838    330.72838    44259.828    44259.828    299.10227    299.10227 
    3000   -17447.349   -17447.349   -17621.872   -17621.872    337.62703    337.62703    44278.236    44278.236    226.76399    226.76399 
Loop time of 47.7671 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.809 ns/day, 13.269 hours/ns, 20.935 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.151     | 47.151     | 47.151     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093662   | 0.093662   | 0.093662   |   0.0 |  0.20
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.42032    | 0.42032    | 0.42032    |   0.0 |  0.88
Other   |            | 0.1017     |            |       |  0.21

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:  891972 ave 891972 max 891972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891972
Ave neighs/atom = 222.993
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17447.349   -17447.349   -17621.872   -17621.872    337.62703    337.62703    44278.236    44278.236    226.76399    226.76399 
    4000   -17450.157   -17450.157    -17622.48    -17622.48     333.3715     333.3715    44290.799    44290.799   -476.22758   -476.22758 
Loop time of 47.4737 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.820 ns/day, 13.187 hours/ns, 21.064 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.018     | 47.018     | 47.018     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13519    | 0.13519    | 0.13519    |   0.0 |  0.28
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.29872    | 0.29872    | 0.29872    |   0.0 |  0.63
Other   |            | 0.02141    |            |       |  0.05

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:  891404 ave 891404 max 891404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891404
Ave neighs/atom = 222.851
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17450.157   -17450.157    -17622.48    -17622.48     333.3715     333.3715    44290.799    44290.799   -476.22758   -476.22758 
    5000   -17450.409   -17450.409    -17624.94    -17624.94    337.64267    337.64267    44255.179    44255.179    631.13139    631.13139 
Loop time of 46.1655 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.872 ns/day, 12.824 hours/ns, 21.661 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.51      | 45.51      | 45.51      |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15325    | 0.15325    | 0.15325    |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40058    | 0.40058    | 0.40058    |   0.0 |  0.87
Other   |            | 0.1014     |            |       |  0.22

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:  891506 ave 891506 max 891506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891506
Ave neighs/atom = 222.876
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 = 333.817886812851, Press = 29.6658362724703
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17450.409   -17450.409    -17624.94    -17624.94    337.64267    337.64267    44255.179    44255.179    631.13139    631.13139 
    6000   -17447.711   -17447.711     -17620.8     -17620.8    334.85147    334.85147    44320.532    44320.532   -1442.6551   -1442.6551 
Loop time of 46.9777 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.839 ns/day, 13.049 hours/ns, 21.287 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.427     | 46.427     | 46.427     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22367    | 0.22367    | 0.22367    |   0.0 |  0.48
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30587    | 0.30587    | 0.30587    |   0.0 |  0.65
Other   |            | 0.02168    |            |       |  0.05

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:  892060 ave 892060 max 892060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892060
Ave neighs/atom = 223.015
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 = 332.584613745952, Press = -44.7037665993315
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17447.711   -17447.711     -17620.8     -17620.8    334.85147    334.85147    44320.532    44320.532   -1442.6551   -1442.6551 
    7000   -17452.388   -17452.388   -17623.123   -17623.123    330.29954    330.29954    44269.889    44269.889     207.0107     207.0107 
Loop time of 45.8508 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.884 ns/day, 12.736 hours/ns, 21.810 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.28      | 45.28      | 45.28      |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17466    | 0.17466    | 0.17466    |   0.0 |  0.38
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.37501    | 0.37501    | 0.37501    |   0.0 |  0.82
Other   |            | 0.02147    |            |       |  0.05

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:  891306 ave 891306 max 891306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891306
Ave neighs/atom = 222.827
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 = 333.209496275757, Press = 36.3634931449926
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17452.388   -17452.388   -17623.123   -17623.123    330.29954    330.29954    44269.889    44269.889     207.0107     207.0107 
    8000   -17449.943   -17449.943   -17622.138   -17622.138     333.1244     333.1244     44252.91     44252.91    1146.4845    1146.4845 
Loop time of 46.1242 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.873 ns/day, 12.812 hours/ns, 21.681 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.51      | 45.51      | 45.51      |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1332     | 0.1332     | 0.1332     |   0.0 |  0.29
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.4195     | 0.4195     | 0.4195     |   0.0 |  0.91
Other   |            | 0.06164    |            |       |  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:  891840 ave 891840 max 891840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891840
Ave neighs/atom = 222.96
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 = 332.940256450567, Press = -15.5134811505573
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17449.943   -17449.943   -17622.138   -17622.138     333.1244     333.1244     44252.91     44252.91    1146.4845    1146.4845 
    9000   -17446.718   -17446.718   -17620.164   -17620.164    335.54417    335.54417     44313.84     44313.84   -1058.2186   -1058.2186 
Loop time of 45.2928 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.908 ns/day, 12.581 hours/ns, 22.079 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.68      | 44.68      | 44.68      |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18666    | 0.18666    | 0.18666    |   0.0 |  0.41
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37498    | 0.37498    | 0.37498    |   0.0 |  0.83
Other   |            | 0.05114    |            |       |  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:  891984 ave 891984 max 891984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891984
Ave neighs/atom = 222.996
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 = 333.309349633254, Press = 0.357059106157373
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17446.718   -17446.718   -17620.164   -17620.164    335.54417    335.54417     44313.84     44313.84   -1058.2186   -1058.2186 
   10000    -17451.95    -17451.95   -17624.976   -17624.976    334.73071    334.73071    44238.536    44238.536    1296.8464    1296.8464 
Loop time of 45.7345 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.889 ns/day, 12.704 hours/ns, 21.865 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.284     | 45.284     | 45.284     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073381   | 0.073381   | 0.073381   |   0.0 |  0.16
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.35566    | 0.35566    | 0.35566    |   0.0 |  0.78
Other   |            | 0.0216     |            |       |  0.05

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:  891258 ave 891258 max 891258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891258
Ave neighs/atom = 222.815
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 = 333.59020908766, Press = -1.81417184100757
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -17451.95    -17451.95   -17624.976   -17624.976    334.73071    334.73071    44238.536    44238.536    1296.8464    1296.8464 
   11000   -17449.993   -17449.993   -17620.523   -17620.523    329.90248    329.90248    44316.673    44316.673   -1297.5807   -1297.5807 
Loop time of 43.6949 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.977 ns/day, 12.137 hours/ns, 22.886 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.063     | 43.063     | 43.063     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072624   | 0.072624   | 0.072624   |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50445    | 0.50445    | 0.50445    |   0.0 |  1.15
Other   |            | 0.05506    |            |       |  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:  892190 ave 892190 max 892190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892190
Ave neighs/atom = 223.048
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 = 333.233482669126, Press = -7.72735623545011
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17449.993   -17449.993   -17620.523   -17620.523    329.90248    329.90248    44316.673    44316.673   -1297.5807   -1297.5807 
   12000   -17450.332   -17450.332   -17622.542   -17622.542    333.15185    333.15185    44275.541    44275.541     128.1139     128.1139 
Loop time of 45.065 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.917 ns/day, 12.518 hours/ns, 22.190 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.485     | 44.485     | 44.485     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1334     | 0.1334     | 0.1334     |   0.0 |  0.30
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38482    | 0.38482    | 0.38482    |   0.0 |  0.85
Other   |            | 0.06142    |            |       |  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:  891252 ave 891252 max 891252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891252
Ave neighs/atom = 222.813
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 = 333.352326726801, Press = 9.21798653563251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17450.332   -17450.332   -17622.542   -17622.542    333.15185    333.15185    44275.541    44275.541     128.1139     128.1139 
   13000   -17454.155   -17454.155   -17623.626   -17623.626    327.85239    327.85239    44248.588    44248.588     938.4489     938.4489 
Loop time of 44.0814 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.960 ns/day, 12.245 hours/ns, 22.685 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    | 43.521     | 43.521     | 43.521     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17315    | 0.17315    | 0.17315    |   0.0 |  0.39
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.32595    | 0.32595    | 0.32595    |   0.0 |  0.74
Other   |            | 0.06134    |            |       |  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:  891894 ave 891894 max 891894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891894
Ave neighs/atom = 222.974
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 = 333.002553220204, Press = -5.15196244235421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17454.155   -17454.155   -17623.626   -17623.626    327.85239    327.85239    44248.588    44248.588     938.4489     938.4489 
   14000   -17450.441   -17450.441   -17620.492   -17620.492    328.97397    328.97397    44298.806    44298.806   -644.02095   -644.02095 
Loop time of 43.3492 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.993 ns/day, 12.041 hours/ns, 23.068 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.829     | 42.829     | 42.829     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072658   | 0.072658   | 0.072658   |   0.0 |  0.17
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.42641    | 0.42641    | 0.42641    |   0.0 |  0.98
Other   |            | 0.02148    |            |       |  0.05

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:  892014 ave 892014 max 892014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892014
Ave neighs/atom = 223.004
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 = 332.985128605296, Press = -0.650958716143235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17450.441   -17450.441   -17620.492   -17620.492    328.97397    328.97397    44298.806    44298.806   -644.02095   -644.02095 
   15000   -17449.978   -17449.978   -17624.108   -17624.108    336.86726    336.86726    44248.201    44248.201     985.7749     985.7749 
Loop time of 43.4255 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.990 ns/day, 12.063 hours/ns, 23.028 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.796     | 42.796     | 42.796     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17324    | 0.17324    | 0.17324    |   0.0 |  0.40
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38478    | 0.38478    | 0.38478    |   0.0 |  0.89
Other   |            | 0.07167    |            |       |  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:  891318 ave 891318 max 891318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891318
Ave neighs/atom = 222.829
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 = 332.9295492556, Press = -0.380747953914191
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17449.978   -17449.978   -17624.108   -17624.108    336.86726    336.86726    44248.201    44248.201     985.7749     985.7749 
   16000   -17456.038   -17456.038   -17625.185   -17625.185    327.22723    327.22723    44312.714    44312.714   -1821.9207   -1821.9207 
Loop time of 44.1404 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.957 ns/day, 12.261 hours/ns, 22.655 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    | 43.7       | 43.7       | 43.7       |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093423   | 0.093423   | 0.093423   |   0.0 |  0.21
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.30545    | 0.30545    | 0.30545    |   0.0 |  0.69
Other   |            | 0.04159    |            |       |  0.09

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:  891858 ave 891858 max 891858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891858
Ave neighs/atom = 222.964
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 = 332.881608106959, Press = -3.7692454116282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17456.038   -17456.038   -17625.185   -17625.185    327.22723    327.22723    44312.714    44312.714   -1821.9207   -1821.9207 
   17000   -17449.016   -17449.016   -17622.954   -17622.954    336.49457    336.49457    44250.821    44250.821    1021.7451    1021.7451 
Loop time of 42.524 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.032 ns/day, 11.812 hours/ns, 23.516 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.004     | 42.004     | 42.004     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093198   | 0.093198   | 0.093198   |   0.0 |  0.22
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.40564    | 0.40564    | 0.40564    |   0.0 |  0.95
Other   |            | 0.0215     |            |       |  0.05

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:  891402 ave 891402 max 891402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891402
Ave neighs/atom = 222.851
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 = 332.808613945688, Press = 10.6608291273025
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17449.016   -17449.016   -17622.954   -17622.954    336.49457    336.49457    44250.821    44250.821    1021.7451    1021.7451 
   18000   -17456.658   -17456.658   -17626.156   -17626.156    327.90375    327.90375     44236.82     44236.82    1158.9167    1158.9167 
Loop time of 41.3102 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.091 ns/day, 11.475 hours/ns, 24.207 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.831     | 40.831     | 40.831     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17356    | 0.17356    | 0.17356    |   0.0 |  0.42
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.26472    | 0.26472    | 0.26472    |   0.0 |  0.64
Other   |            | 0.04118    |            |       |  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:  891940 ave 891940 max 891940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891940
Ave neighs/atom = 222.985
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 = 332.702847765631, Press = -3.9779694040224
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17456.658   -17456.658   -17626.156   -17626.156    327.90375    327.90375     44236.82     44236.82    1158.9167    1158.9167 
   19000    -17446.85    -17446.85   -17619.031   -17619.031    333.09739    333.09739    44324.635    44324.635   -1393.4265   -1393.4265 
Loop time of 39.9741 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.161 ns/day, 11.104 hours/ns, 25.016 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.506     | 39.506     | 39.506     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15291    | 0.15291    | 0.15291    |   0.0 |  0.38
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.29415    | 0.29415    | 0.29415    |   0.0 |  0.74
Other   |            | 0.02141    |            |       |  0.05

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:  892056 ave 892056 max 892056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892056
Ave neighs/atom = 223.014
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 = 332.662389028982, Press = -0.075940956718173
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -17446.85    -17446.85   -17619.031   -17619.031    333.09739    333.09739    44324.635    44324.635   -1393.4265   -1393.4265 
   20000   -17452.672   -17452.672   -17625.441   -17625.441    334.23328    334.23328    44267.352    44267.352    160.61826    160.61826 
Loop time of 36.4555 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.370 ns/day, 10.127 hours/ns, 27.431 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.879     | 35.879     | 35.879     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11156    | 0.11156    | 0.11156    |   0.0 |  0.31
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40284    | 0.40284    | 0.40284    |   0.0 |  1.11
Other   |            | 0.06161    |            |       |  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:  891020 ave 891020 max 891020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891020
Ave neighs/atom = 222.755
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 = 332.706270016624, Press = 0.533919856671585
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17452.672   -17452.672   -17625.441   -17625.441    334.23328    334.23328    44267.352    44267.352    160.61826    160.61826 
   21000   -17450.518   -17450.518   -17618.943   -17618.943    325.82895    325.82895        44288        44288   -66.817135   -66.817135 
Loop time of 38.4247 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.249 ns/day, 10.674 hours/ns, 26.025 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.954     | 37.954     | 37.954     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11365    | 0.11365    | 0.11365    |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31573    | 0.31573    | 0.31573    |   0.0 |  0.82
Other   |            | 0.04178    |            |       |  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:  891850 ave 891850 max 891850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891850
Ave neighs/atom = 222.963
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 = 332.691742875049, Press = -1.626958032574
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17450.518   -17450.518   -17618.943   -17618.943    325.82895    325.82895        44288        44288   -66.817135   -66.817135 
   22000   -17450.641   -17450.641   -17624.884   -17624.884    337.08612    337.08612    44283.443    44283.443   -402.35422   -402.35422 
Loop time of 38.438 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.248 ns/day, 10.677 hours/ns, 26.016 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.852     | 37.852     | 37.852     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12788    | 0.12788    | 0.12788    |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.39671    | 0.39671    | 0.39671    |   0.0 |  1.03
Other   |            | 0.06142    |            |       |  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:  891424 ave 891424 max 891424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891424
Ave neighs/atom = 222.856
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 = 332.666222833164, Press = 4.57519934755394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17450.641   -17450.641   -17624.884   -17624.884    337.08612    337.08612    44283.443    44283.443   -402.35422   -402.35422 
   23000   -17456.444   -17456.444   -17624.125   -17624.125    324.38999    324.38999    44234.808    44234.808    1416.7335    1416.7335 
Loop time of 41.9333 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.060 ns/day, 11.648 hours/ns, 23.847 timesteps/s
43.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.483     | 41.483     | 41.483     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074461   | 0.074461   | 0.074461   |   0.0 |  0.18
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33453    | 0.33453    | 0.33453    |   0.0 |  0.80
Other   |            | 0.04142    |            |       |  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:  891538 ave 891538 max 891538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891538
Ave neighs/atom = 222.885
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 = 332.652597421709, Press = -2.97230514213487
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17456.444   -17456.444   -17624.125   -17624.125    324.38999    324.38999    44234.808    44234.808    1416.7335    1416.7335 
   24000   -17449.315   -17449.315   -17619.719   -17619.719     329.6596     329.6596    44317.097    44317.097   -1251.6422   -1251.6422 
Loop time of 43.1814 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.001 ns/day, 11.995 hours/ns, 23.158 timesteps/s
42.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.621     | 42.621     | 42.621     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13288    | 0.13288    | 0.13288    |   0.0 |  0.31
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3651     | 0.3651     | 0.3651     |   0.0 |  0.85
Other   |            | 0.06258    |            |       |  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:  892256 ave 892256 max 892256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892256
Ave neighs/atom = 223.064
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 = 332.586507210294, Press = -0.104857828652242
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17449.315   -17449.315   -17619.719   -17619.719     329.6596     329.6596    44317.097    44317.097   -1251.6422   -1251.6422 
   25000   -17456.059   -17456.059   -17627.254   -17627.254    331.18797    331.18797    44226.423    44226.423    1385.8086    1385.8086 
Loop time of 43.4346 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.989 ns/day, 12.065 hours/ns, 23.023 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.893     | 42.893     | 42.893     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14312    | 0.14312    | 0.14312    |   0.0 |  0.33
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37756    | 0.37756    | 0.37756    |   0.0 |  0.87
Other   |            | 0.02127    |            |       |  0.05

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:  891134 ave 891134 max 891134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891134
Ave neighs/atom = 222.784
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 = 332.532737724253, Press = 1.37489083318886
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17456.059   -17456.059   -17627.254   -17627.254    331.18797    331.18797    44226.423    44226.423    1385.8086    1385.8086 
   26000   -17451.263   -17451.263   -17620.668   -17620.668    327.72576    327.72576    44287.138    44287.138   -216.80509   -216.80509 
Loop time of 41.3264 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.091 ns/day, 11.480 hours/ns, 24.198 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    | 40.722     | 40.722     | 40.722     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12328    | 0.12328    | 0.12328    |   0.0 |  0.30
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38456    | 0.38456    | 0.38456    |   0.0 |  0.93
Other   |            | 0.09643    |            |       |  0.23

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:  892206 ave 892206 max 892206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 892206
Ave neighs/atom = 223.052
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 = 332.548168303077, Press = -1.3509666662027
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17451.263   -17451.263   -17620.668   -17620.668    327.72576    327.72576    44287.138    44287.138   -216.80509   -216.80509 
   27000   -17451.514   -17451.514   -17622.428   -17622.428    330.64557    330.64557    44290.062    44290.062   -493.42601   -493.42601 
Loop time of 41.7513 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.069 ns/day, 11.598 hours/ns, 23.951 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.413     | 41.413     | 41.413     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092818   | 0.092818   | 0.092818   |   0.0 |  0.22
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.22432    | 0.22432    | 0.22432    |   0.0 |  0.54
Other   |            | 0.02156    |            |       |  0.05

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:  891718 ave 891718 max 891718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891718
Ave neighs/atom = 222.929
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 = 332.569346616997, Press = 0.0203517766364035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17451.514   -17451.514   -17622.428   -17622.428    330.64557    330.64557    44290.062    44290.062   -493.42601   -493.42601 
   28000   -17449.173   -17449.173   -17621.461   -17621.461    333.30256    333.30256    44269.474    44269.474    425.80415    425.80415 
Loop time of 42.4428 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.036 ns/day, 11.790 hours/ns, 23.561 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.014     | 42.014     | 42.014     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092953   | 0.092953   | 0.092953   |   0.0 |  0.22
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.26448    | 0.26448    | 0.26448    |   0.0 |  0.62
Other   |            | 0.07139    |            |       |  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:  891434 ave 891434 max 891434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891434
Ave neighs/atom = 222.858
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 = 332.57803839757, Press = -0.0460985957310869
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17449.173   -17449.173   -17621.461   -17621.461    333.30256    333.30256    44269.474    44269.474    425.80415    425.80415 
   29000   -17451.913   -17451.913    -17624.96    -17624.96    334.77117    334.77117    44272.128    44272.128   -69.022616   -69.022616 
Loop time of 42.7054 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.023 ns/day, 11.863 hours/ns, 23.416 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.043     | 42.043     | 42.043     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14349    | 0.14349    | 0.14349    |   0.0 |  0.34
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43685    | 0.43685    | 0.43685    |   0.0 |  1.02
Other   |            | 0.08158    |            |       |  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:  891702 ave 891702 max 891702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891702
Ave neighs/atom = 222.925
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 = 332.692993802958, Press = -0.313753247884575
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17451.913   -17451.913    -17624.96    -17624.96    334.77117    334.77117    44272.128    44272.128   -69.022616   -69.022616 
   30000   -17446.003   -17446.003   -17623.409   -17623.409    343.20418    343.20418     44310.18     44310.18   -1218.0691   -1218.0691 
Loop time of 43.4232 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.990 ns/day, 12.062 hours/ns, 23.029 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.876     | 42.876     | 42.876     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07332    | 0.07332    | 0.07332    |   0.0 |  0.17
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.45261    | 0.45261    | 0.45261    |   0.0 |  1.04
Other   |            | 0.02103    |            |       |  0.05

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:  891852 ave 891852 max 891852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891852
Ave neighs/atom = 222.963
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 = 332.71934035713, Press = 0.460367494618605
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17446.003   -17446.003   -17623.409   -17623.409    343.20418    343.20418     44310.18     44310.18   -1218.0691   -1218.0691 
   31000    -17451.29    -17451.29   -17624.337   -17624.337    334.77251    334.77251    44240.593    44240.593    1334.1814    1334.1814 
Loop time of 42.2097 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.047 ns/day, 11.725 hours/ns, 23.691 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.59      | 41.59      | 41.59      |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15341    | 0.15341    | 0.15341    |   0.0 |  0.36
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.44512    | 0.44512    | 0.44512    |   0.0 |  1.05
Other   |            | 0.02129    |            |       |  0.05

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:  891314 ave 891314 max 891314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891314
Ave neighs/atom = 222.828
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 = 332.773383536348, Press = -0.767854507525727
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -17451.29    -17451.29   -17624.337   -17624.337    334.77251    334.77251    44240.593    44240.593    1334.1814    1334.1814 
   32000   -17444.923   -17444.923   -17619.399   -17619.399     337.5373     337.5373    44352.839    44352.839     -2524.02     -2524.02 
Loop time of 41.5515 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.079 ns/day, 11.542 hours/ns, 24.067 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    | 41.003     | 41.003     | 41.003     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13669    | 0.13669    | 0.13669    |   0.0 |  0.33
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.35487    | 0.35487    | 0.35487    |   0.0 |  0.85
Other   |            | 0.0566     |            |       |  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:  891960 ave 891960 max 891960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891960
Ave neighs/atom = 222.99
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 = 332.877144843824, Press = -1.38735255318703
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17444.923   -17444.923   -17619.399   -17619.399     337.5373     337.5373    44352.839    44352.839     -2524.02     -2524.02 
   33000    -17450.78    -17450.78    -17621.24    -17621.24    329.76585    329.76585    44252.107    44252.107    1134.1611    1134.1611 
Loop time of 42.1292 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.051 ns/day, 11.703 hours/ns, 23.737 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.55      | 41.55      | 41.55      |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1531     | 0.1531     | 0.1531     |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38493    | 0.38493    | 0.38493    |   0.0 |  0.91
Other   |            | 0.04147    |            |       |  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:  890878 ave 890878 max 890878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 890878
Ave neighs/atom = 222.72
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 = 332.928463356309, Press = 2.22091621647514
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -17450.78    -17450.78    -17621.24    -17621.24    329.76585    329.76585    44252.107    44252.107    1134.1611    1134.1611 
   34000   -17445.029   -17445.029   -17617.957   -17617.957    334.54198    334.54198    44281.502    44281.502    473.80107    473.80107 
Loop time of 41.7186 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.071 ns/day, 11.588 hours/ns, 23.970 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.03      | 41.03      | 41.03      |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17307    | 0.17307    | 0.17307    |   0.0 |  0.41
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.45399    | 0.45399    | 0.45399    |   0.0 |  1.09
Other   |            | 0.06146    |            |       |  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:  891934 ave 891934 max 891934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891934
Ave neighs/atom = 222.983
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 = 333.012318529939, Press = -0.693331680512188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17445.029   -17445.029   -17617.957   -17617.957    334.54198    334.54198    44281.502    44281.502    473.80107    473.80107 
   35000   -17446.953   -17446.953   -17619.315   -17619.315    333.44548    333.44548    44305.041    44305.041   -648.92465   -648.92465 
Loop time of 41.7406 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.070 ns/day, 11.595 hours/ns, 23.957 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.212     | 41.212     | 41.212     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11272    | 0.11272    | 0.11272    |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35471    | 0.35471    | 0.35471    |   0.0 |  0.85
Other   |            | 0.06139    |            |       |  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:  891302 ave 891302 max 891302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 891302
Ave neighs/atom = 222.826
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
44278.9018403536

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0