# 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 3.615000084042549*${_u_distance}
variable latticeconst_converted equal 3.615000084042549*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61500008404255
Lattice spacing in x,y,z = 3.615 3.615 3.615
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.15 36.15 36.15)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000479937 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_MishinMehlPapaconstantopoulos_2001_Cu__MO_346334655118_005
pair_coeff    * * Cu
mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47241.6366698609    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6366698609/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6366698609/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47241.6366698609/(1*1*${_u_distance})
variable      V0_metal equal 47241.6366698609/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47241.6366698609*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47241.6366698609 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.50679
  ghost atom cutoff = 7.50679
  binsize = 3.75339, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.50679
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13987.791   -13987.791       -14160       -14160       333.15       333.15    47241.637    47241.637    3893.5586    3893.5586 
    1000   -13800.465   -13800.465   -13977.244   -13977.244     341.9912     341.9912    47982.959    47982.959    937.52412    937.52412 
Loop time of 32.9143 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.625 ns/day, 9.143 hours/ns, 30.382 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.143     | 32.143     | 32.143     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16324    | 0.16324    | 0.16324    |   0.0 |  0.50
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.52647    | 0.52647    | 0.52647    |   0.0 |  1.60
Other   |            | 0.08191    |            |       |  0.25

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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13800.465   -13800.465   -13977.244   -13977.244     341.9912     341.9912    47982.959    47982.959    937.52412    937.52412 
    2000   -13817.337   -13817.337   -13987.681   -13987.681    329.54258    329.54258    47989.947    47989.947   -630.30705   -630.30705 
Loop time of 34.2776 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.521 ns/day, 9.522 hours/ns, 29.174 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.702     | 33.702     | 33.702     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19456    | 0.19456    | 0.19456    |   0.0 |  0.57
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.35975    | 0.35975    | 0.35975    |   0.0 |  1.05
Other   |            | 0.02163    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8194 ave 8194 max 8194 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:  565972 ave 565972 max 565972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565972
Ave neighs/atom = 141.493
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13817.337   -13817.337   -13987.681   -13987.681    329.54258    329.54258    47989.947    47989.947   -630.30705   -630.30705 
    3000   -13806.479   -13806.479   -13977.416   -13977.416    330.68937    330.68937    48035.359    48035.359   -824.13853   -824.13853 
Loop time of 35.6899 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.421 ns/day, 9.914 hours/ns, 28.019 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.894     | 34.894     | 34.894     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16471    | 0.16471    | 0.16471    |   0.0 |  0.46
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.54885    | 0.54885    | 0.54885    |   0.0 |  1.54
Other   |            | 0.08223    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8191 ave 8191 max 8191 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:  565364 ave 565364 max 565364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565364
Ave neighs/atom = 141.341
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13806.479   -13806.479   -13977.416   -13977.416    330.68937    330.68937    48035.359    48035.359   -824.13853   -824.13853 
    4000   -13817.179   -13817.179   -13985.606   -13985.606    325.83331    325.83331    47969.732    47969.732    229.34734    229.34734 
Loop time of 35.6701 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.422 ns/day, 9.908 hours/ns, 28.035 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.874     | 34.874     | 34.874     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27573    | 0.27573    | 0.27573    |   0.0 |  0.77
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43808    | 0.43808    | 0.43808    |   0.0 |  1.23
Other   |            | 0.08205    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8168 ave 8168 max 8168 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:  566032 ave 566032 max 566032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566032
Ave neighs/atom = 141.508
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13817.179   -13817.179   -13985.606   -13985.606    325.83331    325.83331    47969.732    47969.732    229.34734    229.34734 
    5000   -13806.656   -13806.656   -13981.335   -13981.335    337.92974    337.92974    47957.501    47957.501    1138.6983    1138.6983 
Loop time of 35.1914 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.455 ns/day, 9.775 hours/ns, 28.416 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.368     | 34.368     | 34.368     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19497    | 0.19497    | 0.19497    |   0.0 |  0.55
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.60653    | 0.60653    | 0.60653    |   0.0 |  1.72
Other   |            | 0.02207    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  565408 ave 565408 max 565408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565408
Ave neighs/atom = 141.352
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 = 338.576379910261, Press = -49.3700757070289
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13806.656   -13806.656   -13981.335   -13981.335    337.92974    337.92974    47957.501    47957.501    1138.6983    1138.6983 
    6000   -13815.255   -13815.255   -13983.671   -13983.671    325.81142    325.81142    47984.342    47984.342   -46.381249   -46.381249 
Loop time of 34.1175 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.532 ns/day, 9.477 hours/ns, 29.310 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.37      | 33.37      | 33.37      |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2545     | 0.2545     | 0.2545     |   0.0 |  0.75
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.45105    | 0.45105    | 0.45105    |   0.0 |  1.32
Other   |            | 0.04206    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  566188 ave 566188 max 566188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566188
Ave neighs/atom = 141.547
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 = 333.17367270206, Press = 52.9300118576437
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13815.255   -13815.255   -13983.671   -13983.671    325.81142    325.81142    47984.342    47984.342   -46.381249   -46.381249 
    7000   -13809.037   -13809.037   -13982.056   -13982.056    334.71759    334.71759    48073.517    48073.517   -2447.9237   -2447.9237 
Loop time of 35.0299 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.466 ns/day, 9.731 hours/ns, 28.547 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.231     | 34.231     | 34.231     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11473    | 0.11473    | 0.11473    |   0.0 |  0.33
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.6024     | 0.6024     | 0.6024     |   0.0 |  1.72
Other   |            | 0.08197    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8186 ave 8186 max 8186 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:  565778 ave 565778 max 565778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565778
Ave neighs/atom = 141.445
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 = 333.474069438058, Press = -3.36653183790962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13809.037   -13809.037   -13982.056   -13982.056    334.71759    334.71759    48073.517    48073.517   -2447.9237   -2447.9237 
    8000    -13806.16    -13806.16   -13981.029   -13981.029    338.29569    338.29569    48014.741    48014.741   -532.67464   -532.67464 
Loop time of 34.7288 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.488 ns/day, 9.647 hours/ns, 28.795 timesteps/s
34.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.009     | 34.009     | 34.009     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094686   | 0.094686   | 0.094686   |   0.0 |  0.27
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.57283    | 0.57283    | 0.57283    |   0.0 |  1.65
Other   |            | 0.05193    |            |       |  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:  565356 ave 565356 max 565356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565356
Ave neighs/atom = 141.339
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 = 333.195819667343, Press = -13.6145571704087
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -13806.16    -13806.16   -13981.029   -13981.029    338.29569    338.29569    48014.741    48014.741   -532.67464   -532.67464 
    9000   -13814.755   -13814.755   -13985.677   -13985.677    330.65972    330.65972     47926.52     47926.52    1515.0806    1515.0806 
Loop time of 32.0687 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.694 ns/day, 8.908 hours/ns, 31.183 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.148     | 31.148     | 31.148     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17502    | 0.17502    | 0.17502    |   0.0 |  0.55
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.64145    | 0.64145    | 0.64145    |   0.0 |  2.00
Other   |            | 0.1038     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8180 ave 8180 max 8180 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:  565770 ave 565770 max 565770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565770
Ave neighs/atom = 141.442
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 = 333.319308636239, Press = -3.23282382436363
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13814.755   -13814.755   -13985.677   -13985.677    330.65972    330.65972     47926.52     47926.52    1515.0806    1515.0806 
   10000   -13803.409   -13803.409   -13978.229   -13978.229    338.20117    338.20117    47973.017    47973.017    1018.1031    1018.1031 
Loop time of 32.9699 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.621 ns/day, 9.158 hours/ns, 30.331 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.145     | 32.145     | 32.145     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094456   | 0.094456   | 0.094456   |   0.0 |  0.29
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.62839    | 0.62839    | 0.62839    |   0.0 |  1.91
Other   |            | 0.1021     |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 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:  566122 ave 566122 max 566122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566122
Ave neighs/atom = 141.53
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 = 333.590348513843, Press = 4.99423838351048
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13803.409   -13803.409   -13978.229   -13978.229    338.20117    338.20117    47973.017    47973.017    1018.1031    1018.1031 
   11000   -13811.734   -13811.734   -13983.051   -13983.051    331.42295    331.42295    48011.657    48011.657   -703.93807   -703.93807 
Loop time of 33.3122 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.594 ns/day, 9.253 hours/ns, 30.019 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.416     | 32.416     | 32.416     |   0.0 | 97.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24502    | 0.24502    | 0.24502    |   0.0 |  0.74
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.54942    | 0.54942    | 0.54942    |   0.0 |  1.65
Other   |            | 0.1018     |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8190 ave 8190 max 8190 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:  566142 ave 566142 max 566142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566142
Ave neighs/atom = 141.536
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 = 333.684753749474, Press = 3.32242337904013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13811.734   -13811.734   -13983.051   -13983.051    331.42295    331.42295    48011.657    48011.657   -703.93807   -703.93807 
   12000   -13812.756   -13812.756   -13986.506   -13986.506    336.13178    336.13178    48021.828    48021.828   -1334.9238   -1334.9238 
Loop time of 33.5133 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.578 ns/day, 9.309 hours/ns, 29.839 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    | 32.885     | 32.885     | 32.885     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11431    | 0.11431    | 0.11431    |   0.0 |  0.34
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.45145    | 0.45145    | 0.45145    |   0.0 |  1.35
Other   |            | 0.06197    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8192 ave 8192 max 8192 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:  565754 ave 565754 max 565754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565754
Ave neighs/atom = 141.439
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 = 333.774472571687, Press = -5.3743642794809
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13812.756   -13812.756   -13986.506   -13986.506    336.13178    336.13178    48021.828    48021.828   -1334.9238   -1334.9238 
   13000    -13814.69    -13814.69   -13986.461   -13986.461    332.30141    332.30141    47923.087    47923.087    1540.3072    1540.3072 
Loop time of 31.6874 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.727 ns/day, 8.802 hours/ns, 31.558 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.989     | 30.989     | 30.989     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094616   | 0.094616   | 0.094616   |   0.0 |  0.30
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.54156    | 0.54156    | 0.54156    |   0.0 |  1.71
Other   |            | 0.06198    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  565310 ave 565310 max 565310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565310
Ave neighs/atom = 141.327
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 = 333.683435671533, Press = -7.44939014605569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -13814.69    -13814.69   -13986.461   -13986.461    332.30141    332.30141    47923.087    47923.087    1540.3072    1540.3072 
   14000   -13810.433   -13810.433   -13984.003   -13984.003    335.78239    335.78239    47929.165    47929.165    1656.3447    1656.3447 
Loop time of 32.1692 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.686 ns/day, 8.936 hours/ns, 31.086 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.42      | 31.42      | 31.42      |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11484    | 0.11484    | 0.11484    |   0.0 |  0.36
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.59245    | 0.59245    | 0.59245    |   0.0 |  1.84
Other   |            | 0.04205    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8188 ave 8188 max 8188 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:  565920 ave 565920 max 565920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565920
Ave neighs/atom = 141.48
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 = 333.612448883166, Press = 5.56078177093645
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13810.433   -13810.433   -13984.003   -13984.003    335.78239    335.78239    47929.165    47929.165    1656.3447    1656.3447 
   15000   -13810.722   -13810.722   -13985.773   -13985.773    338.64837    338.64837    48003.136    48003.136   -690.16749   -690.16749 
Loop time of 33.1103 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.609 ns/day, 9.197 hours/ns, 30.202 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.437     | 32.437     | 32.437     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12977    | 0.12977    | 0.12977    |   0.0 |  0.39
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.50124    | 0.50124    | 0.50124    |   0.0 |  1.51
Other   |            | 0.04215    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8186 ave 8186 max 8186 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:  566382 ave 566382 max 566382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566382
Ave neighs/atom = 141.595
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 = 333.494057273049, Press = 2.63985251576353
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13810.722   -13810.722   -13985.773   -13985.773    338.64837    338.64837    48003.136    48003.136   -690.16749   -690.16749 
   16000     -13808.2     -13808.2   -13981.227   -13981.227     334.7326     334.7326    48015.789    48015.789   -589.63784   -589.63784 
Loop time of 32.4976 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.659 ns/day, 9.027 hours/ns, 30.772 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.788     | 31.788     | 31.788     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1946     | 0.1946     | 0.1946     |   0.0 |  0.60
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.43302    | 0.43302    | 0.43302    |   0.0 |  1.33
Other   |            | 0.08181    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8185 ave 8185 max 8185 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:  565786 ave 565786 max 565786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565786
Ave neighs/atom = 141.446
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 = 333.312187493616, Press = 1.04146237990701
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000     -13808.2     -13808.2   -13981.227   -13981.227     334.7326     334.7326    48015.789    48015.789   -589.63784   -589.63784 
   17000    -13814.07    -13814.07   -13983.663   -13983.663    328.08927    328.08927    47982.963    47982.963   -6.6804797   -6.6804797 
Loop time of 32.7399 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.639 ns/day, 9.094 hours/ns, 30.544 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.112     | 32.112     | 32.112     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11464    | 0.11464    | 0.11464    |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.49128    | 0.49128    | 0.49128    |   0.0 |  1.50
Other   |            | 0.02175    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8181 ave 8181 max 8181 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:  565514 ave 565514 max 565514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565514
Ave neighs/atom = 141.379
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 = 333.342473274948, Press = -2.13347462808212
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13814.07    -13814.07   -13983.663   -13983.663    328.08927    328.08927    47982.963    47982.963   -6.6804797   -6.6804797 
   18000   -13810.757   -13810.757   -13982.765   -13982.765    332.76105    332.76105     47947.15     47947.15    1196.3515    1196.3515 
Loop time of 31.7655 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.720 ns/day, 8.824 hours/ns, 31.481 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.088     | 31.088     | 31.088     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24503    | 0.24503    | 0.24503    |   0.0 |  0.77
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39083    | 0.39083    | 0.39083    |   0.0 |  1.23
Other   |            | 0.0418     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8193 ave 8193 max 8193 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:  565716 ave 565716 max 565716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565716
Ave neighs/atom = 141.429
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 = 333.28283645554, Press = -3.29141279569351
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13810.757   -13810.757   -13982.765   -13982.765    332.76105    332.76105     47947.15     47947.15    1196.3515    1196.3515 
   19000   -13807.156   -13807.156   -13981.641   -13981.641    337.55253    337.55253    47922.383    47922.383    2091.8067    2091.8067 
Loop time of 32.9935 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.619 ns/day, 9.165 hours/ns, 30.309 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.295     | 32.295     | 32.295     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19495    | 0.19495    | 0.19495    |   0.0 |  0.59
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.44134    | 0.44134    | 0.44134    |   0.0 |  1.34
Other   |            | 0.06185    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8185 ave 8185 max 8185 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:  566286 ave 566286 max 566286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566286
Ave neighs/atom = 141.571
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 = 333.260656127664, Press = 4.08132439360226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13807.156   -13807.156   -13981.641   -13981.641    337.55253    337.55253    47922.383    47922.383    2091.8067    2091.8067 
   20000   -13813.121   -13813.121   -13984.682   -13984.682    331.89635    331.89635    48027.846    48027.846   -1311.2334   -1311.2334 
Loop time of 33.0523 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.614 ns/day, 9.181 hours/ns, 30.255 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.304     | 32.304     | 32.304     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15494    | 0.15494    | 0.15494    |   0.0 |  0.47
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.54085    | 0.54085    | 0.54085    |   0.0 |  1.64
Other   |            | 0.05231    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8185 ave 8185 max 8185 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:  566316 ave 566316 max 566316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566316
Ave neighs/atom = 141.579
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 = 333.288112364691, Press = 1.65768414208583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13813.121   -13813.121   -13984.682   -13984.682    331.89635    331.89635    48027.846    48027.846   -1311.2334   -1311.2334 
   21000   -13812.634   -13812.634   -13985.351   -13985.351    334.13449    334.13449    47997.369    47997.369   -518.05618   -518.05618 
Loop time of 31.914 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.707 ns/day, 8.865 hours/ns, 31.334 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.326     | 31.326     | 31.326     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1549     | 0.1549     | 0.1549     |   0.0 |  0.49
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.39108    | 0.39108    | 0.39108    |   0.0 |  1.23
Other   |            | 0.04199    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8190 ave 8190 max 8190 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:  565184 ave 565184 max 565184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565184
Ave neighs/atom = 141.296
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 = 333.153410120118, Press = -1.03863189763274
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13812.634   -13812.634   -13985.351   -13985.351    334.13449    334.13449    47997.369    47997.369   -518.05618   -518.05618 
   22000   -13812.619   -13812.619   -13985.719   -13985.719    334.87404    334.87404     47957.61     47957.61    586.94455    586.94455 
Loop time of 32.9162 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.625 ns/day, 9.143 hours/ns, 30.380 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.164     | 32.164     | 32.164     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19689    | 0.19689    | 0.19689    |   0.0 |  0.60
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49318    | 0.49318    | 0.49318    |   0.0 |  1.50
Other   |            | 0.06196    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8180 ave 8180 max 8180 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:  565384 ave 565384 max 565384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565384
Ave neighs/atom = 141.346
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 = 333.172065658868, Press = -1.90607662798314
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13812.619   -13812.619   -13985.719   -13985.719    334.87404    334.87404     47957.61     47957.61    586.94455    586.94455 
   23000   -13809.589   -13809.589   -13983.249   -13983.249    335.95693    335.95693    47983.347    47983.347    161.47298    161.47298 
Loop time of 32.3524 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.671 ns/day, 8.987 hours/ns, 30.910 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.74      | 31.74      | 31.74      |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13544    | 0.13544    | 0.13544    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43379    | 0.43379    | 0.43379    |   0.0 |  1.34
Other   |            | 0.04272    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8187 ave 8187 max 8187 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:  566030 ave 566030 max 566030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566030
Ave neighs/atom = 141.507
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 = 333.04583523529, Press = 0.557077141286482
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13809.589   -13809.589   -13983.249   -13983.249    335.95693    335.95693    47983.347    47983.347    161.47298    161.47298 
   24000   -13808.936   -13808.936   -13984.806   -13984.806    340.23404    340.23404    48011.391    48011.391   -744.00019   -744.00019 
Loop time of 32.1888 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.684 ns/day, 8.941 hours/ns, 31.067 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.663     | 31.663     | 31.663     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11449    | 0.11449    | 0.11449    |   0.0 |  0.36
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.36944    | 0.36944    | 0.36944    |   0.0 |  1.15
Other   |            | 0.04166    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  565546 ave 565546 max 565546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565546
Ave neighs/atom = 141.387
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 = 332.972813344185, Press = 0.82584789163095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13808.936   -13808.936   -13984.806   -13984.806    340.23404    340.23404    48011.391    48011.391   -744.00019   -744.00019 
   25000   -13807.891   -13807.891   -13982.403   -13982.403    337.60372    337.60372    48054.931    48054.931    -1839.066    -1839.066 
Loop time of 30.9252 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.794 ns/day, 8.590 hours/ns, 32.336 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    | 30.25      | 30.25      | 30.25      |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095145   | 0.095145   | 0.095145   |   0.0 |  0.31
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.53772    | 0.53772    | 0.53772    |   0.0 |  1.74
Other   |            | 0.04192    |            |       |  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:  565120 ave 565120 max 565120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565120
Ave neighs/atom = 141.28
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 = 332.952076092475, Press = -1.13537201074234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13807.891   -13807.891   -13982.403   -13982.403    337.60372    337.60372    48054.931    48054.931    -1839.066    -1839.066 
   26000   -13813.828   -13813.828   -13983.123   -13983.123    327.51205    327.51205     47954.57     47954.57    904.95493    904.95493 
Loop time of 31.957 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.704 ns/day, 8.877 hours/ns, 31.292 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.374     | 31.374     | 31.374     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12886    | 0.12886    | 0.12886    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37044    | 0.37044    | 0.37044    |   0.0 |  1.16
Other   |            | 0.08318    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8189 ave 8189 max 8189 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:  565192 ave 565192 max 565192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565192
Ave neighs/atom = 141.298
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 = 332.9863449387, Press = -3.74538088253502
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13813.828   -13813.828   -13983.123   -13983.123    327.51205    327.51205     47954.57     47954.57    904.95493    904.95493 
   27000   -13806.548   -13806.548   -13980.912   -13980.912    337.31871    337.31871    47945.423    47945.423    1532.8483    1532.8483 
Loop time of 31.6401 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.731 ns/day, 8.789 hours/ns, 31.605 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.001     | 31.001     | 31.001     |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11447    | 0.11447    | 0.11447    |   0.0 |  0.36
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.46213    | 0.46213    | 0.46213    |   0.0 |  1.46
Other   |            | 0.06198    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8182 ave 8182 max 8182 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:  566070 ave 566070 max 566070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566070
Ave neighs/atom = 141.518
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 = 333.124177342809, Press = 0.882471664489886
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13806.548   -13806.548   -13980.912   -13980.912    337.31871    337.31871    47945.423    47945.423    1532.8483    1532.8483 
   28000   -13814.732   -13814.732   -13985.173   -13985.173    329.73001    329.73001    47973.878    47973.878    134.21326    134.21326 
Loop time of 31.6485 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.730 ns/day, 8.791 hours/ns, 31.597 timesteps/s
37.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.03      | 31.03      | 31.03      |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13499    | 0.13499    | 0.13499    |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.44151    | 0.44151    | 0.44151    |   0.0 |  1.40
Other   |            | 0.04205    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8190 ave 8190 max 8190 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:  566374 ave 566374 max 566374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 566374
Ave neighs/atom = 141.594
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 = 333.086479328106, Press = 2.14303522306391
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13814.732   -13814.732   -13985.173   -13985.173    329.73001    329.73001    47973.878    47973.878    134.21326    134.21326 
   29000   -13813.387   -13813.387   -13983.636   -13983.636    329.35725    329.35725    48010.625    48010.625   -732.91337   -732.91337 
Loop time of 31.0696 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.781 ns/day, 8.630 hours/ns, 32.186 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    | 30.422     | 30.422     | 30.422     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15438    | 0.15438    | 0.15438    |   0.0 |  0.50
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41168    | 0.41168    | 0.41168    |   0.0 |  1.33
Other   |            | 0.08172    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8185 ave 8185 max 8185 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:  565898 ave 565898 max 565898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 565898
Ave neighs/atom = 141.475
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
47985.8670703545

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0