# 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 = 0.000495911 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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   -14018.806   -14018.806       -14160       -14160       273.15       273.15    47241.637    47241.637     3192.327     3192.327 
    1000   -13866.504   -13866.504   -14010.251   -14010.251    278.08775    278.08775    47843.007    47843.007    799.75464    799.75464 
Loop time of 33.165 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.605 ns/day, 9.212 hours/ns, 30.152 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.422     | 32.422     | 32.422     |   0.0 | 97.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15422    | 0.15422    | 0.15422    |   0.0 |  0.46
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.52715    | 0.52715    | 0.52715    |   0.0 |  1.59
Other   |            | 0.06194    |            |       |  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:  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   -13866.504   -13866.504   -14010.251   -14010.251    278.08775    278.08775    47843.007    47843.007    799.75464    799.75464 
    2000   -13879.014   -13879.014   -14017.851   -14017.851    268.59091    268.59091    47864.623    47864.623   -844.98366   -844.98366 
Loop time of 34.6634 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.493 ns/day, 9.629 hours/ns, 28.849 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    | 33.968     | 33.968     | 33.968     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11418    | 0.11418    | 0.11418    |   0.0 |  0.33
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.53923    | 0.53923    | 0.53923    |   0.0 |  1.56
Other   |            | 0.04212    |            |       |  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:  564832 ave 564832 max 564832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564832
Ave neighs/atom = 141.208
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   -13879.014   -13879.014   -14017.851   -14017.851    268.59091    268.59091    47864.623    47864.623   -844.98366   -844.98366 
    3000   -13871.422   -13871.422   -14009.462   -14009.462    267.04816    267.04816    47863.411    47863.411    118.29598    118.29598 
Loop time of 35.0517 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.465 ns/day, 9.737 hours/ns, 28.529 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.329     | 34.329     | 34.329     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21512    | 0.21512    | 0.21512    |   0.0 |  0.61
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.40556    | 0.40556    | 0.40556    |   0.0 |  1.16
Other   |            | 0.102      |            |       |  0.29

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:  564282 ave 564282 max 564282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564282
Ave neighs/atom = 141.071
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   -13871.422   -13871.422   -14009.462   -14009.462    267.04816    267.04816    47863.411    47863.411    118.29598    118.29598 
    4000   -13878.919   -13878.919   -14017.218   -14017.218    267.54916    267.54916    47854.516    47854.516   -434.94376   -434.94376 
Loop time of 34.5337 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.502 ns/day, 9.593 hours/ns, 28.957 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    | 33.869     | 33.869     | 33.869     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12571    | 0.12571    | 0.12571    |   0.0 |  0.36
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.43638    | 0.43638    | 0.43638    |   0.0 |  1.26
Other   |            | 0.1023     |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8184 ave 8184 max 8184 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:  564956 ave 564956 max 564956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564956
Ave neighs/atom = 141.239
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   -13878.919   -13878.919   -14017.218   -14017.218    267.54916    267.54916    47854.516    47854.516   -434.94376   -434.94376 
    5000   -13871.638   -13871.638   -14011.158   -14011.158     269.9094     269.9094    47844.691    47844.691    542.93352    542.93352 
Loop time of 34.4403 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.509 ns/day, 9.567 hours/ns, 29.036 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.688     | 33.688     | 33.688     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15505    | 0.15505    | 0.15505    |   0.0 |  0.45
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.49907    | 0.49907    | 0.49907    |   0.0 |  1.45
Other   |            | 0.09777    |            |       |  0.28

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:  564132 ave 564132 max 564132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564132
Ave neighs/atom = 141.033
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 = 276.853715142355, Press = 195.806326741458
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   -13871.638   -13871.638   -14011.158   -14011.158     269.9094     269.9094    47844.691    47844.691    542.93352    542.93352 
    6000   -13877.009   -13877.009   -14018.488   -14018.488    273.70068    273.70068    47792.045    47792.045    1309.8471    1309.8471 
Loop time of 34.9473 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.472 ns/day, 9.708 hours/ns, 28.614 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.076     | 34.076     | 34.076     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25669    | 0.25669    | 0.25669    |   0.0 |  0.73
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.53258    | 0.53258    | 0.53258    |   0.0 |  1.52
Other   |            | 0.08195    |            |       |  0.23

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:  564892 ave 564892 max 564892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564892
Ave neighs/atom = 141.223
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 = 273.048570545557, Press = 8.47914845232265
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   -13877.009   -13877.009   -14018.488   -14018.488    273.70068    273.70068    47792.045    47792.045    1309.8471    1309.8471 
    7000    -13873.78    -13873.78   -14016.862   -14016.862    276.80226    276.80226    47844.979    47844.979    12.459733    12.459733 
Loop time of 34.7079 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.489 ns/day, 9.641 hours/ns, 28.812 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         | 34         | 34         |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1544     | 0.1544     | 0.1544     |   0.0 |  0.44
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51136    | 0.51136    | 0.51136    |   0.0 |  1.47
Other   |            | 0.04211    |            |       |  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:  564804 ave 564804 max 564804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564804
Ave neighs/atom = 141.201
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 = 273.383049360366, Press = -33.4963027471217
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    -13873.78    -13873.78   -14016.862   -14016.862    276.80226    276.80226    47844.979    47844.979    12.459733    12.459733 
    8000   -13875.931   -13875.931   -14017.132   -14017.132    273.16399    273.16399    47902.294    47902.294   -1738.7263   -1738.7263 
Loop time of 35.1158 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.460 ns/day, 9.754 hours/ns, 28.477 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.454     | 34.454     | 34.454     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19468    | 0.19468    | 0.19468    |   0.0 |  0.55
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.42544    | 0.42544    | 0.42544    |   0.0 |  1.21
Other   |            | 0.04194    |            |       |  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:  564402 ave 564402 max 564402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564402
Ave neighs/atom = 141.101
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 = 272.882354709937, Press = -2.51861498389912
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   -13875.931   -13875.931   -14017.132   -14017.132    273.16399    273.16399    47902.294    47902.294   -1738.7263   -1738.7263 
    9000   -13875.891   -13875.891   -14015.444   -14015.444    269.97299    269.97299    47881.351    47881.351   -1026.8239   -1026.8239 
Loop time of 35.3675 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.443 ns/day, 9.824 hours/ns, 28.275 timesteps/s
33.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.58      | 34.58      | 34.58      |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13485    | 0.13485    | 0.13485    |   0.0 |  0.38
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.61074    | 0.61074    | 0.61074    |   0.0 |  1.73
Other   |            | 0.04201    |            |       |  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:  564144 ave 564144 max 564144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564144
Ave neighs/atom = 141.036
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 = 272.96082487585, Press = 7.55584111198197
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   -13875.891   -13875.891   -14015.444   -14015.444    269.97299    269.97299    47881.351    47881.351   -1026.8239   -1026.8239 
   10000   -13873.962   -13873.962    -14015.21    -14015.21     273.2557     273.2557    47823.818    47823.818    776.19609    776.19609 
Loop time of 32.9982 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.618 ns/day, 9.166 hours/ns, 30.305 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.178     | 32.178     | 32.178     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23466    | 0.23466    | 0.23466    |   0.0 |  0.71
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.4624     | 0.4624     | 0.4624     |   0.0 |  1.40
Other   |            | 0.1233     |            |       |  0.37

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:  564506 ave 564506 max 564506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564506
Ave neighs/atom = 141.126
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 = 272.945803494801, Press = 4.04804645648059
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   -13873.962   -13873.962    -14015.21    -14015.21     273.2557     273.2557    47823.818    47823.818    776.19609    776.19609 
   11000    -13877.76    -13877.76   -14017.875   -14017.875    271.06235    271.06235    47802.372    47802.372    1057.6904    1057.6904 
Loop time of 33.7893 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.557 ns/day, 9.386 hours/ns, 29.595 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.022     | 33.022     | 33.022     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19465    | 0.19465    | 0.19465    |   0.0 |  0.58
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51084    | 0.51084    | 0.51084    |   0.0 |  1.51
Other   |            | 0.06197    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564440 ave 564440 max 564440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564440
Ave neighs/atom = 141.11
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 = 272.811442568843, Press = 0.815245015964328
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    -13877.76    -13877.76   -14017.875   -14017.875    271.06235    271.06235    47802.372    47802.372    1057.6904    1057.6904 
   12000   -13876.401   -13876.401   -14018.506   -14018.506     274.9126     274.9126    47830.225    47830.225    291.68277    291.68277 
Loop time of 32.3911 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.667 ns/day, 8.998 hours/ns, 30.873 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    | 31.85      | 31.85      | 31.85      |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11448    | 0.11448    | 0.11448    |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.3848     | 0.3848     | 0.3848     |   0.0 |  1.19
Other   |            | 0.04189    |            |       |  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:  564410 ave 564410 max 564410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564410
Ave neighs/atom = 141.102
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 = 272.986239412051, Press = -4.11719246466211
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   -13876.401   -13876.401   -14018.506   -14018.506     274.9126     274.9126    47830.225    47830.225    291.68277    291.68277 
   13000   -13871.553   -13871.553   -14015.259   -14015.259    278.00811    278.00811    47943.687    47943.687   -2738.4377   -2738.4377 
Loop time of 32.0302 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.697 ns/day, 8.897 hours/ns, 31.221 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    | 31.403     | 31.403     | 31.403     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13435    | 0.13435    | 0.13435    |   0.0 |  0.42
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.45041    | 0.45041    | 0.45041    |   0.0 |  1.41
Other   |            | 0.04202    |            |       |  0.13

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:  564280 ave 564280 max 564280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564280
Ave neighs/atom = 141.07
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 = 273.086844530739, Press = -2.27554305533172
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   -13871.553   -13871.553   -14015.259   -14015.259    278.00811    278.00811    47943.687    47943.687   -2738.4377   -2738.4377 
   14000   -13875.546   -13875.546   -14017.459   -14017.459    274.53944    274.53944    47881.535    47881.535   -1126.7252   -1126.7252 
Loop time of 32.2866 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.676 ns/day, 8.969 hours/ns, 30.973 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.608     | 31.608     | 31.608     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054466   | 0.054466   | 0.054466   |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.56219    | 0.56219    | 0.56219    |   0.0 |  1.74
Other   |            | 0.06208    |            |       |  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:  564126 ave 564126 max 564126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564126
Ave neighs/atom = 141.031
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 = 273.254410570695, Press = 7.3162164656099
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   -13875.546   -13875.546   -14017.459   -14017.459    274.53944    274.53944    47881.535    47881.535   -1126.7252   -1126.7252 
   15000   -13872.015   -13872.015   -14016.882   -14016.882    280.25437    280.25437    47822.998    47822.998    686.68217    686.68217 
Loop time of 31.826 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.715 ns/day, 8.841 hours/ns, 31.421 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    | 31.144     | 31.144     | 31.144     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11468    | 0.11468    | 0.11468    |   0.0 |  0.36
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.54492    | 0.54492    | 0.54492    |   0.0 |  1.71
Other   |            | 0.02226    |            |       |  0.07

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:  564196 ave 564196 max 564196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564196
Ave neighs/atom = 141.049
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.279886665297, Press = 1.8769864192314
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   -13872.015   -13872.015   -14016.882   -14016.882    280.25437    280.25437    47822.998    47822.998    686.68217    686.68217 
   16000   -13875.928   -13875.928   -14017.973   -14017.973    274.79541    274.79541    47818.919    47818.919     590.5296     590.5296 
Loop time of 30.47 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.836 ns/day, 8.464 hours/ns, 32.819 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.892     | 29.892     | 29.892     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14465    | 0.14465    | 0.14465    |   0.0 |  0.47
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.39119    | 0.39119    | 0.39119    |   0.0 |  1.28
Other   |            | 0.04181    |            |       |  0.14

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:  564324 ave 564324 max 564324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564324
Ave neighs/atom = 141.081
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 = 273.257399408201, Press = -1.05136415928506
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   -13875.928   -13875.928   -14017.973   -14017.973    274.79541    274.79541    47818.919    47818.919     590.5296     590.5296 
   17000   -13878.156   -13878.156   -14017.558   -14017.558    269.68147    269.68147    47869.466    47869.466   -885.05225   -885.05225 
Loop time of 32.2936 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.675 ns/day, 8.970 hours/ns, 30.966 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    | 31.669     | 31.669     | 31.669     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19453    | 0.19453    | 0.19453    |   0.0 |  0.60
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.40777    | 0.40777    | 0.40777    |   0.0 |  1.26
Other   |            | 0.02205    |            |       |  0.07

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:  564448 ave 564448 max 564448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564448
Ave neighs/atom = 141.112
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 = 273.251904399762, Press = -2.00843874244548
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   -13878.156   -13878.156   -14017.558   -14017.558    269.68147    269.68147    47869.466    47869.466   -885.05225   -885.05225 
   18000    -13873.73    -13873.73   -14014.025   -14014.025    271.40839    271.40839    47904.035    47904.035   -1536.7026   -1536.7026 
Loop time of 32.2961 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.675 ns/day, 8.971 hours/ns, 30.963 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    | 31.385     | 31.385     | 31.385     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13456    | 0.13456    | 0.13456    |   0.0 |  0.42
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.71454    | 0.71454    | 0.71454    |   0.0 |  2.21
Other   |            | 0.06228    |            |       |  0.19

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:  564216 ave 564216 max 564216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564216
Ave neighs/atom = 141.054
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 = 273.149695696382, Press = 1.55405031097059
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    -13873.73    -13873.73   -14014.025   -14014.025    271.40839    271.40839    47904.035    47904.035   -1536.7026   -1536.7026 
   19000   -13875.157   -13875.157   -14018.111   -14018.111    276.55375    276.55375    47823.375    47823.375    506.74204    506.74204 
Loop time of 33.3813 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.588 ns/day, 9.273 hours/ns, 29.957 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.507     | 32.507     | 32.507     |   0.0 | 97.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21521    | 0.21521    | 0.21521    |   0.0 |  0.64
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.59663    | 0.59663    | 0.59663    |   0.0 |  1.79
Other   |            | 0.06233    |            |       |  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:  564334 ave 564334 max 564334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564334
Ave neighs/atom = 141.083
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 = 273.080681276846, Press = 6.32890356341308
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   -13875.157   -13875.157   -14018.111   -14018.111    276.55375    276.55375    47823.375    47823.375    506.74204    506.74204 
   20000   -13874.298   -13874.298   -14014.986   -14014.986    272.17194    272.17194    47786.908    47786.908    1823.2932    1823.2932 
Loop time of 31.278 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.762 ns/day, 8.688 hours/ns, 31.971 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    | 30.673     | 30.673     | 30.673     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084445   | 0.084445   | 0.084445   |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44258    | 0.44258    | 0.44258    |   0.0 |  1.41
Other   |            | 0.07822    |            |       |  0.25

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:  564648 ave 564648 max 564648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564648
Ave neighs/atom = 141.162
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 = 272.978469975563, Press = 1.29564311811333
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   -13874.298   -13874.298   -14014.986   -14014.986    272.17194    272.17194    47786.908    47786.908    1823.2932    1823.2932 
   21000   -13878.315   -13878.315   -14018.184   -14018.184    270.58496    270.58496    47827.805    47827.805     342.6241     342.6241 
Loop time of 31.8301 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.714 ns/day, 8.842 hours/ns, 31.417 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    | 31.204     | 31.204     | 31.204     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11322    | 0.11322    | 0.11322    |   0.0 |  0.36
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.45086    | 0.45086    | 0.45086    |   0.0 |  1.42
Other   |            | 0.06173    |            |       |  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:  564916 ave 564916 max 564916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564916
Ave neighs/atom = 141.229
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 = 272.974239224767, Press = -1.78498456922789
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   -13878.315   -13878.315   -14018.184   -14018.184    270.58496    270.58496    47827.805    47827.805     342.6241     342.6241 
   22000   -13873.294   -13873.294   -14016.044   -14016.044    276.15903    276.15903    47906.588    47906.588   -1716.5088   -1716.5088 
Loop time of 31.9723 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.702 ns/day, 8.881 hours/ns, 31.277 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    | 31.313     | 31.313     | 31.313     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13451    | 0.13451    | 0.13451    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41253    | 0.41253    | 0.41253    |   0.0 |  1.29
Other   |            | 0.112      |            |       |  0.35

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:  564422 ave 564422 max 564422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564422
Ave neighs/atom = 141.106
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 = 272.90631585196, Press = -0.852159155729722
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   -13873.294   -13873.294   -14016.044   -14016.044    276.15903    276.15903    47906.588    47906.588   -1716.5088   -1716.5088 
   23000   -13878.207   -13878.207   -14016.632   -14016.632    267.79152    267.79152    47869.364    47869.364   -820.90885   -820.90885 
Loop time of 31.08 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.780 ns/day, 8.633 hours/ns, 32.175 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    | 30.382     | 30.382     | 30.382     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10375    | 0.10375    | 0.10375    |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.5119     | 0.5119     | 0.5119     |   0.0 |  1.65
Other   |            | 0.08225    |            |       |  0.26

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:  564010 ave 564010 max 564010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564010
Ave neighs/atom = 141.002
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 = 272.858954234639, Press = 1.70349868117602
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   -13878.207   -13878.207   -14016.632   -14016.632    267.79152    267.79152    47869.364    47869.364   -820.90885   -820.90885 
   24000   -13872.824   -13872.824   -14016.173   -14016.173    277.32011    277.32011     47831.67     47831.67    453.22336    453.22336 
Loop time of 31.4368 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.748 ns/day, 8.732 hours/ns, 31.810 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.734     | 30.734     | 30.734     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13407    | 0.13407    | 0.13407    |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49276    | 0.49276    | 0.49276    |   0.0 |  1.57
Other   |            | 0.0756     |            |       |  0.24

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:  564380 ave 564380 max 564380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564380
Ave neighs/atom = 141.095
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 = 272.86812462002, Press = 1.5565468347578
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   -13872.824   -13872.824   -14016.173   -14016.173    277.32011    277.32011     47831.67     47831.67    453.22336    453.22336 
   25000   -13872.358   -13872.358   -14014.233   -14014.233    274.46567    274.46567    47837.479    47837.479    449.25015    449.25015 
Loop time of 32.625 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.648 ns/day, 9.062 hours/ns, 30.651 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    | 32.007     | 32.007     | 32.007     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15428    | 0.15428    | 0.15428    |   0.0 |  0.47
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42152    | 0.42152    | 0.42152    |   0.0 |  1.29
Other   |            | 0.04185    |            |       |  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:  564550 ave 564550 max 564550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564550
Ave neighs/atom = 141.137
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 = 272.952585691456, Press = 0.557968203345067
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   -13872.358   -13872.358   -14014.233   -14014.233    274.46567    274.46567    47837.479    47837.479    449.25015    449.25015 
   26000   -13876.126   -13876.126   -14015.269   -14015.269    269.18049    269.18049    47844.274    47844.274    137.93398    137.93398 
Loop time of 31.4895 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.744 ns/day, 8.747 hours/ns, 31.757 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    | 30.841     | 30.841     | 30.841     |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17476    | 0.17476    | 0.17476    |   0.0 |  0.55
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.45145    | 0.45145    | 0.45145    |   0.0 |  1.43
Other   |            | 0.02204    |            |       |  0.07

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:  564676 ave 564676 max 564676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564676
Ave neighs/atom = 141.169
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 = 272.885338526682, Press = 0.761058382252531
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   -13876.126   -13876.126   -14015.269   -14015.269    269.18049    269.18049    47844.274    47844.274    137.93398    137.93398 
   27000   -13878.363   -13878.363    -14017.84    -14017.84    269.82678    269.82678    47848.924    47848.924   -333.53823   -333.53823 
Loop time of 30.817 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.804 ns/day, 8.560 hours/ns, 32.450 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    | 30.229     | 30.229     | 30.229     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1144     | 0.1144     | 0.1144     |   0.0 |  0.37
Output  | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 |   0.0 |  0.00
Modify  | 0.41153    | 0.41153    | 0.41153    |   0.0 |  1.34
Other   |            | 0.06212    |            |       |  0.20

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:  564628 ave 564628 max 564628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564628
Ave neighs/atom = 141.157
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 = 272.863918378063, Press = 0.365892690509913
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   -13878.363   -13878.363    -14017.84    -14017.84    269.82678    269.82678    47848.924    47848.924   -333.53823   -333.53823 
   28000   -13872.651   -13872.651    -14014.89    -14014.89    275.17288    275.17288    47842.752    47842.752    251.54243    251.54243 
Loop time of 30.4358 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.839 ns/day, 8.454 hours/ns, 32.856 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.783     | 29.783     | 29.783     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13425    | 0.13425    | 0.13425    |   0.0 |  0.44
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.49639    | 0.49639    | 0.49639    |   0.0 |  1.63
Other   |            | 0.02177    |            |       |  0.07

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:  564422 ave 564422 max 564422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564422
Ave neighs/atom = 141.106
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 = 272.829060795543, Press = 1.63999311825066
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   -13872.651   -13872.651    -14014.89    -14014.89    275.17288    275.17288    47842.752    47842.752    251.54243    251.54243 
   29000   -13874.283   -13874.283   -14016.121   -14016.121    274.39374    274.39374    47799.872    47799.872    1369.9751    1369.9751 
Loop time of 31.6247 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.732 ns/day, 8.785 hours/ns, 31.621 timesteps/s
37.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.097     | 31.097     | 31.097     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1547     | 0.1547     | 0.1547     |   0.0 |  0.49
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33068    | 0.33068    | 0.33068    |   0.0 |  1.05
Other   |            | 0.04197    |            |       |  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:  564540 ave 564540 max 564540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564540
Ave neighs/atom = 141.135
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 = 272.855514498703, Press = 0.0731705739469529
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 
   29000   -13874.283   -13874.283   -14016.121   -14016.121    274.39374    274.39374    47799.872    47799.872    1369.9751    1369.9751 
   30000   -13873.504   -13873.504   -14014.563   -14014.563    272.88767    272.88767     47858.99     47858.99   -233.61969   -233.61969 
Loop time of 29.7834 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.901 ns/day, 8.273 hours/ns, 33.576 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.385     | 29.385     | 29.385     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10447    | 0.10447    | 0.10447    |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27175    | 0.27175    | 0.27175    |   0.0 |  0.91
Other   |            | 0.02196    |            |       |  0.07

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:  564722 ave 564722 max 564722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564722
Ave neighs/atom = 141.18
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 = 272.933089097263, Press = -2.16070380049248
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 
   30000   -13873.504   -13873.504   -14014.563   -14014.563    272.88767    272.88767     47858.99     47858.99   -233.61969   -233.61969 
   31000   -13873.021   -13873.021   -14014.998   -14014.998    274.66311    274.66311    47903.752    47903.752   -1570.7901   -1570.7901 
Loop time of 29.9531 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.885 ns/day, 8.320 hours/ns, 33.386 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.143     | 29.143     | 29.143     |   0.0 | 97.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17496    | 0.17496    | 0.17496    |   0.0 |  0.58
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.57316    | 0.57316    | 0.57316    |   0.0 |  1.91
Other   |            | 0.06227    |            |       |  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:  564306 ave 564306 max 564306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564306
Ave neighs/atom = 141.077
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 = 272.911643547159, Press = 0.246984891748732
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 
   31000   -13873.021   -13873.021   -14014.998   -14014.998    274.66311    274.66311    47903.752    47903.752   -1570.7901   -1570.7901 
   32000   -13875.802   -13875.802   -14016.131   -14016.131    271.47583    271.47583    47853.152    47853.152   -207.60988   -207.60988 
Loop time of 28.1602 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.068 ns/day, 7.822 hours/ns, 35.511 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    | 27.425     | 27.425     | 27.425     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1546     | 0.1546     | 0.1546     |   0.0 |  0.55
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.52866    | 0.52866    | 0.52866    |   0.0 |  1.88
Other   |            | 0.05227    |            |       |  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:  564286 ave 564286 max 564286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564286
Ave neighs/atom = 141.071
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 = 272.890469535906, Press = 2.12244837328716
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 
   32000   -13875.802   -13875.802   -14016.131   -14016.131    271.47583    271.47583    47853.152    47853.152   -207.60988   -207.60988 
   33000   -13876.744   -13876.744     -14018.2     -14018.2    273.65699    273.65699    47786.359    47786.359    1572.8289    1572.8289 
Loop time of 28.243 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.059 ns/day, 7.845 hours/ns, 35.407 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.697     | 27.697     | 27.697     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14399    | 0.14399    | 0.14399    |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36       | 0.36       | 0.36       |   0.0 |  1.27
Other   |            | 0.04197    |            |       |  0.15

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:  564490 ave 564490 max 564490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564490
Ave neighs/atom = 141.123
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 = 272.844530703363, Press = 0.975916818829505
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 
   33000   -13876.744   -13876.744     -14018.2     -14018.2    273.65699    273.65699    47786.359    47786.359    1572.8289    1572.8289 
   34000    -13874.84    -13874.84   -14016.769   -14016.769    274.57161    274.57161    47830.974    47830.974    416.83174    416.83174 
Loop time of 28.8762 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.992 ns/day, 8.021 hours/ns, 34.631 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.144     | 28.144     | 28.144     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11487    | 0.11487    | 0.11487    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.59575    | 0.59575    | 0.59575    |   0.0 |  2.06
Other   |            | 0.0218     |            |       |  0.08

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:  564856 ave 564856 max 564856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564856
Ave neighs/atom = 141.214
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 = 272.883638583154, Press = -0.933901523978834
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 
   34000    -13874.84    -13874.84   -14016.769   -14016.769    274.57161    274.57161    47830.974    47830.974    416.83174    416.83174 
   35000   -13870.785   -13870.785   -14013.973   -14013.973    277.00774    277.00774    47861.381    47861.381   -173.87357   -173.87357 
Loop time of 28.8326 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.997 ns/day, 8.009 hours/ns, 34.683 timesteps/s
41.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.344     | 28.344     | 28.344     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11508    | 0.11508    | 0.11508    |   0.0 |  0.40
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.35175    | 0.35175    | 0.35175    |   0.0 |  1.22
Other   |            | 0.02192    |            |       |  0.08

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:  564392 ave 564392 max 564392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564392
Ave neighs/atom = 141.098
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 = 272.90219929284, Press = -0.0573065009829251
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 
   35000   -13870.785   -13870.785   -14013.973   -14013.973    277.00774    277.00774    47861.381    47861.381   -173.87357   -173.87357 
   36000   -13877.965   -13877.965   -14019.079   -14019.079    272.99414    272.99414    47850.718    47850.718   -520.62845   -520.62845 
Loop time of 28.9314 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.986 ns/day, 8.037 hours/ns, 34.564 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.295     | 28.295     | 28.295     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12199    | 0.12199    | 0.12199    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45273    | 0.45273    | 0.45273    |   0.0 |  1.56
Other   |            | 0.06198    |            |       |  0.21

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:  564660 ave 564660 max 564660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564660
Ave neighs/atom = 141.165
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 = 272.946344904178, Press = 0.49416996890709
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 
   36000   -13877.965   -13877.965   -14019.079   -14019.079    272.99414    272.99414    47850.718    47850.718   -520.62845   -520.62845 
   37000    -13875.46    -13875.46   -14015.873   -14015.873    271.63974    271.63974    47841.239    47841.239    179.52729    179.52729 
Loop time of 29.5561 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.923 ns/day, 8.210 hours/ns, 33.834 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    | 29.068     | 29.068     | 29.068     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13393    | 0.13393    | 0.13393    |   0.0 |  0.45
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.29197    | 0.29197    | 0.29197    |   0.0 |  0.99
Other   |            | 0.06229    |            |       |  0.21

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:  564530 ave 564530 max 564530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564530
Ave neighs/atom = 141.132
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 = 272.933611939944, Press = 1.02642068285924
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 
   37000    -13875.46    -13875.46   -14015.873   -14015.873    271.63974    271.63974    47841.239    47841.239    179.52729    179.52729 
   38000   -13875.204   -13875.204   -14015.565   -14015.565    271.53684    271.53684    47807.021    47807.021    1219.0212    1219.0212 
Loop time of 27.3736 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.156 ns/day, 7.604 hours/ns, 36.532 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    | 26.678     | 26.678     | 26.678     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11177    | 0.11177    | 0.11177    |   0.0 |  0.41
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.51212    | 0.51212    | 0.51212    |   0.0 |  1.87
Other   |            | 0.07191    |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  564418 ave 564418 max 564418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564418
Ave neighs/atom = 141.105
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 = 272.93185287668, Press = 0.0822861890366698
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 
   38000   -13875.204   -13875.204   -14015.565   -14015.565    271.53684    271.53684    47807.021    47807.021    1219.0212    1219.0212 
   39000   -13872.742   -13872.742    -14014.57    -14014.57    274.37538    274.37538     47858.62     47858.62   -270.87795   -270.87795 
Loop time of 26.1891 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.299 ns/day, 7.275 hours/ns, 38.184 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    | 25.586     | 25.586     | 25.586     |   0.0 | 97.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11426    | 0.11426    | 0.11426    |   0.0 |  0.44
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.46614    | 0.46614    | 0.46614    |   0.0 |  1.78
Other   |            | 0.02216    |            |       |  0.08

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:  564822 ave 564822 max 564822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564822
Ave neighs/atom = 141.206
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 = 272.95400284504, Press = -1.28248565425747
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 
   39000   -13872.742   -13872.742    -14014.57    -14014.57    274.37538    274.37538     47858.62     47858.62   -270.87795   -270.87795 
   40000   -13871.725   -13871.725   -14014.824   -14014.824    276.83532    276.83532    47925.993    47925.993   -2228.8773   -2228.8773 
Loop time of 26.0185 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.321 ns/day, 7.227 hours/ns, 38.434 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.53      | 25.53      | 25.53      |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12517    | 0.12517    | 0.12517    |   0.0 |  0.48
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.32129    | 0.32129    | 0.32129    |   0.0 |  1.23
Other   |            | 0.04185    |            |       |  0.16

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:  564870 ave 564870 max 564870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 564870
Ave neighs/atom = 141.218
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
47845.5769086306

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0