# 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 4.910130411386494*${_u_distance}
variable latticeconst_converted equal 4.910130411386494*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.91013041138649
Lattice spacing in x,y,z = 4.91013 4.91013 4.91013
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.1013 49.1013 49.1013)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000524044 secs

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_HoytGarvinWebb_2003_PbCu__MO_119135752160_005
pair_coeff    * * Pb
mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 118380.203162757    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 118380.203162757/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 118380.203162757/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 118380.203162757/(1*1*${_u_distance})
variable      V0_metal equal 118380.203162757/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 118380.203162757*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 118380.203162757 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 = 7.77721
  ghost atom cutoff = 7.77721
  binsize = 3.8886, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.77721
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7978.8025   -7978.8025   -8119.9968   -8119.9968       273.15       273.15     118380.2     118380.2    1273.9704    1273.9704 
    1000   -7856.6697   -7856.6697   -7990.8627   -7990.8627    259.60536    259.60536    121194.07    121194.07    119.40205    119.40205 
Loop time of 9.74414 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.867 ns/day, 2.707 hours/ns, 102.626 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.211      | 9.211      | 9.211      |   0.0 | 94.53
Neigh   | 0.060626   | 0.060626   | 0.060626   |   0.0 |  0.62
Comm    | 0.15441    | 0.15441    | 0.15441    |   0.0 |  1.58
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.2779     | 0.2779     | 0.2779     |   0.0 |  2.85
Other   |            | 0.04013    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5800 ave 5800 max 5800 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:  255330 ave 255330 max 255330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255330
Ave neighs/atom = 63.8325
Neighbor list builds = 2
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7856.6697   -7856.6697   -7990.8627   -7990.8627    259.60536    259.60536    121194.07    121194.07    119.40205    119.40205 
    2000   -7860.7681   -7860.7681   -8003.5176   -8003.5176    276.15856    276.15856    121009.25    121009.25    218.39406    218.39406 
Loop time of 9.43516 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.157 ns/day, 2.621 hours/ns, 105.987 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9771     | 8.9771     | 8.9771     |   0.0 | 95.15
Neigh   | 0.10018    | 0.10018    | 0.10018    |   0.0 |  1.06
Comm    | 0.080317   | 0.080317   | 0.080317   |   0.0 |  0.85
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.23765    | 0.23765    | 0.23765    |   0.0 |  2.52
Other   |            | 0.03982    |            |       |  0.42

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5812 ave 5812 max 5812 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:  255132 ave 255132 max 255132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255132
Ave neighs/atom = 63.783
Neighbor list builds = 4
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7860.7681   -7860.7681   -8003.5176   -8003.5176    276.15856    276.15856    121009.25    121009.25    218.39406    218.39406 
    3000   -7864.2163   -7864.2163   -8002.8323   -8002.8323    268.16197    268.16197    120984.95    120984.95    353.54732    353.54732 
Loop time of 8.11781 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.643 ns/day, 2.255 hours/ns, 123.186 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6419     | 7.6419     | 7.6419     |   0.0 | 94.14
Neigh   | 0.062031   | 0.062031   | 0.062031   |   0.0 |  0.76
Comm    | 0.081493   | 0.081493   | 0.081493   |   0.0 |  1.00
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.30024    | 0.30024    | 0.30024    |   0.0 |  3.70
Other   |            | 0.0321     |            |       |  0.40

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5817 ave 5817 max 5817 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:  254976 ave 254976 max 254976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254976
Ave neighs/atom = 63.744
Neighbor list builds = 4
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7864.2163   -7864.2163   -8002.8323   -8002.8323    268.16197    268.16197    120984.95    120984.95    353.54732    353.54732 
    4000   -7857.1429   -7857.1429   -7999.4918   -7999.4918    275.38355    275.38355    121047.53    121047.53      260.332      260.332 
Loop time of 9.79773 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.818 ns/day, 2.722 hours/ns, 102.065 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3276     | 9.3276     | 9.3276     |   0.0 | 95.20
Neigh   | 0.051275   | 0.051275   | 0.051275   |   0.0 |  0.52
Comm    | 0.080478   | 0.080478   | 0.080478   |   0.0 |  0.82
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.29856    | 0.29856    | 0.29856    |   0.0 |  3.05
Other   |            | 0.03979    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5809 ave 5809 max 5809 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:  255010 ave 255010 max 255010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255010
Ave neighs/atom = 63.7525
Neighbor list builds = 3
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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7857.1429   -7857.1429   -7999.4918   -7999.4918    275.38355    275.38355    121047.53    121047.53      260.332      260.332 
    5000    -7860.494    -7860.494   -7999.3336   -7999.3336    268.59464    268.59464     121088.7     121088.7   -1.1527669   -1.1527669 
Loop time of 9.84024 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.780 ns/day, 2.733 hours/ns, 101.624 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.4493     | 9.4493     | 9.4493     |   0.0 | 96.03
Neigh   | 0.051804   | 0.051804   | 0.051804   |   0.0 |  0.53
Comm    | 0.039933   | 0.039933   | 0.039933   |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2793     | 0.2793     | 0.2793     |   0.0 |  2.84
Other   |            | 0.01983    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5813 ave 5813 max 5813 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:  255388 ave 255388 max 255388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255388
Ave neighs/atom = 63.847
Neighbor list builds = 3
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 = 273.634748137173, Press = 328.581279613653
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -7860.494    -7860.494   -7999.3336   -7999.3336    268.59464    268.59464     121088.7     121088.7   -1.1527669   -1.1527669 
    6000   -7858.7627   -7858.7627    -7999.672    -7999.672     272.5986     272.5986    121138.76    121138.76   -223.66058   -223.66058 
Loop time of 9.2871 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.303 ns/day, 2.580 hours/ns, 107.676 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8594     | 8.8594     | 8.8594     |   0.0 | 95.39
Neigh   | 0.088844   | 0.088844   | 0.088844   |   0.0 |  0.96
Comm    | 0.039834   | 0.039834   | 0.039834   |   0.0 |  0.43
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.27921    | 0.27921    | 0.27921    |   0.0 |  3.01
Other   |            | 0.0198     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5807 ave 5807 max 5807 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:  255598 ave 255598 max 255598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255598
Ave neighs/atom = 63.8995
Neighbor list builds = 3
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 = 272.990005374811, Press = 28.4578073049414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7858.7627   -7858.7627    -7999.672    -7999.672     272.5986     272.5986    121138.76    121138.76   -223.66058   -223.66058 
    7000   -7856.6759   -7856.6759   -8001.7956   -8001.7956     280.7438     280.7438    121089.74    121089.74   -65.726587   -65.726587 
Loop time of 9.73618 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.874 ns/day, 2.704 hours/ns, 102.710 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3372     | 9.3372     | 9.3372     |   0.0 | 95.90
Neigh   | 0.027293   | 0.027293   | 0.027293   |   0.0 |  0.28
Comm    | 0.059938   | 0.059938   | 0.059938   |   0.0 |  0.62
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.25212    | 0.25212    | 0.25212    |   0.0 |  2.59
Other   |            | 0.05956    |            |       |  0.61

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5813 ave 5813 max 5813 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:  255464 ave 255464 max 255464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255464
Ave neighs/atom = 63.866
Neighbor list builds = 3
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 = 273.253246702739, Press = 9.89582976093525
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7856.6759   -7856.6759   -8001.7956   -8001.7956     280.7438     280.7438    121089.74    121089.74   -65.726587   -65.726587 
    8000   -7857.5381   -7857.5381   -8000.5863   -8000.5863    276.73642    276.73642    121247.69    121247.69   -724.42175   -724.42175 
Loop time of 9.36781 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.223 ns/day, 2.602 hours/ns, 106.749 timesteps/s
52.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.833      | 8.833      | 8.833      |   0.0 | 94.29
Neigh   | 0.048841   | 0.048841   | 0.048841   |   0.0 |  0.52
Comm    | 0.12096    | 0.12096    | 0.12096    |   0.0 |  1.29
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.34506    | 0.34506    | 0.34506    |   0.0 |  3.68
Other   |            | 0.0199     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5799 ave 5799 max 5799 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:  254990 ave 254990 max 254990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254990
Ave neighs/atom = 63.7475
Neighbor list builds = 3
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 = 272.934588403597, Press = 6.357575028653
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7857.5381   -7857.5381   -8000.5863   -8000.5863    276.73642    276.73642    121247.69    121247.69   -724.42175   -724.42175 
    9000   -7861.2054   -7861.2054   -8000.7307   -8000.7307    269.92113    269.92113     121185.9     121185.9   -509.76329   -509.76329 
Loop time of 7.68097 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.249 ns/day, 2.134 hours/ns, 130.192 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.2678     | 7.2678     | 7.2678     |   0.0 | 94.62
Neigh   | 0.050037   | 0.050037   | 0.050037   |   0.0 |  0.65
Comm    | 0.080123   | 0.080123   | 0.080123   |   0.0 |  1.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24309    | 0.24309    | 0.24309    |   0.0 |  3.16
Other   |            | 0.03986    |            |       |  0.52

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5801 ave 5801 max 5801 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:  255000 ave 255000 max 255000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255000
Ave neighs/atom = 63.75
Neighbor list builds = 3
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 = 273.140070811459, Press = 3.35584203402359
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7861.2054   -7861.2054   -8000.7307   -8000.7307    269.92113    269.92113     121185.9     121185.9   -509.76329   -509.76329 
   10000   -7860.5745   -7860.5745   -8001.6203   -8001.6203    272.86257    272.86257    121127.47    121127.47   -239.36246   -239.36246 
Loop time of 9.86002 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.763 ns/day, 2.739 hours/ns, 101.420 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3248     | 9.3248     | 9.3248     |   0.0 | 94.57
Neigh   | 0.070754   | 0.070754   | 0.070754   |   0.0 |  0.72
Comm    | 0.10001    | 0.10001    | 0.10001    |   0.0 |  1.01
Output  | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 |   0.0 |  0.00
Modify  | 0.34445    | 0.34445    | 0.34445    |   0.0 |  3.49
Other   |            | 0.01997    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5790 ave 5790 max 5790 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:  254856 ave 254856 max 254856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254856
Ave neighs/atom = 63.714
Neighbor list builds = 3
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 = 273.408156894212, Press = 2.9789743470638
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7860.5745   -7860.5745   -8001.6203   -8001.6203    272.86257    272.86257    121127.47    121127.47   -239.36246   -239.36246 
   11000   -7857.5888   -7857.5888   -8000.7921   -8000.7921    277.03645    277.03645    121168.85    121168.85   -304.23806   -304.23806 
Loop time of 9.21856 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.372 ns/day, 2.561 hours/ns, 108.477 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7435     | 8.7435     | 8.7435     |   0.0 | 94.85
Neigh   | 0.050875   | 0.050875   | 0.050875   |   0.0 |  0.55
Comm    | 0.080331   | 0.080331   | 0.080331   |   0.0 |  0.87
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32369    | 0.32369    | 0.32369    |   0.0 |  3.51
Other   |            | 0.02013    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5823 ave 5823 max 5823 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:  255228 ave 255228 max 255228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255228
Ave neighs/atom = 63.807
Neighbor list builds = 3
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 = 273.456884258731, Press = 1.61925114649635
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -7857.5888   -7857.5888   -8000.7921   -8000.7921    277.03645    277.03645    121168.85    121168.85   -304.23806   -304.23806 
   12000   -7857.0116   -7857.0116   -7999.7139   -7999.7139    276.06728    276.06728    121115.08    121115.08   -51.722303   -51.722303 
Loop time of 9.3501 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.241 ns/day, 2.597 hours/ns, 106.951 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9185     | 8.9185     | 8.9185     |   0.0 | 95.38
Neigh   | 0.054706   | 0.054706   | 0.054706   |   0.0 |  0.59
Comm    | 0.071078   | 0.071078   | 0.071078   |   0.0 |  0.76
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.28574    | 0.28574    | 0.28574    |   0.0 |  3.06
Other   |            | 0.02005    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5800 ave 5800 max 5800 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:  254478 ave 254478 max 254478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254478
Ave neighs/atom = 63.6195
Neighbor list builds = 3
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 = 273.589996885491, Press = 2.51478208654411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -7857.0116   -7857.0116   -7999.7139   -7999.7139    276.06728    276.06728    121115.08    121115.08   -51.722303   -51.722303 
   13000   -7859.1443   -7859.1443   -8001.3511   -8001.3511    275.10876    275.10876    121129.56    121129.56   -249.56162   -249.56162 
Loop time of 9.04374 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.554 ns/day, 2.512 hours/ns, 110.574 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5469     | 8.5469     | 8.5469     |   0.0 | 94.51
Neigh   | 0.082192   | 0.082192   | 0.082192   |   0.0 |  0.91
Comm    | 0.080729   | 0.080729   | 0.080729   |   0.0 |  0.89
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.31372    | 0.31372    | 0.31372    |   0.0 |  3.47
Other   |            | 0.02015    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5808 ave 5808 max 5808 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:  255080 ave 255080 max 255080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255080
Ave neighs/atom = 63.77
Neighbor list builds = 4
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 = 273.497455557439, Press = 1.6440909658012
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7859.1443   -7859.1443   -8001.3511   -8001.3511    275.10876    275.10876    121129.56    121129.56   -249.56162   -249.56162 
   14000    -7859.512    -7859.512   -8001.3211   -8001.3211     274.3394     274.3394     121116.2     121116.2    -241.1201    -241.1201 
Loop time of 9.86191 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.761 ns/day, 2.739 hours/ns, 101.400 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3298     | 9.3298     | 9.3298     |   0.0 | 94.60
Neigh   | 0.067741   | 0.067741   | 0.067741   |   0.0 |  0.69
Comm    | 0.040582   | 0.040582   | 0.040582   |   0.0 |  0.41
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38368    | 0.38368    | 0.38368    |   0.0 |  3.89
Other   |            | 0.04005    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5813 ave 5813 max 5813 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:  255050 ave 255050 max 255050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255050
Ave neighs/atom = 63.7625
Neighbor list builds = 3
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 = 273.576184051303, Press = 0.792239394699582
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -7859.512    -7859.512   -8001.3211   -8001.3211     274.3394     274.3394     121116.2     121116.2    -241.1201    -241.1201 
   15000    -7858.878    -7858.878   -8001.8998   -8001.8998    276.68547    276.68547    121071.47    121071.47    -34.56865    -34.56865 
Loop time of 8.60631 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.039 ns/day, 2.391 hours/ns, 116.194 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.1739     | 8.1739     | 8.1739     |   0.0 | 94.98
Neigh   | 0.069089   | 0.069089   | 0.069089   |   0.0 |  0.80
Comm    | 0.10033    | 0.10033    | 0.10033    |   0.0 |  1.17
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24301    | 0.24301    | 0.24301    |   0.0 |  2.82
Other   |            | 0.01991    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5795 ave 5795 max 5795 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:  255254 ave 255254 max 255254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255254
Ave neighs/atom = 63.8135
Neighbor list builds = 3
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 = 273.541034510313, Press = 0.838382262805064
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -7858.878    -7858.878   -8001.8998   -8001.8998    276.68547    276.68547    121071.47    121071.47    -34.56865    -34.56865 
   16000   -7861.7156   -7861.7156   -8000.2433   -8000.2433    267.99123    267.99123    121082.65    121082.65    9.8650565    9.8650565 
Loop time of 9.87931 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.746 ns/day, 2.744 hours/ns, 101.222 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.4166     | 9.4166     | 9.4166     |   0.0 | 95.32
Neigh   | 0.048839   | 0.048839   | 0.048839   |   0.0 |  0.49
Comm    | 0.050326   | 0.050326   | 0.050326   |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32277    | 0.32277    | 0.32277    |   0.0 |  3.27
Other   |            | 0.04075    |            |       |  0.41

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5804 ave 5804 max 5804 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:  255098 ave 255098 max 255098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255098
Ave neighs/atom = 63.7745
Neighbor list builds = 3
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 = 273.491825219844, Press = -0.551773476325898
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7861.7156   -7861.7156   -8000.2433   -8000.2433    267.99123    267.99123    121082.65    121082.65    9.8650565    9.8650565 
   17000   -7857.7103   -7857.7103   -8000.0984   -8000.0984    275.45958    275.45958     121032.6     121032.6    345.76595    345.76595 
Loop time of 8.0963 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.672 ns/day, 2.249 hours/ns, 123.513 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7234     | 7.7234     | 7.7234     |   0.0 | 95.39
Neigh   | 0.028794   | 0.028794   | 0.028794   |   0.0 |  0.36
Comm    | 0.080296   | 0.080296   | 0.080296   |   0.0 |  0.99
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.24389    | 0.24389    | 0.24389    |   0.0 |  3.01
Other   |            | 0.01991    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5791 ave 5791 max 5791 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:  254768 ave 254768 max 254768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254768
Ave neighs/atom = 63.692
Neighbor list builds = 3
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 = 273.399829061889, Press = -0.929341657852811
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7857.7103   -7857.7103   -8000.0984   -8000.0984    275.45958    275.45958     121032.6     121032.6    345.76595    345.76595 
   18000   -7855.8721   -7855.8721   -8000.1115   -8000.1115    279.04083    279.04083     120999.8     120999.8    439.57003    439.57003 
Loop time of 7.24807 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.920 ns/day, 2.013 hours/ns, 137.968 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.8332     | 6.8332     | 6.8332     |   0.0 | 94.28
Neigh   | 0.069403   | 0.069403   | 0.069403   |   0.0 |  0.96
Comm    | 0.08072    | 0.08072    | 0.08072    |   0.0 |  1.11
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24459    | 0.24459    | 0.24459    |   0.0 |  3.37
Other   |            | 0.0201     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5805 ave 5805 max 5805 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:  254906 ave 254906 max 254906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254906
Ave neighs/atom = 63.7265
Neighbor list builds = 3
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 = 273.508377287177, Press = -0.122467819504339
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7855.8721   -7855.8721   -8000.1115   -8000.1115    279.04083    279.04083     120999.8     120999.8    439.57003    439.57003 
   19000   -7860.6713   -7860.6713   -8000.0472   -8000.0472    269.63211    269.63211    120960.66    120960.66    642.27023    642.27023 
Loop time of 9.07761 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.518 ns/day, 2.522 hours/ns, 110.161 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6154     | 8.6154     | 8.6154     |   0.0 | 94.91
Neigh   | 0.051339   | 0.051339   | 0.051339   |   0.0 |  0.57
Comm    | 0.10115    | 0.10115    | 0.10115    |   0.0 |  1.11
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27078    | 0.27078    | 0.27078    |   0.0 |  2.98
Other   |            | 0.0389     |            |       |  0.43

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5805 ave 5805 max 5805 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:  254686 ave 254686 max 254686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254686
Ave neighs/atom = 63.6715
Neighbor list builds = 3
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 = 273.434626750328, Press = 0.983487265154113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7860.6713   -7860.6713   -8000.0472   -8000.0472    269.63211    269.63211    120960.66    120960.66    642.27023    642.27023 
   20000   -7858.0679   -7858.0679   -8000.0314   -8000.0314    274.63802    274.63802    120943.42    120943.42    636.13626    636.13626 
Loop time of 8.31647 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.389 ns/day, 2.310 hours/ns, 120.243 timesteps/s
58.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8024     | 7.8024     | 7.8024     |   0.0 | 93.82
Neigh   | 0.0503     | 0.0503     | 0.0503     |   0.0 |  0.60
Comm    | 0.10061    | 0.10061    | 0.10061    |   0.0 |  1.21
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32322    | 0.32322    | 0.32322    |   0.0 |  3.89
Other   |            | 0.03995    |            |       |  0.48

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5813 ave 5813 max 5813 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:  255346 ave 255346 max 255346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255346
Ave neighs/atom = 63.8365
Neighbor list builds = 3
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 = 273.470467251861, Press = 1.22159293233765
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7858.0679   -7858.0679   -8000.0314   -8000.0314    274.63802    274.63802    120943.42    120943.42    636.13626    636.13626 
   21000   -7861.8629   -7861.8629   -8001.2446   -8001.2446    269.64326    269.64326     121002.7     121002.7      413.556      413.556 
Loop time of 8.02737 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.763 ns/day, 2.230 hours/ns, 124.574 timesteps/s
61.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5829     | 7.5829     | 7.5829     |   0.0 | 94.46
Neigh   | 0.069118   | 0.069118   | 0.069118   |   0.0 |  0.86
Comm    | 0.080823   | 0.080823   | 0.080823   |   0.0 |  1.01
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.27417    | 0.27417    | 0.27417    |   0.0 |  3.42
Other   |            | 0.02035    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5815 ave 5815 max 5815 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:  255058 ave 255058 max 255058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255058
Ave neighs/atom = 63.7645
Neighbor list builds = 3
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 = 273.429770417803, Press = 1.42717896655884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7861.8629   -7861.8629   -8001.2446   -8001.2446    269.64326    269.64326     121002.7     121002.7      413.556      413.556 
   22000   -7856.4418   -7856.4418   -7999.6355   -7999.6355    277.01786    277.01786    121052.55    121052.55    212.67241    212.67241 
Loop time of 9.17985 on 1 procs for 1000 steps with 4000 atoms

Performance: 9.412 ns/day, 2.550 hours/ns, 108.934 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7136     | 8.7136     | 8.7136     |   0.0 | 94.92
Neigh   | 0.07095    | 0.07095    | 0.07095    |   0.0 |  0.77
Comm    | 0.079456   | 0.079456   | 0.079456   |   0.0 |  0.87
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29552    | 0.29552    | 0.29552    |   0.0 |  3.22
Other   |            | 0.02031    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5806 ave 5806 max 5806 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:  254746 ave 254746 max 254746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254746
Ave neighs/atom = 63.6865
Neighbor list builds = 3
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 = 273.352960406306, Press = 1.49644818658379
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7856.4418   -7856.4418   -7999.6355   -7999.6355    277.01786    277.01786    121052.55    121052.55    212.67241    212.67241 
   23000   -7860.3872   -7860.3872   -8001.6714   -8001.6714    273.32371    273.32371    121090.76    121090.76   -89.604122   -89.604122 
Loop time of 8.10331 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.662 ns/day, 2.251 hours/ns, 123.406 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6684     | 7.6684     | 7.6684     |   0.0 | 94.63
Neigh   | 0.050474   | 0.050474   | 0.050474   |   0.0 |  0.62
Comm    | 0.060466   | 0.060466   | 0.060466   |   0.0 |  0.75
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28395    | 0.28395    | 0.28395    |   0.0 |  3.50
Other   |            | 0.04002    |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5828 ave 5828 max 5828 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:  254894 ave 254894 max 254894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254894
Ave neighs/atom = 63.7235
Neighbor list builds = 3
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 = 273.356314787098, Press = 1.84708831976311
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7860.3872   -7860.3872   -8001.6714   -8001.6714    273.32371    273.32371    121090.76    121090.76   -89.604122   -89.604122 
   24000   -7859.5755   -7859.5755   -8002.4726   -8002.4726    276.44415    276.44415    121178.22    121178.22   -511.38092   -511.38092 
Loop time of 7.30056 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.835 ns/day, 2.028 hours/ns, 136.976 timesteps/s
68.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9903     | 6.9903     | 6.9903     |   0.0 | 95.75
Neigh   | 0.028895   | 0.028895   | 0.028895   |   0.0 |  0.40
Comm    | 0.040773   | 0.040773   | 0.040773   |   0.0 |  0.56
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.22023    | 0.22023    | 0.22023    |   0.0 |  3.02
Other   |            | 0.0203     |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5803 ave 5803 max 5803 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:  255548 ave 255548 max 255548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255548
Ave neighs/atom = 63.887
Neighbor list builds = 3
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 = 273.344436206991, Press = 1.77384403756693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7859.5755   -7859.5755   -8002.4726   -8002.4726    276.44415    276.44415    121178.22    121178.22   -511.38092   -511.38092 
   25000   -7857.4114   -7857.4114   -8000.3666   -8000.3666    276.55672    276.55672    121260.45    121260.45   -804.12892   -804.12892 
Loop time of 7.39775 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.679 ns/day, 2.055 hours/ns, 135.176 timesteps/s
67.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.0219     | 7.0219     | 7.0219     |   0.0 | 94.92
Neigh   | 0.069152   | 0.069152   | 0.069152   |   0.0 |  0.93
Comm    | 0.040826   | 0.040826   | 0.040826   |   0.0 |  0.55
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.22559    | 0.22559    | 0.22559    |   0.0 |  3.05
Other   |            | 0.04026    |            |       |  0.54

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5815 ave 5815 max 5815 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:  255892 ave 255892 max 255892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255892
Ave neighs/atom = 63.973
Neighbor list builds = 3
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 = 273.260899473015, Press = 0.803778684673924
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -7857.4114   -7857.4114   -8000.3666   -8000.3666    276.55672    276.55672    121260.45    121260.45   -804.12892   -804.12892 
   26000   -7863.9951   -7863.9951   -8002.6016   -8002.6016    268.14367    268.14367    121079.29    121079.29   -163.91254   -163.91254 
Loop time of 9.7987 on 1 procs for 1000 steps with 4000 atoms

Performance: 8.817 ns/day, 2.722 hours/ns, 102.054 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3559     | 9.3559     | 9.3559     |   0.0 | 95.48
Neigh   | 0.071822   | 0.071822   | 0.071822   |   0.0 |  0.73
Comm    | 0.060577   | 0.060577   | 0.060577   |   0.0 |  0.62
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.29043    | 0.29043    | 0.29043    |   0.0 |  2.96
Other   |            | 0.01995    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5813 ave 5813 max 5813 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:  254980 ave 254980 max 254980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254980
Ave neighs/atom = 63.745
Neighbor list builds = 3
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 = 273.238255792572, Press = 0.614643177062177
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -7863.9951   -7863.9951   -8002.6016   -8002.6016    268.14367    268.14367    121079.29    121079.29   -163.91254   -163.91254 
   27000   -7863.8474   -7863.8474   -8004.4944   -8004.4944    272.09112    272.09112    121069.35    121069.35   -153.10136   -153.10136 
Loop time of 7.46596 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.573 ns/day, 2.074 hours/ns, 133.941 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9914     | 6.9914     | 6.9914     |   0.0 | 93.64
Neigh   | 0.050563   | 0.050563   | 0.050563   |   0.0 |  0.68
Comm    | 0.060555   | 0.060555   | 0.060555   |   0.0 |  0.81
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.34344    | 0.34344    | 0.34344    |   0.0 |  4.60
Other   |            | 0.02002    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5799 ave 5799 max 5799 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:  254976 ave 254976 max 254976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254976
Ave neighs/atom = 63.744
Neighbor list builds = 3
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 = 273.30454892829, Press = 0.472870689395732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -7863.8474   -7863.8474   -8004.4944   -8004.4944    272.09112    272.09112    121069.35    121069.35   -153.10136   -153.10136 
   28000   -7861.2626   -7861.2626   -8004.0178   -8004.0178    276.16948    276.16948    121081.22    121081.22   -115.09171   -115.09171 
Loop time of 7.57894 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.400 ns/day, 2.105 hours/ns, 131.944 timesteps/s
64.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.1854     | 7.1854     | 7.1854     |   0.0 | 94.81
Neigh   | 0.070955   | 0.070955   | 0.070955   |   0.0 |  0.94
Comm    | 0.06022    | 0.06022    | 0.06022    |   0.0 |  0.79
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.23307    | 0.23307    | 0.23307    |   0.0 |  3.08
Other   |            | 0.02925    |            |       |  0.39

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5820 ave 5820 max 5820 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:  255072 ave 255072 max 255072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255072
Ave neighs/atom = 63.768
Neighbor list builds = 3
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 = 273.331263430242, Press = 0.370733979936645
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -7861.2626   -7861.2626   -8004.0178   -8004.0178    276.16948    276.16948    121081.22    121081.22   -115.09171   -115.09171 
   29000   -7862.9324   -7862.9324    -8002.522    -8002.522    270.04556    270.04556    121133.46    121133.46   -309.37593   -309.37593 
Loop time of 7.99771 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.803 ns/day, 2.222 hours/ns, 125.036 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.6466     | 7.6466     | 7.6466     |   0.0 | 95.61
Neigh   | 0.047443   | 0.047443   | 0.047443   |   0.0 |  0.59
Comm    | 0.080744   | 0.080744   | 0.080744   |   0.0 |  1.01
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20288    | 0.20288    | 0.20288    |   0.0 |  2.54
Other   |            | 0.02006    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5823 ave 5823 max 5823 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:  254896 ave 254896 max 254896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254896
Ave neighs/atom = 63.724
Neighbor list builds = 3
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 = 273.320940171138, Press = 0.443230646518206
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -7862.9324   -7862.9324    -8002.522    -8002.522    270.04556    270.04556    121133.46    121133.46   -309.37593   -309.37593 
   30000   -7858.6581   -7858.6581   -8002.0752   -8002.0752    277.45016    277.45016    121202.24    121202.24   -570.84197   -570.84197 
Loop time of 7.99664 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.805 ns/day, 2.221 hours/ns, 125.052 timesteps/s
62.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.7115     | 7.7115     | 7.7115     |   0.0 | 96.43
Neigh   | 0.039299   | 0.039299   | 0.039299   |   0.0 |  0.49
Comm    | 0.040609   | 0.040609   | 0.040609   |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.18514    | 0.18514    | 0.18514    |   0.0 |  2.32
Other   |            | 0.02007    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5811 ave 5811 max 5811 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:  254856 ave 254856 max 254856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254856
Ave neighs/atom = 63.714
Neighbor list builds = 4
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 = 273.335479635589, Press = 0.650392794911404
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -7858.6581   -7858.6581   -8002.0752   -8002.0752    277.45016    277.45016    121202.24    121202.24   -570.84197   -570.84197 
   31000   -7860.5855   -7860.5855   -8002.3675   -8002.3675    274.28695    274.28695    121214.96    121214.96   -709.37027   -709.37027 
Loop time of 7.96703 on 1 procs for 1000 steps with 4000 atoms

Performance: 10.845 ns/day, 2.213 hours/ns, 125.517 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5129     | 7.5129     | 7.5129     |   0.0 | 94.30
Neigh   | 0.05027    | 0.05027    | 0.05027    |   0.0 |  0.63
Comm    | 0.080531   | 0.080531   | 0.080531   |   0.0 |  1.01
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.28318    | 0.28318    | 0.28318    |   0.0 |  3.55
Other   |            | 0.04013    |            |       |  0.50

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5814 ave 5814 max 5814 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:  254864 ave 254864 max 254864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 254864
Ave neighs/atom = 63.716
Neighbor list builds = 3
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 = 273.344642171702, Press = 0.353256560009902
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -7860.5855   -7860.5855   -8002.3675   -8002.3675    274.28695    274.28695    121214.96    121214.96   -709.37027   -709.37027 
   32000   -7861.9593   -7861.9593   -8001.1234   -8001.1234    269.22233    269.22233    121237.54    121237.54   -791.71251   -791.71251 
Loop time of 7.55219 on 1 procs for 1000 steps with 4000 atoms

Performance: 11.440 ns/day, 2.098 hours/ns, 132.412 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.1498     | 7.1498     | 7.1498     |   0.0 | 94.67
Neigh   | 0.029646   | 0.029646   | 0.029646   |   0.0 |  0.39
Comm    | 0.060403   | 0.060403   | 0.060403   |   0.0 |  0.80
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.27251    | 0.27251    | 0.27251    |   0.0 |  3.61
Other   |            | 0.0398     |            |       |  0.53

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5809 ave 5809 max 5809 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:  255140 ave 255140 max 255140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 255140
Ave neighs/atom = 63.785
Neighbor list builds = 3
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
121079.9388834

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0