# 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 3.5226424932479863*${_u_distance}
variable latticeconst_converted equal 3.5226424932479863*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52264249324799
Lattice spacing in x,y,z = 3.52264 3.52264 3.52264
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2264 35.2264 35.2264)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000452042 secs

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

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ni__MO_381861218831_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43712.5064015288    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43712.5064015288/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43712.5064015288/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43712.5064015288/(1*1*${_u_distance})
variable      V0_metal equal 43712.5064015288/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43712.5064015288*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43712.5064015288 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 = 11.7548
  ghost atom cutoff = 11.7548
  binsize = 5.87738, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 11.7548
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16821.193   -16821.193   -16962.387   -16962.387       273.15       273.15    43712.506    43712.506    3450.0575    3450.0575 
    1000   -16671.439   -16671.439   -16819.174   -16819.174    285.80347    285.80347    44081.703    44081.703   -1502.0619   -1502.0619 
Loop time of 144.494 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.598 ns/day, 40.137 hours/ns, 6.921 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.69     | 143.69     | 143.69     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31632    | 0.31632    | 0.31632    |   0.0 |  0.22
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.38569    | 0.38569    | 0.38569    |   0.0 |  0.27
Other   |            | 0.1047     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.504e+06 ave 2.504e+06 max 2.504e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2504000
Ave neighs/atom = 626
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) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16671.439   -16671.439   -16819.174   -16819.174    285.80347    285.80347    44081.703    44081.703   -1502.0619   -1502.0619 
    2000   -16680.332   -16680.332   -16821.566   -16821.566    273.22667    273.22667    44036.089    44036.089    61.768748    61.768748 
Loop time of 142.154 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.608 ns/day, 39.487 hours/ns, 7.035 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.43     | 141.43     | 141.43     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20401    | 0.20401    | 0.20401    |   0.0 |  0.14
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.45645    | 0.45645    | 0.45645    |   0.0 |  0.32
Other   |            | 0.06496    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47429e+06 ave 2.47429e+06 max 2.47429e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2474288
Ave neighs/atom = 618.572
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) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16680.332   -16680.332   -16821.566   -16821.566    273.22667    273.22667    44036.089    44036.089    61.768748    61.768748 
    3000   -16677.938   -16677.938   -16818.661   -16818.661    272.23794    272.23794    44018.742    44018.742    995.80363    995.80363 
Loop time of 142.328 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.607 ns/day, 39.536 hours/ns, 7.026 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.54     | 141.54     | 141.54     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28446    | 0.28446    | 0.28446    |   0.0 |  0.20
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.47561    | 0.47561    | 0.47561    |   0.0 |  0.33
Other   |            | 0.02455    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47626e+06 ave 2.47626e+06 max 2.47626e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2476260
Ave neighs/atom = 619.065
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) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16677.938   -16677.938   -16818.661   -16818.661    272.23794    272.23794    44018.742    44018.742    995.80363    995.80363 
    4000   -16677.728   -16677.728   -16819.762   -16819.762    274.77361    274.77361    44051.942    44051.942   -453.76666   -453.76666 
Loop time of 140.239 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.616 ns/day, 38.955 hours/ns, 7.131 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    | 139.43     | 139.43     | 139.43     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23421    | 0.23421    | 0.23421    |   0.0 |  0.17
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.49551    | 0.49551    | 0.49551    |   0.0 |  0.35
Other   |            | 0.07459    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47671e+06 ave 2.47671e+06 max 2.47671e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2476706
Ave neighs/atom = 619.177
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) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16677.728   -16677.728   -16819.762   -16819.762    274.77361    274.77361    44051.942    44051.942   -453.76666   -453.76666 
    5000   -16678.627   -16678.627    -16818.89    -16818.89    271.34843    271.34843    44037.758    44037.758    150.20715    150.20715 
Loop time of 136.601 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.632 ns/day, 37.945 hours/ns, 7.321 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.02     | 136.02     | 136.02     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18357    | 0.18357    | 0.18357    |   0.0 |  0.13
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.35108    | 0.35108    | 0.35108    |   0.0 |  0.26
Other   |            | 0.04444    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.4759e+06 ave 2.4759e+06 max 2.4759e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475896
Ave neighs/atom = 618.974
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.203647612082, Press = -512.873716776243
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16678.627   -16678.627    -16818.89    -16818.89    271.34843    271.34843    44037.758    44037.758    150.20715    150.20715 
    6000    -16677.68    -16677.68    -16818.73    -16818.73     272.8698     272.8698    43994.311    43994.311    2013.8853    2013.8853 
Loop time of 135.652 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.637 ns/day, 37.681 hours/ns, 7.372 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.82     | 134.82     | 134.82     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2041     | 0.2041     | 0.2041     |   0.0 |  0.15
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.54321    | 0.54321    | 0.54321    |   0.0 |  0.40
Other   |            | 0.08503    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.476e+06 ave 2.476e+06 max 2.476e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475998
Ave neighs/atom = 619
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 = 272.953580453157, Press = 23.8437920988326
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -16677.68    -16677.68    -16818.73    -16818.73     272.8698     272.8698    43994.311    43994.311    2013.8853    2013.8853 
    7000   -16679.339   -16679.339   -16819.041   -16819.041    270.26254    270.26254    44091.056    44091.056   -2078.9496   -2078.9496 
Loop time of 128.201 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.611 hours/ns, 7.800 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.5      | 127.5      | 127.5      |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24366    | 0.24366    | 0.24366    |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38048    | 0.38048    | 0.38048    |   0.0 |  0.30
Other   |            | 0.07479    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47737e+06 ave 2.47737e+06 max 2.47737e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2477368
Ave neighs/atom = 619.342
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 = 273.157058469089, Press = -5.90041268286728
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -16679.339   -16679.339   -16819.041   -16819.041    270.26254    270.26254    44091.056    44091.056   -2078.9496   -2078.9496 
    8000    -16676.55    -16676.55   -16821.925   -16821.925    281.23783    281.23783    44030.354    44030.354    383.63177    383.63177 
Loop time of 126.874 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.681 ns/day, 35.243 hours/ns, 7.882 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    | 126.23     | 126.23     | 126.23     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24344    | 0.24344    | 0.24344    |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36008    | 0.36008    | 0.36008    |   0.0 |  0.28
Other   |            | 0.04462    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47352e+06 ave 2.47352e+06 max 2.47352e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2473520
Ave neighs/atom = 618.38
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 = 273.372038045567, Press = -15.8264413498735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -16676.55    -16676.55   -16821.925   -16821.925    281.23783    281.23783    44030.354    44030.354    383.63177    383.63177 
    9000   -16679.281   -16679.281   -16817.755   -16817.755     267.8868     267.8868    44030.494    44030.494    509.90366    509.90366 
Loop time of 129.991 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.665 ns/day, 36.109 hours/ns, 7.693 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 129.4      | 129.4      | 129.4      |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18389    | 0.18389    | 0.18389    |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34125    | 0.34125    | 0.34125    |   0.0 |  0.26
Other   |            | 0.06469    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47655e+06 ave 2.47655e+06 max 2.47655e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2476546
Ave neighs/atom = 619.136
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 = 273.199626811516, Press = -1.41420313263339
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -16679.281   -16679.281   -16817.755   -16817.755     267.8868     267.8868    44030.494    44030.494    509.90366    509.90366 
   10000   -16673.425   -16673.425   -16817.285   -16817.285    278.30585    278.30585    44058.927    44058.927   -525.33791   -525.33791 
Loop time of 124.948 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.708 hours/ns, 8.003 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.29     | 124.29     | 124.29     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23169    | 0.23169    | 0.23169    |   0.0 |  0.19
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38701    | 0.38701    | 0.38701    |   0.0 |  0.31
Other   |            | 0.04476    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47671e+06 ave 2.47671e+06 max 2.47671e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2476714
Ave neighs/atom = 619.178
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 = 273.500173671875, Press = -5.13799300846461
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16673.425   -16673.425   -16817.285   -16817.285    278.30585    278.30585    44058.927    44058.927   -525.33791   -525.33791 
   11000   -16680.615   -16680.615   -16821.574   -16821.574    272.69418    272.69418    44024.438    44024.438    551.99145    551.99145 
Loop time of 124.991 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.691 ns/day, 34.720 hours/ns, 8.001 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.33     | 124.33     | 124.33     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10411    | 0.10411    | 0.10411    |   0.0 |  0.08
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49448    | 0.49448    | 0.49448    |   0.0 |  0.40
Other   |            | 0.05843    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47503e+06 ave 2.47503e+06 max 2.47503e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475030
Ave neighs/atom = 618.758
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 = 273.48379846796, Press = -5.10436217635925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16680.615   -16680.615   -16821.574   -16821.574    272.69418    272.69418    44024.438    44024.438    551.99145    551.99145 
   12000   -16679.658   -16679.658   -16820.242   -16820.242    271.96943    271.96943    44042.357    44042.357   -127.45032   -127.45032 
Loop time of 116.64 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.741 ns/day, 32.400 hours/ns, 8.573 timesteps/s
41.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.98     | 115.98     | 115.98     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26944    | 0.26944    | 0.26944    |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34248    | 0.34248    | 0.34248    |   0.0 |  0.29
Other   |            | 0.04509    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.4769e+06 ave 2.4769e+06 max 2.4769e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2476900
Ave neighs/atom = 619.225
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 = 273.358416636352, Press = 0.543304821430342
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16679.658   -16679.658   -16820.242   -16820.242    271.96943    271.96943    44042.357    44042.357   -127.45032   -127.45032 
   13000   -16677.083   -16677.083   -16820.444   -16820.444    277.34196    277.34196    44072.361    44072.361   -1331.2663   -1331.2663 
Loop time of 113.266 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.763 ns/day, 31.463 hours/ns, 8.829 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.72     | 112.72     | 112.72     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2044     | 0.2044     | 0.2044     |   0.0 |  0.18
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30146    | 0.30146    | 0.30146    |   0.0 |  0.27
Other   |            | 0.04476    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47592e+06 ave 2.47592e+06 max 2.47592e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475918
Ave neighs/atom = 618.98
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 = 273.291977716497, Press = -7.46519373420102
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -16677.083   -16677.083   -16820.444   -16820.444    277.34196    277.34196    44072.361    44072.361   -1331.2663   -1331.2663 
   14000   -16680.254   -16680.254   -16819.375   -16819.375    269.13957    269.13957    43987.727    43987.727    2186.4732    2186.4732 
Loop time of 109.563 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.789 ns/day, 30.434 hours/ns, 9.127 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.85     | 108.85     | 108.85     |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27516    | 0.27516    | 0.27516    |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38973    | 0.38973    | 0.38973    |   0.0 |  0.36
Other   |            | 0.04482    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47499e+06 ave 2.47499e+06 max 2.47499e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2474986
Ave neighs/atom = 618.746
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 = 273.11721381908, Press = -1.99650029992955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -16680.254   -16680.254   -16819.375   -16819.375    269.13957    269.13957    43987.727    43987.727    2186.4732    2186.4732 
   15000   -16679.918   -16679.918   -16819.946   -16819.946    270.89293    270.89293     44063.49     44063.49   -969.48495   -969.48495 
Loop time of 119.641 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.722 ns/day, 33.234 hours/ns, 8.358 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.99     | 118.99     | 118.99     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22588    | 0.22588    | 0.22588    |   0.0 |  0.19
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.37994    | 0.37994    | 0.37994    |   0.0 |  0.32
Other   |            | 0.04721    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47783e+06 ave 2.47783e+06 max 2.47783e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2477834
Ave neighs/atom = 619.458
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 = 273.191397026702, Press = 1.43689134959607
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -16679.918   -16679.918   -16819.946   -16819.946    270.89293    270.89293     44063.49     44063.49   -969.48495   -969.48495 
   16000    -16674.22    -16674.22   -16815.424   -16815.424    273.16907    273.16907    44060.045    44060.045   -456.82583   -456.82583 
Loop time of 119.626 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.722 ns/day, 33.229 hours/ns, 8.359 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.92     | 118.92     | 118.92     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23128    | 0.23128    | 0.23128    |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39424    | 0.39424    | 0.39424    |   0.0 |  0.33
Other   |            | 0.07957    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47506e+06 ave 2.47506e+06 max 2.47506e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475058
Ave neighs/atom = 618.764
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 = 273.324057376252, Press = -5.13610947021121
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -16674.22    -16674.22   -16815.424   -16815.424    273.16907    273.16907    44060.045    44060.045   -456.82583   -456.82583 
   17000   -16678.751   -16678.751   -16820.444   -16820.444    274.11287    274.11287    44012.296    44012.296    1133.8374    1133.8374 
Loop time of 111.668 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.774 ns/day, 31.019 hours/ns, 8.955 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.11     | 111.11     | 111.11     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18113    | 0.18113    | 0.18113    |   0.0 |  0.16
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.33443    | 0.33443    | 0.33443    |   0.0 |  0.30
Other   |            | 0.04672    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47521e+06 ave 2.47521e+06 max 2.47521e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475206
Ave neighs/atom = 618.802
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 = 273.42682451352, Press = -1.03933911483942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -16678.751   -16678.751   -16820.444   -16820.444    274.11287    274.11287    44012.296    44012.296    1133.8374    1133.8374 
   18000   -16674.564   -16674.564   -16818.704   -16818.704    278.84885    278.84885    44079.607    44079.607   -1447.3221   -1447.3221 
Loop time of 126.191 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.685 ns/day, 35.053 hours/ns, 7.924 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    | 125.45     | 125.45     | 125.45     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25174    | 0.25174    | 0.25174    |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.45855    | 0.45855    | 0.45855    |   0.0 |  0.36
Other   |            | 0.02789    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.4773e+06 ave 2.4773e+06 max 2.4773e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2477304
Ave neighs/atom = 619.326
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 = 273.453202165735, Press = -0.199203029708511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -16674.564   -16674.564   -16818.704   -16818.704    278.84885    278.84885    44079.607    44079.607   -1447.3221   -1447.3221 
   19000   -16677.083   -16677.083   -16820.489   -16820.489    277.42916    277.42916    44040.172    44040.172    31.725468    31.725468 
Loop time of 131.338 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.658 ns/day, 36.483 hours/ns, 7.614 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.53     | 130.53     | 130.53     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20465    | 0.20465    | 0.20465    |   0.0 |  0.16
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.47251    | 0.47251    | 0.47251    |   0.0 |  0.36
Other   |            | 0.1293     |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47455e+06 ave 2.47455e+06 max 2.47455e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2474546
Ave neighs/atom = 618.636
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 = 273.372368641743, Press = -5.09463973846699
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -16677.083   -16677.083   -16820.489   -16820.489    277.42916    277.42916    44040.172    44040.172    31.725468    31.725468 
   20000   -16684.275   -16684.275   -16823.462   -16823.462    269.26595    269.26595    43993.256    43993.256    1676.8166    1676.8166 
Loop time of 129.66 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.666 ns/day, 36.017 hours/ns, 7.712 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.51     | 128.51     | 128.51     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.36071    | 0.36071    | 0.36071    |   0.0 |  0.28
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.70234    | 0.70234    | 0.70234    |   0.0 |  0.54
Other   |            | 0.08693    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.4761e+06 ave 2.4761e+06 max 2.4761e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2476102
Ave neighs/atom = 619.025
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 = 273.290971658702, Press = 1.68574258715934
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -16684.275   -16684.275   -16823.462   -16823.462    269.26595    269.26595    43993.256    43993.256    1676.8166    1676.8166 
   21000   -16676.163   -16676.163   -16819.174   -16819.174    276.66452    276.66452    44100.951    44100.951   -2401.5952   -2401.5952 
Loop time of 121.51 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.711 ns/day, 33.753 hours/ns, 8.230 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.82     | 120.82     | 120.82     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25963    | 0.25963    | 0.25963    |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40085    | 0.40085    | 0.40085    |   0.0 |  0.33
Other   |            | 0.02664    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47835e+06 ave 2.47835e+06 max 2.47835e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2478354
Ave neighs/atom = 619.588
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 = 273.252486650639, Press = -1.52207407222977
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -16676.163   -16676.163   -16819.174   -16819.174    276.66452    276.66452    44100.951    44100.951   -2401.5952   -2401.5952 
   22000   -16680.281   -16680.281   -16820.491   -16820.491    271.24542    271.24542    44026.568    44026.568    524.56996    524.56996 
Loop time of 118.76 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.728 ns/day, 32.989 hours/ns, 8.420 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.13     | 118.13     | 118.13     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1678     | 0.1678     | 0.1678     |   0.0 |  0.14
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.3506     | 0.3506     | 0.3506     |   0.0 |  0.30
Other   |            | 0.1068     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47351e+06 ave 2.47351e+06 max 2.47351e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2473514
Ave neighs/atom = 618.379
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.271573682937, Press = -2.5995753043254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -16680.281   -16680.281   -16820.491   -16820.491    271.24542    271.24542    44026.568    44026.568    524.56996    524.56996 
   23000   -16674.162   -16674.162   -16819.166   -16819.166    280.51975    280.51975    44042.547    44042.547     91.03739     91.03739 
Loop time of 121.359 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.712 ns/day, 33.711 hours/ns, 8.240 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.46     | 120.46     | 120.46     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28234    | 0.28234    | 0.28234    |   0.0 |  0.23
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.55344    | 0.55344    | 0.55344    |   0.0 |  0.46
Other   |            | 0.06719    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47636e+06 ave 2.47636e+06 max 2.47636e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2476356
Ave neighs/atom = 619.089
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 = 273.340567112747, Press = -0.520362782756872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -16674.162   -16674.162   -16819.166   -16819.166    280.51975    280.51975    44042.547    44042.547     91.03739     91.03739 
   24000   -16678.464   -16678.464   -16820.365   -16820.365    274.51603    274.51603    44057.315    44057.315   -699.91842   -699.91842 
Loop time of 124.173 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.696 ns/day, 34.493 hours/ns, 8.053 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.47     | 123.47     | 123.47     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24576    | 0.24576    | 0.24576    |   0.0 |  0.20
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.36447    | 0.36447    | 0.36447    |   0.0 |  0.29
Other   |            | 0.09712    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47568e+06 ave 2.47568e+06 max 2.47568e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475682
Ave neighs/atom = 618.92
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 = 273.333784904059, Press = -1.67705332284003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -16678.464   -16678.464   -16820.365   -16820.365    274.51603    274.51603    44057.315    44057.315   -699.91842   -699.91842 
   25000   -16677.057   -16677.057   -16818.981   -16818.981    274.56238    274.56238     44007.58     44007.58    1463.8967    1463.8967 
Loop time of 121.692 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.710 ns/day, 33.803 hours/ns, 8.217 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.16     | 121.16     | 121.16     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17059    | 0.17059    | 0.17059    |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.31653    | 0.31653    | 0.31653    |   0.0 |  0.26
Other   |            | 0.04666    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47531e+06 ave 2.47531e+06 max 2.47531e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475310
Ave neighs/atom = 618.827
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.282480780971, Press = -2.48766255486962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -16677.057   -16677.057   -16818.981   -16818.981    274.56238    274.56238     44007.58     44007.58    1463.8967    1463.8967 
   26000   -16677.058   -16677.058   -16818.209   -16818.209    273.06502    273.06502    44042.958    44042.958    49.204096    49.204096 
Loop time of 117.507 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.735 ns/day, 32.641 hours/ns, 8.510 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.97     | 116.97     | 116.97     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14947    | 0.14947    | 0.14947    |   0.0 |  0.13
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.33244    | 0.33244    | 0.33244    |   0.0 |  0.28
Other   |            | 0.05655    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47703e+06 ave 2.47703e+06 max 2.47703e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2477028
Ave neighs/atom = 619.257
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 = 273.26196828261, Press = 1.97262724565194
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -16677.058   -16677.058   -16818.209   -16818.209    273.06502    273.06502    44042.958    44042.958    49.204096    49.204096 
   27000   -16681.537   -16681.537   -16819.685   -16819.685    267.25737    267.25737    44072.913    44072.913   -1384.5963   -1384.5963 
Loop time of 113.677 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.760 ns/day, 31.577 hours/ns, 8.797 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.07     | 113.07     | 113.07     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19035    | 0.19035    | 0.19035    |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38376    | 0.38376    | 0.38376    |   0.0 |  0.34
Other   |            | 0.02828    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47579e+06 ave 2.47579e+06 max 2.47579e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475786
Ave neighs/atom = 618.947
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 = 273.203070567007, Press = -2.50146635622915
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -16681.537   -16681.537   -16819.685   -16819.685    267.25737    267.25737    44072.913    44072.913   -1384.5963   -1384.5963 
   28000    -16676.97    -16676.97   -16821.178   -16821.178    278.98112    278.98112    44018.012    44018.012    917.68688    917.68688 
Loop time of 115.779 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.746 ns/day, 32.161 hours/ns, 8.637 timesteps/s
43.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.06     | 115.06     | 115.06     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20817    | 0.20817    | 0.20817    |   0.0 |  0.18
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46221    | 0.46221    | 0.46221    |   0.0 |  0.40
Other   |            | 0.04737    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47463e+06 ave 2.47463e+06 max 2.47463e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2474632
Ave neighs/atom = 618.658
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 = 273.162076361716, Press = -1.24413865053964
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -16676.97    -16676.97   -16821.178   -16821.178    278.98112    278.98112    44018.012    44018.012    917.68688    917.68688 
   29000   -16682.533   -16682.533   -16822.565   -16822.565    270.90203    270.90203    44048.029    44048.029    -510.8682    -510.8682 
Loop time of 109.622 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.788 ns/day, 30.450 hours/ns, 9.122 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.99     | 108.99     | 108.99     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19871    | 0.19871    | 0.19871    |   0.0 |  0.18
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.35315    | 0.35315    | 0.35315    |   0.0 |  0.32
Other   |            | 0.08197    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47667e+06 ave 2.47667e+06 max 2.47667e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2476666
Ave neighs/atom = 619.167
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 = 273.095399247914, Press = -0.31375087603558
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -16682.533   -16682.533   -16822.565   -16822.565    270.90203    270.90203    44048.029    44048.029    -510.8682    -510.8682 
   30000   -16680.283   -16680.283   -16819.009   -16819.009    268.37456    268.37456    44045.066    44045.066   -132.10376   -132.10376 
Loop time of 109.018 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.793 ns/day, 30.283 hours/ns, 9.173 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    | 108.46     | 108.46     | 108.46     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20755    | 0.20755    | 0.20755    |   0.0 |  0.19
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.2882     | 0.2882     | 0.2882     |   0.0 |  0.26
Other   |            | 0.06633    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47618e+06 ave 2.47618e+06 max 2.47618e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2476178
Ave neighs/atom = 619.044
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 = 273.08523453555, Press = -1.77148541861129
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -16680.283   -16680.283   -16819.009   -16819.009    268.37456    268.37456    44045.066    44045.066   -132.10376   -132.10376 
   31000   -16675.393   -16675.393   -16816.733   -16816.733    273.43076    273.43076    44004.463    44004.463    1757.5857    1757.5857 
Loop time of 101.783 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.849 ns/day, 28.273 hours/ns, 9.825 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.21     | 101.21     | 101.21     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14711    | 0.14711    | 0.14711    |   0.0 |  0.14
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37645    | 0.37645    | 0.37645    |   0.0 |  0.37
Other   |            | 0.04569    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.47566e+06 ave 2.47566e+06 max 2.47566e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2475664
Ave neighs/atom = 618.916
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
44041.6284186355

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0