# 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 3.487144187092781*${_u_distance}
variable latticeconst_converted equal 3.487144187092781*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.48714418709278
Lattice spacing in x,y,z = 3.48714 3.48714 3.48714
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (34.8714 34.8714 34.8714)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000339985 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 EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
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 42404.2821061725    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 42404.2821061725/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 42404.2821061725/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 42404.2821061725/(1*1*${_u_distance})
variable      V0_metal equal 42404.2821061725/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 42404.2821061725*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 42404.2821061725 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 7.61876
  ghost atom cutoff = 7.61876
  binsize = 3.80938, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.61876
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17661.695   -17661.695   -17813.228   -17813.228       293.15       293.15    42404.282    42404.282    3816.9348    3816.9348 
    1000   -17497.713   -17497.713   -17656.868   -17656.868    307.89661    307.89661     42930.06     42930.06    642.76157    642.76157 
Loop time of 114.41 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.755 ns/day, 31.780 hours/ns, 8.741 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.73     | 113.73     | 113.73     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1928     | 0.1928     | 0.1928     |   0.0 |  0.17
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.42737    | 0.42737    | 0.42737    |   0.0 |  0.37
Other   |            | 0.06151    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17497.713   -17497.713   -17656.868   -17656.868    307.89661    307.89661     42930.06     42930.06    642.76157    642.76157 
    2000   -17511.233   -17511.233   -17657.998   -17657.998    283.92691    283.92691    42937.534    42937.534   -77.778727   -77.778727 
Loop time of 118.232 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.731 ns/day, 32.842 hours/ns, 8.458 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    | 117.63     | 117.63     | 117.63     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15297    | 0.15297    | 0.15297    |   0.0 |  0.13
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.36671    | 0.36671    | 0.36671    |   0.0 |  0.31
Other   |            | 0.07891    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702794 ave 702794 max 702794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702794
Ave neighs/atom = 175.698
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17511.233   -17511.233   -17657.998   -17657.998    283.92691    283.92691    42937.534    42937.534   -77.778727   -77.778727 
    3000   -17504.968   -17504.968   -17660.571   -17660.571    301.02409    301.02409      42954.4      42954.4   -782.56224   -782.56224 
Loop time of 115.284 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.749 ns/day, 32.023 hours/ns, 8.674 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.69     | 114.69     | 114.69     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052464   | 0.052464   | 0.052464   |   0.0 |  0.05
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.45717    | 0.45717    | 0.45717    |   0.0 |  0.40
Other   |            | 0.08148    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702646 ave 702646 max 702646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702646
Ave neighs/atom = 175.661
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17504.968   -17504.968   -17660.571   -17660.571    301.02409    301.02409      42954.4      42954.4   -782.56224   -782.56224 
    4000   -17506.339   -17506.339   -17656.993   -17656.993    291.45182    291.45182    42947.185    42947.185   -230.02418   -230.02418 
Loop time of 114.131 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.757 ns/day, 31.703 hours/ns, 8.762 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.45     | 113.45     | 113.45     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1531     | 0.1531     | 0.1531     |   0.0 |  0.13
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.48501    | 0.48501    | 0.48501    |   0.0 |  0.42
Other   |            | 0.04145    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702810 ave 702810 max 702810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702810
Ave neighs/atom = 175.702
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17506.339   -17506.339   -17656.993   -17656.993    291.45182    291.45182    42947.185    42947.185   -230.02418   -230.02418 
    5000   -17508.275   -17508.275   -17660.444   -17660.444    294.38227    294.38227    42917.949    42917.949    587.67946    587.67946 
Loop time of 111.004 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.778 ns/day, 30.835 hours/ns, 9.009 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.38     | 110.38     | 110.38     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21023    | 0.21023    | 0.21023    |   0.0 |  0.19
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.35658    | 0.35658    | 0.35658    |   0.0 |  0.32
Other   |            | 0.06118    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702744 ave 702744 max 702744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702744
Ave neighs/atom = 175.686
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 = 293.955956675111, Press = 464.275727411217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17508.275   -17508.275   -17660.444   -17660.444    294.38227    294.38227    42917.949    42917.949    587.67946    587.67946 
    6000   -17503.348   -17503.348   -17655.539   -17655.539    294.42366    294.42366    42881.277    42881.277    2603.1785    2603.1785 
Loop time of 112.092 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.771 ns/day, 31.137 hours/ns, 8.921 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    | 111.49     | 111.49     | 111.49     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17286    | 0.17286    | 0.17286    |   0.0 |  0.15
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.39109    | 0.39109    | 0.39109    |   0.0 |  0.35
Other   |            | 0.04134    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702880 ave 702880 max 702880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702880
Ave neighs/atom = 175.72
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.64627354511, Press = 18.5525102901937
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17503.348   -17503.348   -17655.539   -17655.539    294.42366    294.42366    42881.277    42881.277    2603.1785    2603.1785 
    7000   -17509.788   -17509.788   -17659.563   -17659.563    289.74824    289.74824    42896.432    42896.432    1445.5071    1445.5071 
Loop time of 112.114 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.771 ns/day, 31.143 hours/ns, 8.920 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.58     | 111.58     | 111.58     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10371    | 0.10371    | 0.10371    |   0.0 |  0.09
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39256    | 0.39256    | 0.39256    |   0.0 |  0.35
Other   |            | 0.04166    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703046 ave 703046 max 703046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703046
Ave neighs/atom = 175.762
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 = 292.997143247361, Press = -18.9845368198159
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17509.788   -17509.788   -17659.563   -17659.563    289.74824    289.74824    42896.432    42896.432    1445.5071    1445.5071 
    8000   -17504.657   -17504.657   -17656.957   -17656.957    294.63427    294.63427    42961.062    42961.062    -770.8818    -770.8818 
Loop time of 112.63 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.767 ns/day, 31.286 hours/ns, 8.879 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.95     | 111.95     | 111.95     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13261    | 0.13261    | 0.13261    |   0.0 |  0.12
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.50288    | 0.50288    | 0.50288    |   0.0 |  0.45
Other   |            | 0.04137    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703008 ave 703008 max 703008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703008
Ave neighs/atom = 175.752
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 = 292.818672804258, Press = -6.30269037329436
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17504.657   -17504.657   -17656.957   -17656.957    294.63427    294.63427    42961.062    42961.062    -770.8818    -770.8818 
    9000   -17506.468   -17506.468   -17656.919   -17656.919    291.05814    291.05814    42970.091    42970.091   -1104.1466   -1104.1466 
Loop time of 107.183 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.806 ns/day, 29.773 hours/ns, 9.330 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.63     | 106.63     | 106.63     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1526     | 0.1526     | 0.1526     |   0.0 |  0.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33899    | 0.33899    | 0.33899    |   0.0 |  0.32
Other   |            | 0.0612     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702726 ave 702726 max 702726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702726
Ave neighs/atom = 175.681
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 = 293.457862791779, Press = 3.48868681117209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17506.468   -17506.468   -17656.919   -17656.919    291.05814    291.05814    42970.091    42970.091   -1104.1466   -1104.1466 
   10000   -17503.086   -17503.086    -17656.57    -17656.57    296.92495    296.92495    42951.518    42951.518   -304.66678   -304.66678 
Loop time of 108.184 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.799 ns/day, 30.051 hours/ns, 9.244 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.58     | 107.58     | 107.58     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16338    | 0.16338    | 0.16338    |   0.0 |  0.15
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.42103    | 0.42103    | 0.42103    |   0.0 |  0.39
Other   |            | 0.02147    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702732 ave 702732 max 702732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702732
Ave neighs/atom = 175.683
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 = 293.559948601017, Press = 8.95883916671408
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17503.086   -17503.086    -17656.57    -17656.57    296.92495    296.92495    42951.518    42951.518   -304.66678   -304.66678 
   11000   -17509.811   -17509.811   -17660.408   -17660.408    291.34029    291.34029    42926.101    42926.101    158.82133    158.82133 
Loop time of 108.49 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.796 ns/day, 30.136 hours/ns, 9.217 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    | 107.91     | 107.91     | 107.91     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12253    | 0.12253    | 0.12253    |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43633    | 0.43633    | 0.43633    |   0.0 |  0.40
Other   |            | 0.02149    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702762 ave 702762 max 702762 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702762
Ave neighs/atom = 175.69
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 = 293.525305173031, Press = 7.62161045231053
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17509.811   -17509.811   -17660.408   -17660.408    291.34029    291.34029    42926.101    42926.101    158.82133    158.82133 
   12000   -17504.211   -17504.211     -17657.1     -17657.1     295.7758     295.7758    42878.193    42878.193    2520.6141    2520.6141 
Loop time of 108.819 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.794 ns/day, 30.227 hours/ns, 9.190 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    | 108.15     | 108.15     | 108.15     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15315    | 0.15315    | 0.15315    |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.47063    | 0.47063    | 0.47063    |   0.0 |  0.43
Other   |            | 0.04148    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702964 ave 702964 max 702964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702964
Ave neighs/atom = 175.741
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 = 293.266942234469, Press = 9.04102421794038
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17504.211   -17504.211     -17657.1     -17657.1     295.7758     295.7758    42878.193    42878.193    2520.6141    2520.6141 
   13000   -17506.441   -17506.441    -17658.94    -17658.94    295.01932    295.01932    42877.111    42877.111    2385.8665    2385.8665 
Loop time of 106.891 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.808 ns/day, 29.692 hours/ns, 9.355 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.23     | 106.23     | 106.23     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27304    | 0.27304    | 0.27304    |   0.0 |  0.26
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.3411     | 0.3411     | 0.3411     |   0.0 |  0.32
Other   |            | 0.05095    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703018 ave 703018 max 703018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703018
Ave neighs/atom = 175.755
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.206409192021, Press = -1.0572007926724
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17506.441   -17506.441    -17658.94    -17658.94    295.01932    295.01932    42877.111    42877.111    2385.8665    2385.8665 
   14000   -17506.713   -17506.713   -17658.032   -17658.032    292.73633    292.73633    42936.879    42936.879    94.536888    94.536888 
Loop time of 109.203 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.791 ns/day, 30.334 hours/ns, 9.157 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    | 108.58     | 108.58     | 108.58     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15421    | 0.15421    | 0.15421    |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40364    | 0.40364    | 0.40364    |   0.0 |  0.37
Other   |            | 0.0614     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703016 ave 703016 max 703016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703016
Ave neighs/atom = 175.754
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 = 293.141571847856, Press = -2.95742842765359
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17506.713   -17506.713   -17658.032   -17658.032    292.73633    292.73633    42936.879    42936.879    94.536888    94.536888 
   15000   -17511.043   -17511.043   -17657.648   -17657.648    283.61659    283.61659    42944.706    42944.706   -328.07799   -328.07799 
Loop time of 106.903 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.808 ns/day, 29.695 hours/ns, 9.354 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.39     | 106.39     | 106.39     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15283    | 0.15283    | 0.15283    |   0.0 |  0.14
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31471    | 0.31471    | 0.31471    |   0.0 |  0.29
Other   |            | 0.04117    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702752 ave 702752 max 702752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702752
Ave neighs/atom = 175.688
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 = 292.92359785485, Press = -0.473810336134838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17511.043   -17511.043   -17657.648   -17657.648    283.61659    283.61659    42944.706    42944.706   -328.07799   -328.07799 
   16000   -17504.802   -17504.802   -17655.415   -17655.415    291.37114    291.37114    42968.478    42968.478    -929.7227    -929.7227 
Loop time of 108.033 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.800 ns/day, 30.009 hours/ns, 9.256 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.56     | 107.56     | 107.56     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11049    | 0.11049    | 0.11049    |   0.0 |  0.10
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34479    | 0.34479    | 0.34479    |   0.0 |  0.32
Other   |            | 0.02156    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702824 ave 702824 max 702824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702824
Ave neighs/atom = 175.706
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 = 292.866824987073, Press = 2.18172902441333
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17504.802   -17504.802   -17655.415   -17655.415    291.37114    291.37114    42968.478    42968.478    -929.7227    -929.7227 
   17000   -17506.668   -17506.668   -17659.791   -17659.791    296.22709    296.22709     42951.21     42951.21   -717.30502   -717.30502 
Loop time of 109.73 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.787 ns/day, 30.481 hours/ns, 9.113 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    | 109.31     | 109.31     | 109.31     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11272    | 0.11272    | 0.11272    |   0.0 |  0.10
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.29062    | 0.29062    | 0.29062    |   0.0 |  0.26
Other   |            | 0.02111    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702504 ave 702504 max 702504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702504
Ave neighs/atom = 175.626
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 = 292.862237462543, Press = 3.33414718216066
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17506.668   -17506.668   -17659.791   -17659.791    296.22709    296.22709     42951.21     42951.21   -717.30502   -717.30502 
   18000   -17508.197   -17508.197   -17660.694   -17660.694    295.01628    295.01628    42927.712    42927.712    111.46044    111.46044 
Loop time of 106.562 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.811 ns/day, 29.600 hours/ns, 9.384 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.89     | 105.89     | 105.89     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22493    | 0.22493    | 0.22493    |   0.0 |  0.21
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.40381    | 0.40381    | 0.40381    |   0.0 |  0.38
Other   |            | 0.04141    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702882 ave 702882 max 702882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702882
Ave neighs/atom = 175.72
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.793546820119, Press = 3.53201073000203
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17508.197   -17508.197   -17660.694   -17660.694    295.01628    295.01628    42927.712    42927.712    111.46044    111.46044 
   19000   -17500.733   -17500.733   -17654.358   -17654.358    297.19719    297.19719    42912.227    42912.227    1559.0413    1559.0413 
Loop time of 106.116 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.814 ns/day, 29.477 hours/ns, 9.424 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.56     | 105.56     | 105.56     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13302    | 0.13302    | 0.13302    |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36128    | 0.36128    | 0.36128    |   0.0 |  0.34
Other   |            | 0.0613     |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702854 ave 702854 max 702854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702854
Ave neighs/atom = 175.714
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 = 292.777196738865, Press = 2.62177480089548
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17500.733   -17500.733   -17654.358   -17654.358    297.19719    297.19719    42912.227    42912.227    1559.0413    1559.0413 
   20000   -17506.718   -17506.718   -17659.392   -17659.392    295.35774    295.35774    42902.226    42902.226    1309.0581    1309.0581 
Loop time of 107.6 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.803 ns/day, 29.889 hours/ns, 9.294 timesteps/s
41.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.01     | 107.01     | 107.01     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11314    | 0.11314    | 0.11314    |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43607    | 0.43607    | 0.43607    |   0.0 |  0.41
Other   |            | 0.04146    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702998 ave 702998 max 702998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702998
Ave neighs/atom = 175.75
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 = 292.83485393328, Press = -1.44477441528092
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17506.718   -17506.718   -17659.392   -17659.392    295.35774    295.35774    42902.226    42902.226    1309.0581    1309.0581 
   21000   -17506.148   -17506.148    -17657.58    -17657.58    292.95527    292.95527    42963.324    42963.324   -918.86634   -918.86634 
Loop time of 108.531 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.796 ns/day, 30.147 hours/ns, 9.214 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    | 107.89     | 107.89     | 107.89     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21302    | 0.21302    | 0.21302    |   0.0 |  0.20
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.38135    | 0.38135    | 0.38135    |   0.0 |  0.35
Other   |            | 0.04145    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703052 ave 703052 max 703052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703052
Ave neighs/atom = 175.763
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 = 292.894798607662, Press = -2.45390677003508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17506.148   -17506.148    -17657.58    -17657.58    292.95527    292.95527    42963.324    42963.324   -918.86634   -918.86634 
   22000   -17512.525   -17512.525   -17661.261   -17661.261    287.74052    287.74052    43021.398    43021.398   -3739.6614   -3739.6614 
Loop time of 108.219 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.798 ns/day, 30.061 hours/ns, 9.241 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.74     | 107.74     | 107.74     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11296    | 0.11296    | 0.11296    |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30124    | 0.30124    | 0.30124    |   0.0 |  0.28
Other   |            | 0.06123    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702616 ave 702616 max 702616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702616
Ave neighs/atom = 175.654
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 = 292.801552531114, Press = -0.275156003740324
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17512.525   -17512.525   -17661.261   -17661.261    287.74052    287.74052    43021.398    43021.398   -3739.6614   -3739.6614 
   23000   -17508.705   -17508.705   -17660.555   -17660.555    293.76466    293.76466    42979.803    42979.803   -1929.5964   -1929.5964 
Loop time of 108.311 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.798 ns/day, 30.086 hours/ns, 9.233 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.72     | 107.72     | 107.72     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11307    | 0.11307    | 0.11307    |   0.0 |  0.10
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.392      | 0.392      | 0.392      |   0.0 |  0.36
Other   |            | 0.0816     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702624 ave 702624 max 702624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702624
Ave neighs/atom = 175.656
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 = 292.820151143108, Press = 3.59475414850985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17508.705   -17508.705   -17660.555   -17660.555    293.76466    293.76466    42979.803    42979.803   -1929.5964   -1929.5964 
   24000   -17508.299   -17508.299   -17658.358   -17658.358    290.29922    290.29922    42933.828    42933.828    117.17747    117.17747 
Loop time of 108.052 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.800 ns/day, 30.014 hours/ns, 9.255 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.43     | 107.43     | 107.43     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13332    | 0.13332    | 0.13332    |   0.0 |  0.12
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.4229     | 0.4229     | 0.4229     |   0.0 |  0.39
Other   |            | 0.06152    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702722 ave 702722 max 702722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702722
Ave neighs/atom = 175.68
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 = 292.854797683476, Press = 3.14112340060253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17508.299   -17508.299   -17658.358   -17658.358    290.29922    290.29922    42933.828    42933.828    117.17747    117.17747 
   25000   -17505.943   -17505.943   -17658.613   -17658.613    295.34954    295.34954     42911.61     42911.61    1016.2276    1016.2276 
Loop time of 110.523 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.782 ns/day, 30.701 hours/ns, 9.048 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.89     | 109.89     | 109.89     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13449    | 0.13449    | 0.13449    |   0.0 |  0.12
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.45263    | 0.45263    | 0.45263    |   0.0 |  0.41
Other   |            | 0.04159    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702788 ave 702788 max 702788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702788
Ave neighs/atom = 175.697
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 = 292.935228740853, Press = 2.02751281943949
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17505.943   -17505.943   -17658.613   -17658.613    295.34954    295.34954     42911.61     42911.61    1016.2276    1016.2276 
   26000   -17511.127   -17511.127   -17660.948   -17660.948    289.83842    289.83842    42894.014    42894.014    1410.9118    1410.9118 
Loop time of 108.716 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.795 ns/day, 30.199 hours/ns, 9.198 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    | 108.24     | 108.24     | 108.24     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15287    | 0.15287    | 0.15287    |   0.0 |  0.14
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.28115    | 0.28115    | 0.28115    |   0.0 |  0.26
Other   |            | 0.04148    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702786 ave 702786 max 702786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702786
Ave neighs/atom = 175.696
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 = 292.819890361244, Press = 0.203538766846965
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17511.127   -17511.127   -17660.948   -17660.948    289.83842    289.83842    42894.014    42894.014    1410.9118    1410.9118 
   27000   -17506.204   -17506.204   -17657.251   -17657.251    292.21239    292.21239    42948.681    42948.681   -331.95978   -331.95978 
Loop time of 116.327 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.743 ns/day, 32.313 hours/ns, 8.596 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    | 115.68     | 115.68     | 115.68     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13302    | 0.13302    | 0.13302    |   0.0 |  0.11
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.47611    | 0.47611    | 0.47611    |   0.0 |  0.41
Other   |            | 0.04104    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702990 ave 702990 max 702990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702990
Ave neighs/atom = 175.748
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 = 292.816777796619, Press = -3.55756493201578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17506.204   -17506.204   -17657.251   -17657.251    292.21239    292.21239    42948.681    42948.681   -331.95978   -331.95978 
   28000   -17505.598   -17505.598   -17657.898   -17657.898    294.63635    294.63635    43000.382    43000.382   -2520.8278   -2520.8278 
Loop time of 121.62 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.710 ns/day, 33.783 hours/ns, 8.222 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.81     | 120.81     | 120.81     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24294    | 0.24294    | 0.24294    |   0.0 |  0.20
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.52999    | 0.52999    | 0.52999    |   0.0 |  0.44
Other   |            | 0.04115    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702848 ave 702848 max 702848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702848
Ave neighs/atom = 175.712
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 = 292.824196948566, Press = -0.142345234653889
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17505.598   -17505.598   -17657.898   -17657.898    294.63635    294.63635    43000.382    43000.382   -2520.8278   -2520.8278 
   29000   -17508.789   -17508.789    -17660.22    -17660.22    292.95448    292.95448    42959.442    42959.442   -1193.9901   -1193.9901 
Loop time of 116.698 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.740 ns/day, 32.416 hours/ns, 8.569 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.07     | 116.07     | 116.07     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19257    | 0.19257    | 0.19257    |   0.0 |  0.17
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40015    | 0.40015    | 0.40015    |   0.0 |  0.34
Other   |            | 0.03723    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702596 ave 702596 max 702596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702596
Ave neighs/atom = 175.649
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 = 292.880607242959, Press = 1.56022841921454
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17508.789   -17508.789    -17660.22    -17660.22    292.95448    292.95448    42959.442    42959.442   -1193.9901   -1193.9901 
   30000   -17509.258   -17509.258   -17659.592   -17659.592    290.83211    290.83211    42945.802    42945.802   -486.10421   -486.10421 
Loop time of 129.157 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.669 ns/day, 35.877 hours/ns, 7.743 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.47     | 128.47     | 128.47     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17225    | 0.17225    | 0.17225    |   0.0 |  0.13
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.45127    | 0.45127    | 0.45127    |   0.0 |  0.35
Other   |            | 0.06098    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702482 ave 702482 max 702482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702482
Ave neighs/atom = 175.62
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 = 292.967935590203, Press = 2.48451198818111
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17509.258   -17509.258   -17659.592   -17659.592    290.83211    290.83211    42945.802    42945.802   -486.10421   -486.10421 
   31000   -17504.552   -17504.552   -17656.048   -17656.048     293.0785     293.0785     42913.51     42913.51    1213.9868    1213.9868 
Loop time of 133.291 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.648 ns/day, 37.025 hours/ns, 7.502 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    | 132.48     | 132.48     | 132.48     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11217    | 0.11217    | 0.11217    |   0.0 |  0.08
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.66168    | 0.66168    | 0.66168    |   0.0 |  0.50
Other   |            | 0.0414     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702708 ave 702708 max 702708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702708
Ave neighs/atom = 175.677
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 = 293.005316505391, Press = 2.58990282189741
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17504.552   -17504.552   -17656.048   -17656.048     293.0785     293.0785     42913.51     42913.51    1213.9868    1213.9868 
   32000   -17507.751   -17507.751   -17656.892   -17656.892    288.52206    288.52206    42870.824    42870.824    2764.4801    2764.4801 
Loop time of 133.162 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.649 ns/day, 36.989 hours/ns, 7.510 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    | 132.31     | 132.31     | 132.31     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21506    | 0.21506    | 0.21506    |   0.0 |  0.16
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.5517     | 0.5517     | 0.5517     |   0.0 |  0.41
Other   |            | 0.08112    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702796 ave 702796 max 702796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702796
Ave neighs/atom = 175.699
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 = 292.995201062468, Press = 1.45348767254943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17507.751   -17507.751   -17656.892   -17656.892    288.52206    288.52206    42870.824    42870.824    2764.4801    2764.4801 
   33000   -17506.742   -17506.742   -17659.891   -17659.891    296.27817    296.27817    42884.642    42884.642    2000.1772    2000.1772 
Loop time of 131.816 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.655 ns/day, 36.615 hours/ns, 7.586 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.22     | 131.22     | 131.22     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13188    | 0.13188    | 0.13188    |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41947    | 0.41947    | 0.41947    |   0.0 |  0.32
Other   |            | 0.0408     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703072 ave 703072 max 703072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703072
Ave neighs/atom = 175.768
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 = 293.010256764331, Press = -1.49413259728529
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -17506.742   -17506.742   -17659.891   -17659.891    296.27817    296.27817    42884.642    42884.642    2000.1772    2000.1772 
   34000   -17502.298   -17502.298   -17656.204   -17656.204    297.74173    297.74173    42960.734    42960.734   -651.24408   -651.24408 
Loop time of 128.934 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.670 ns/day, 35.815 hours/ns, 7.756 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.24     | 128.24     | 128.24     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21223    | 0.21223    | 0.21223    |   0.0 |  0.16
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44026    | 0.44026    | 0.44026    |   0.0 |  0.34
Other   |            | 0.041      |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702948 ave 702948 max 702948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702948
Ave neighs/atom = 175.737
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 = 293.001813498478, Press = -0.679359380251603
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17502.298   -17502.298   -17656.204   -17656.204    297.74173    297.74173    42960.734    42960.734   -651.24408   -651.24408 
   35000   -17508.249   -17508.249   -17658.506   -17658.506    290.68317    290.68317     42960.78     42960.78   -981.87017   -981.87017 
Loop time of 128.093 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.675 ns/day, 35.581 hours/ns, 7.807 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.28     | 127.28     | 127.28     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17241    | 0.17241    | 0.17241    |   0.0 |  0.13
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.54009    | 0.54009    | 0.54009    |   0.0 |  0.42
Other   |            | 0.1012     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702622 ave 702622 max 702622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702622
Ave neighs/atom = 175.655
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 = 293.044244876609, Press = 0.564205666206907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17508.249   -17508.249   -17658.506   -17658.506    290.68317    290.68317     42960.78     42960.78   -981.87017   -981.87017 
   36000   -17504.516   -17504.516   -17658.117   -17658.117    297.15111    297.15111    42963.397    42963.397   -999.29205   -999.29205 
Loop time of 123.863 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.698 ns/day, 34.406 hours/ns, 8.073 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.23     | 123.23     | 123.23     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17213    | 0.17213    | 0.17213    |   0.0 |  0.14
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35974    | 0.35974    | 0.35974    |   0.0 |  0.29
Other   |            | 0.1011     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702624 ave 702624 max 702624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702624
Ave neighs/atom = 175.656
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 = 293.07553212492, Press = 1.75504107081785
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17504.516   -17504.516   -17658.117   -17658.117    297.15111    297.15111    42963.397    42963.397   -999.29205   -999.29205 
   37000   -17509.406   -17509.406   -17660.329   -17660.329    291.97016    291.97016    42920.766    42920.766    445.41362    445.41362 
Loop time of 121.548 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.711 ns/day, 33.763 hours/ns, 8.227 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.83     | 120.83     | 120.83     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17154    | 0.17154    | 0.17154    |   0.0 |  0.14
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50904    | 0.50904    | 0.50904    |   0.0 |  0.42
Other   |            | 0.04112    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702794 ave 702794 max 702794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702794
Ave neighs/atom = 175.698
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 = 293.070906524558, Press = 2.60139667955487
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17509.406   -17509.406   -17660.329   -17660.329    291.97016    291.97016    42920.766    42920.766    445.41362    445.41362 
   38000   -17500.277   -17500.277   -17657.506   -17657.506    304.17023    304.17023    42867.969    42867.969    3035.6571    3035.6571 
Loop time of 120.502 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.717 ns/day, 33.473 hours/ns, 8.299 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.83     | 119.83     | 119.83     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13211    | 0.13211    | 0.13211    |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47989    | 0.47989    | 0.47989    |   0.0 |  0.40
Other   |            | 0.06095    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  702870 ave 702870 max 702870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702870
Ave neighs/atom = 175.718
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 = 293.106824075777, Press = 2.52807075392095
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17500.277   -17500.277   -17657.506   -17657.506    304.17023    304.17023    42867.969    42867.969    3035.6571    3035.6571 
   39000   -17506.911   -17506.911    -17657.89    -17657.89    292.07996    292.07996    42897.116    42897.116    1624.1854    1624.1854 
Loop time of 120.263 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.718 ns/day, 33.406 hours/ns, 8.315 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.77     | 119.77     | 119.77     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1322     | 0.1322     | 0.1322     |   0.0 |  0.11
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.31638    | 0.31638    | 0.31638    |   0.0 |  0.26
Other   |            | 0.04104    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  703148 ave 703148 max 703148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703148
Ave neighs/atom = 175.787
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
42938.4482854966

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0