[QE-users] Slow AIMD (BOMD and CPMD) Calculation for Organic System – Need Advice

[Hazra, Shilpa]

Hello,
I need to perform an AIMD calculation for an organic system. I found that Quantum ESPRESSO has a CPMD feature, but it requires running a BOMD calculation first and then switching to CPMD.
The input file below is the BOMD calculation I am currently running. However, the calculation has been running for more than 15 days without completion.
I would like to know if there is any issue with my input file or the way I am approaching this calculation. Additionally, could you please advise on possible ways to make the calculation faster?
Thank you very much for your help.

----
INPUT:

&CONTROL
  calculation = 'cp'
  prefix = 'C_cpmd_cal'
  outdir = './tmp/'
  pseudo_dir = './'
  restart_mode = 'from_scratch'
  dt = 2.0              ! Time step (a.u.)
  nstep = 1000          ! Simulation steps
  iprint = 10           ! Output frequency
  isave = 100           ! Trajectory save frequency
  verbosity = 'high'
/

&SYSTEM
  ibrav = 0
  nat = 170               ! Atoms in porphyrin dimer
  ntyp = 3               ! C, H, N, [Metal]
  ecutwfc = 80.0         ! Plane-wave cutoff (Ry)
  ecutrho = 400.0
  vdw_corr = 'DFT-D3'
  nr1b = 240, nr2b = 240, nr3b = 240
/

&ELECTRONS
  electron_dynamics = 'cg'
  emass = 400.0          ! Fake electron mass
/

&IONS
  ion_dynamics = 'verlet'
  ion_temperature = 'nose'
  tempw = 298            ! Target temperature (K)
  nhpcl = 3
  fnosep(1) = 0.01
  fnosep(2) = 0.005
  fnosep(3) = 0.0025
/

ATOMIC_SPECIES
C 12.011 C.pbe-n-rrkjus_psl.1.0.0.UPF
N 14.007 N.pbe-n-rrkjus_psl.1.0.0.UPF
H 1.008 H.pbe-rrkjus_psl.1.0.0.UPF

K_POINTS gamma

CELL_PARAMETERS angstrom
20.00000000000000 0.00000000000000 0.00000000000000
0.00000000000000 20.00000000000000 0.00000000000000
0.00000000000000 0.00000000000000 20.00000000000000

ATOMIC_POSITIONS angstrom
H 21.5809575000 6.6897920000 12.8063400000
C 21.3766695000 8.0821000000 10.2735310000
C 22.6641025000 7.3415370000 10.4001230000
C 23.6329775000 7.7204230000 11.3452260000
C 24.8381295000 7.0342130000 11.4692630000
C 25.1241275000 5.9257490000 10.6476330000
C 22.9555395000 6.2358640000 9.5826950000
C 24.1552865000 5.5393210000 9.6999920000
H 23.4393535000 8.5831650000 11.9869130000
H 22.2182135000 5.9133090000 8.8441380000
H 24.3475245000 4.6758500000 9.0566220000
H 25.5749745000 7.3586290000 12.2097660000
C 13.1035515000 12.0100270000 8.8207930000
C 11.9373655000 12.7710710000 8.6934560000
C 11.8187135000 14.0017490000 9.3903890000
C 12.8831465000 14.3941070000 10.2226050000
C 14.0382825000 13.6245750000 10.3320350000
H 13.1691905000 11.0630910000 8.2794920000
H 12.8056545000 15.3387940000 10.7682620000
H 14.8568705000 13.9666210000 10.9688470000
C 17.2195365000 8.6572220000 14.6738330000...and so on (170 atoms in a organic molecule)
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