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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