Dear Marcella,<div><br></div><div>!!!> Yes, I had posted the wrong input file. Now I am attaching the real one + the output.<div><br></div><div>Thank you for clarifying the MIXING option.</div><div><br></div><div>On an average a single micro-iteration takes 6.2 seconds, the total number of micro-iterations for convergence is 33.</div><div><br></div><div>The first 11 subroutines seem to take the most time:</div><div><br></div><div> CP2K 1 1.0 0.046 0.046 210.153 210.153<br> qs_energies 1 2.0 0.000 0.000 209.392 209.392<br> scf_env_do_scf 1 3.0 0.000 0.000 208.603 208.603<br> scf_env_do_scf_inner_loop 33 4.0 0.002 0.002 208.603 208.603<br> qs_ks_update_qs_env 33 5.0 0.000 0.000 182.059 182.059<br> rebuild_ks_matrix 33 6.0 0.000 0.000 182.057 182.057<br> qs_ks_build_kohn_sham_matrix 33 7.0 0.003 0.003 182.057 182.057<br> hfx_ks_matrix 33 8.0 0.000 0.000 110.000 110.000<br> integrate_four_center 33 9.0 1.361 1.361 109.993 109.993<br> integrate_four_center_main 33 10.0 0.180 0.180 106.232 106.232<br> integrate_four_center_bin 1610 11.0 106.052 106.052 106.052 106.052,</div><div><br></div><div>the rest take below 30 average total time.</div><div><br></div><div>As for the column ASL, the largest are:</div><div>pw_scatter_s 562 13.2<-ASL (the second number)<br></div><div>fft3d_s 1134 12.7<br></div><div>fft_wrap_pw1pw2_200 597 11.9<br></div><div>integrate_four_center_bin 1610 11.0<br></div><div>xc_pw_derive 198 11.0<br></div><div>fft_wrap_pw1pw2 1133 10.7<br></div><div>integrate_four_center_main 33 10.0<br></div><div>xc_rho_set_and_dset_create 33 10.0<br></div><div>xc_pw_divergence 33 10.0</div><div>.</div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, December 20, 2022 at 3:36:27 PM UTC+2 Marcella Iannuzzi wrote:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Dear Dobomir,<div><br></div><div>The posted input refers to a pseudo potential calculation using GPW and not to an ALL electron calculation using GAPW. </div><div>In this case the total energies of Gaussian and CP2K are not comparable.</div><div>But maybe you posted the wrong file. </div><div>Anyway, for molecules please remove the Broyden mixing, which is a G-space mixing. </div><div>Concerning the timings, is the single iteration time too long or the number of iterations to convergence too large?</div><div>In the final timings written in the output it is possible to check which part of the calculation is taking large portion of the allocated resources. </div><div><br></div><div>Kind regards</div><div>Marcella</div><div><br></div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Tuesday, December 20, 2022 at 2:01:25 PM UTC+1 DMT wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Hello,<div><br></div><div>I am new to CP2K and this is my first post in the group. I have heard many positive things about the program and I want to study it. First I want to learn how to do the kind of calculations I am already used to use other software for.</div><div><br></div><div>I have several questions and I'm mainly interested in organic systems.</div><div><br></div><div>I picked a very simple metalo-organic complex for test of accuracy, properties and speed (my resources are not unlimited).</div><div><br></div><div>The Gaussian calculation I chose to repeat is very simple - Single Point (Energy run) with m062x functional and def2-tzvp basis set. I used the CP2K Energy tutorial and managed to put together the attached input file.</div><div><br></div><div>To my understanding I have to use QS > METHOD GAPW in order to apply the basis set, which I downloaded in CP2K format from the Basis Set Exchange web site.</div><div>Since the system is not PERIODIC I used POISSON_SOLVER WAVELET.</div><div>I have left DIAGONALIZATION ON with ALGORITHM STANDARD.</div><div>I also left MIXING T and used BROYDEN_MIXING with ALPHA 0.4 (default) and NBROYDEN 8 (from input examples).</div><div>I assume in MGRID: NGRIDS 5 and CUTOFF 400 are good values (from other inputs)</div><div>In the &XC_FUNCTIONAL I used &HYB_MGGA_X_M06_2X and in the &HF section I placed FRACTION 0.54 (54% HF Exchange is the default in m062x).</div><div>In the KIND X sections I wrote BASIS_SET def2-tzvp and POTENTIAL ALL, which to my understanding forces no core potential at all, but instead uses all electrons from the basis. I noticed that in the &DFT section I had to place POTENTIAL_FILE_NAME POTENTIAL, because although I'm not using a potential CP2K gives an error if I don't provide a potential file. I took the file from the "data" dir of the cp2k source code. <<< Is this the correct way to do it, when there is no potential ?</div><div>My ABC setting in &CELL is 12 12 12, although the system is quite a bit smaller in distances between nuclear coordinates - otherwise I get a warning about density at the box edges and convergence is even slower.</div><div><br></div><div>Are those setting fine, if I simply want to repeat a Gaussian SP job for testing ? Have I picked the DFT functional correctly ? How about the HF part ? Can you tell me in short what exactly is this MIXING and when to use it ?</div><div><br></div><div>CP2K performed quite a few times slower than Gaussian (about 10x). I don't want to state the exact timings (I checked with the command `time'), because Gaussian License prohibits publishing of timing information.</div><div>Without the &HF section the performance increases 2x to 3x, but I guess that is for the lack of HF Exchange, which simply makes m062x wrong. The Energy without HF Ex is considerably higher. Wither way Gaussian gives a much lower result for the total Energy. What is going on and am I doing it the right way ?</div><div><br></div><div>I understand CP2K has its strengths and in no way I want to speak against it, I just want to learn how to use it and before I get into PERIODIC systems, surface interactions / reactions, solvents and molecular crystals (where I bet CP2K is much better than Gaussian) I want to learn the basics and repeat the kind of calculations I am used to.</div><div><br></div><div>Any comment can be of help. Anything to get to a well done calculation and with an increased performance, without sacrificing accuracy too much.<br></div><div><br></div><div>Best Regards,</div><div>Dobromir</div></blockquote></div></blockquote></div>
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