Hi Giuseppe apologies. My input file:
&control calculation = 'scf' prefix = 'graphene' pseudo_dir = '/gscratch/hwahab/DFT-code/psp/' outdir = './' restart_mode = 'from_scratch' etot_conv_thr = 1.d-6 forc_conv_thr = 1.d-5 / &system ibrav = 4 celldm(1) = 9.84 celldm(3) = 10 cosAB = -0.5 cosAC = 1 nat = 32 ntyp = 1 ecutwfc = 80 occupations = 'smearing' smearing = 'gaussian' degauss = 0.1 vdw_corr='grimme-d2' / &electrons diagonalization = 'david' diago_thr_init = 1.d-4 mixing_mode = 'local-TF' mixing_beta = 0.7 conv_thr = 1.d-10 / &ions / ATOMIC_SPECIES C 12.0107 C.pbe-mt_gipaw.UPF ATOMIC_POSITIONS crystal C 0.16667 0.08333 0.00000 C 0.41667 0.08333 0.00000 C 0.66667 0.08333 0.00000 C 0.91667 0.08333 0.00000 C 0.08333 0.16667 0.00000 C 0.33333 0.16667 0.00000 C 0.58333 0.16667 0.00000 C 0.83333 0.16667 0.00000 C 0.16667 0.33333 0.00000 C 0.41667 0.33333 0.00000 C 0.66667 0.33333 0.00000 C 0.91667 0.33333 0.00000 C 0.08333 0.41667 0.00000 C 0.33333 0.41667 0.00000 C 0.58333 0.41667 0.00000 C 0.83333 0.41667 0.00000 C 0.16667 0.58333 0.00000 C 0.41667 0.58333 0.00000 C 0.66667 0.58333 0.00000 C 0.91667 0.58333 0.00000 C 0.08333 0.66667 0.00000 C 0.33333 0.66667 0.00000 C 0.58333 0.66667 0.00000 C 0.83333 0.66667 0.00000 C 0.16667 0.83333 0.00000 C 0.41667 0.83333 0.00000 C 0.66667 0.83333 0.00000 C 0.91667 0.83333 0.00000 C 0.08333 0.91667 0.00000 C 0.33333 0.91667 0.00000 C 0.58333 0.91667 0.00000 C 0.83333 0.91667 0.00000 K_POINTS automatic 8 8 1 0 0 0 And the end snippet of the output: Estimated max dynamical RAM per process > 3558.76MB Initial potential from superposition of free atoms starting charge 111.99996, renormalised to 128.00000 negative rho (up, down): 5.479E-05 0.000E+00 Starting wfc are 256 randomized atomic wfcs There is no error outputs, it just gets stuck there.. Hope this makes sense. Hud Wahab University of Wyoming 1000 E University Ave Laramie WY, 82072 Email: [email protected] On 5/9/2019 12:50:50 PM, Giuseppe Mattioli <[email protected]> wrote: Dear Hud (please sign always with full name and scientific affiliation the posts to this forum, we appreciate it) It is impossible to help you if you don't post the input of your calculation and the relevant part of your output (where does the code stop?). Is there any system error like a segfault printed, e.g., in a nohup.out file? It is primarily important to look into such kind of information, in order to see if the error is reproducible on different machines/architectures or by using different compilers/libraries. HTH Giuseppe Quoting "H1@GMAIL" : > Hello > I run on 6.1-serial. My pw.x scf runs ok with small size systems 2 > atoms, but nothing happens when scaled to 4x4 or 32 atoms. I let it > run for more than an hour and don't expect that the calculation > takes that long. > > From the troubleshooting in User Guide I see it might be a > floating-point error causing endless NaNs - how to handle for such > exceptions? > > As I can't provide the error output, I am not sure what details you > need to troubleshoot, but let me know if something is missing > > Cheers, Hud > Dept. Chemical Engineering > University of Wyoming GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: _______________________________________________ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum Espresso is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
