Dear Layla Thank you! It works fine. Giuseppe On Monday 18 April 2011 09:04:59 Layla Martin-Samos wrote: > In kernel table I change at line 172 > allocate(...) with if(.not. allocated) allocate > > if(.not.allocated(q_mesh)) allocate( q_mesh(Nqs) ) > if(.not.allocated(kernel)) allocate( kernel(0:Nr_points,Nqs,Nqs)) > if(.not.allocated(d2phi_dk2)) allocate(d2phi_dk2(0:Nr_points,Nqs,Nqs) ) > > you can download the svn version of the routines or change it by hand. > > (neb calls n_input_image times the read input routines of pwscf, so it was > trying to allocate an object that was already allocated). > > > bests > > Layla > > > 2011/4/18 Layla Martin-Samos <lmartinsamos at gmail.com> > > > Dear Giuseppe, the problem allocating the object is probably related to > > some "unexistent" deallocation. I'll take a look I give you a more > > precise answer. > > > > bests > > > > Layla > > > > > > 2011/4/16 Giuseppe Mattioli <giuseppe.mattioli at mlib.ism.cnr.it> > > > >> Dear all > >> I'm facing a strange problem when performing neb.x calculations with the > >> input_dft='vdW-DF' flag. > >> I've tried the very same calculation (same machine, same QE 4.3 > >> version...) > >> but for the vdW, e.g., in the case of cyclohexane isomerization (input > >> files > >> below). Everything is fine in the non-corrected case. On the contrary, > >> this > >> is the only standard output in the vdW case: > >> > >> Program NEB v.4.3 starts on 16Apr2011 at 14:14: 6 > >> > >> This program is part of the open-source Quantum ESPRESSO suite > >> for quantum simulation of materials; please cite > >> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); > >> URL http://www.quantum-espresso.org";, > >> in publications or presentations arising from this work. More > >> details at > >> > >> http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO > >> > >> Parallel version (MPI), running on 8 processors > >> R & G space division: proc/pool = 8 > >> Warning: card &IONS ignored > >> Warning: card POT_EXTRAPOLATION = "SECOND_ORDER", ignored > >> Warning: card WFC_EXTRAPOLATION = "SECOND_ORDER", ignored > >> Warning: card ION_DYNAMICS='BFGS' ignored > >> Warning: card / ignored > >> > >> XC functional enforced from input : > >> Exchange-correlation = VDW-DF (1449) > >> EXX-fraction = 0.00 > >> !!! Any further DFT definition will be discarded > >> !!! Please, verify this is what you really want ! > >> > >> Warning: card &IONS ignored > >> Warning: card POT_EXTRAPOLATION = "SECOND_ORDER", ignored > >> Warning: card WFC_EXTRAPOLATION = "SECOND_ORDER", ignored > >> Warning: card ION_DYNAMICS='BFGS' ignored > >> Warning: card / ignored > >> > >> XC functional enforced from input : > >> Exchange-correlation = VDW-DF (1449) > >> EXX-fraction = 0.00 > >> !!! Any further DFT definition will be discarded > >> !!! Please, verify this is what you really want ! > >> > >> and this is the reported system error: > >> > >> "kernel_table.f90", line 172: 1525-108 Error encountered while > >> attempting to > >> allocate a data object. The program will stop. > >> > >> vdW calculations run of course without problems in standard pw.x jobs. > >> A look at the above file has not provided any enlightenment (at least to > >> me...) > >> > >> A minor question: why are the following printed in the standard output > >> file? > >> Warning: card &IONS ignored > >> Warning: card POT_EXTRAPOLATION = "SECOND_ORDER", ignored > >> Warning: card WFC_EXTRAPOLATION = "SECOND_ORDER", ignored > >> Warning: card ION_DYNAMICS='BFGS' ignored > >> Warning: card / ignored > >> I followed the run_example template in the QE/examples/example17 > >> directory which contains the cards > >> &IONS > >> pot_extrapolation = "second_order", > >> wfc_extrapolation = "second_order", > >> / > >> > >> A further minor question: where can I found any documentation to set up > >> a smd > >> calculation using cards like: > >> BEGIN_PATH_INPUT > >> &PATH > >> string_method = 'smd', > >> opt_scheme = "langevin", > >> temp_req = 200.0 > >> / > >> END_PATH_INPUT > >> BEGIN_ENGINE_INPUT > >> > >> Any comment or suggestion? > >> Thank you in advance > >> Giuseppe > >> > >> This is the one which works fine: > >> > >> export FILE="test" > >> export INPFILE=$FILE-1.inp > >> export OUTFILE=$FILE-1.out > >> echo " $FILE" > >> echo " $INPFILE" > >> echo " $OUTFILE" > >> > >> cat > $INPFILE << EOF > >> BEGIN > >> BEGIN_PATH_INPUT > >> &PATH > >> restart_mode = 'from_scratch', > >> string_method = 'neb', > >> nstep_path = 200, > >> ds = 2.D0, > >> opt_scheme = "broyden", > >> num_of_images = 9, > >> CI_scheme = "no-CI", > >> path_thr = 0.1D0, > >> / > >> END_PATH_INPUT > >> BEGIN_ENGINE_INPUT > >> &CONTROL > >> prefix='$FILE', > >> pseudo_dir = '$PSEUDO_DIR/', > >> outdir='$TMP_DIR/', > >> / > >> &SYSTEM > >> ibrav=1, celldm(1)=20.0000 > >> nat=18, ntyp=2, > >> ecutwfc = 25.0, > >> ecutrho = 200.0, > >> occupations='smearing', degauss=0.01, > >> nspin=1, > >> / > >> &ELECTRONS > >> mixing_mode='plain' > >> mixing_beta=0.2 > >> conv_thr=1.0d-8 > >> electron_maxstep=200 > >> / > >> &IONS > >> pot_extrapolation = "second_order", > >> wfc_extrapolation = "second_order", > >> ion_dynamics='bfgs' > >> / > >> ATOMIC_SPECIES > >> C 12.011 C_pbe.van.UPF > >> H 1.008 H_pbe.van.UPF > >> BEGIN_POSITIONS > >> FIRST_IMAGE > >> ATOMIC_POSITIONS {angstrom} > >> C 6.098316160 3.760656270 4.654408584 > >> C 5.535560000 5.029242896 4.000000000 > >> C 5.535560000 2.491939382 4.000000000 > >> C 4.000840929 5.027202726 4.000000000 > >> C 4.000950457 2.493714962 4.000000000 > >> C 3.441730882 3.760373055 3.339304890 > >> H 5.825930677 3.760664232 5.733651283 > >> H 7.207790908 3.760649901 4.611224167 > >> H 5.898266497 5.087596300 2.948897106 > >> H 5.921942861 5.933612152 4.514551016 > >> H 5.898578752 2.433310631 2.949074312 > >> H 5.922060506 1.587859796 4.515020902 > >> H 3.637454955 2.444160918 5.051149794 > >> H 3.611787526 1.587642834 3.490637392 > >> H 3.637077165 5.076985202 5.050984568 > >> H 3.611543166 5.933006456 3.490221051 > >> H 2.332375720 3.760276416 3.383439061 > >> H 3.714361008 3.760355870 2.259592492 > >> LAST_IMAGE > >> ATOMIC_POSITIONS {angstrom} > >> C 6.121592696 3.760535885 4.641499347 > >> C 5.535560000 5.025712602 4.000000000 > >> C 5.535560000 2.495388270 4.000000000 > >> C 3.977918610 5.023959085 4.000000000 > >> C 3.977930112 2.497154140 4.000000000 > >> C 3.393609861 3.760551962 4.644872629 > >> H 5.913189538 3.760513868 5.732562614 > >> H 7.227121303 3.760507977 4.543954834 > >> H 5.908541836 5.092099491 2.955785191 > >> H 5.923102018 5.926437334 4.518072829 > >> H 5.908479393 2.429064594 2.955753950 > >> H 5.923126757 1.594603868 4.517936370 > >> H 3.590403695 1.596442101 4.516411429 > >> H 3.603091688 2.435078428 2.956089377 > >> H 3.590454294 5.924681359 4.516455545 > >> H 3.603071258 5.086031218 2.956078488 > >> H 3.602033618 3.760529459 5.735973241 > >> H 2.288228742 3.760541827 4.546696293 > >> END_POSITIONS > >> K_POINTS {gamma} > >> END_ENGINE_INPUT > >> END > >> EOF > >> $PARA_PREFIX $ESPRESSO/neb.x -inp $INPFILE >> $OUTFILE > >> > >> if I only add input_dft='vdW-DF' in the &SYSTEM list it does not work > >> anymore. > >> > >> -- > >> ******************************************************** > >> - Article premier - Les hommes naissent et demeurent > >> libres et ?gaux en droits. Les distinctions sociales > >> ne peuvent ?tre fond?es que sur l'utilit? commune > >> - Article 2 - Le but de toute association politique > >> est la conservation des droits naturels et > >> imprescriptibles de l'homme. Ces droits sont la libert?, > >> la propri?t?, la s?ret? et la r?sistance ? l'oppression. > >> ******************************************************** > >> > >> Giuseppe Mattioli > >> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > >> v. Salaria Km 29,300 - C.P. 10 > >> I 00015 - Monterotondo Stazione (RM) > >> Tel + 39 06 90672836 - Fax +39 06 90672316 > >> E-mail: <giuseppe.mattioli at ism.cnr.it> > >> _______________________________________________ > >> Pw_forum mailing list > >> Pw_forum at pwscf.org > >> http://www.democritos.it/mailman/listinfo/pw_forum
-- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. ******************************************************** ? ?Giuseppe Mattioli ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?CNR - ISTITUTO DI STRUTTURA DELLA MATERIA ? ? ?v. Salaria Km 29,300 - C.P. 10 ? ? ? ? ? ? ? ? ? ?I 00015 - Monterotondo Stazione (RM) ? ? ? ? ? ? ?Tel + 39 06 90672836 - Fax +39 06 90672316 ? ? ? ?E-mail: <giuseppe.mattioli at ism.cnr.it>
