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 > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110418/2255eef0/attachment.htm
