Hello,
I am trying to perform phonon calculation using image method of parallelization. ?So, the following is what I do: (i) SCF calculation for 5-atom tetragonal PbTiO3 system. First, I relaxed the system, performed a SCF calculation using 64 processors.? Next, I performed Phonon (at Gamma) calculation using the following input: Phonons of PVDF-beta ?&inputph ? amass(1) = 207.21 ? amass(2) = 47.867 ? amass(3) = 15.9994 ? outdir = '.' ? prefix = 'pto' ? tr2_ph = 1e-18 ? fildyn = 'pto.dyn' ? epsil = .true. ? trans = .true. ?/ ?0.0 0.0 0.0 and running it as?aprun -N 8 -n 128 ./ph.x -npool 4 < ph.in > ph.out The above completed successfully and I have ph.out and pto.dyn files. Next, I tried the image method with the same file as above but with the following command: aprun -N 8 -n 640 ./ph.x -nimage 10 -npool 4 < ph.in > ph.out 10 images because it has 10 irreducible represetations at Gamma point. The INPUT_PH.txt in 4.3.2 version reads the following: *************************** ? ?On parallel machines the q point and the irreps calculations can be split ? ?automatically. The procedure is the following: ? ?1) run pw.x with nproc processors and npools pools. ? ?2) run ph.x with nproc*nimage processors, npools pools and nimage images. ? ?3) run ph.x with the same input and recover=.true. on nproc processors ? ? ? and npools pools and only one image. ? ?During the first ph.x run the phonon code split the total amount of ? ?work into nimage copies. Each image runs with different q and/or ? ?representations. ?The second run of ph.x is the final run that ? ?collects all the data calculated by the images and writes the files ? ?with the dynamical matrices. ***************************** However, all I get in the ph.out is the following: ? ?? **************************************** ? ? ?Program PHONON v.5.0 ? ? ? starts on 10Aug2012 at 22: 0:37 ? ? ?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/quote.php ? ? ?Parallel version (MPI), running on ? 640 processors ? ? ?path-images division: ?nimage ? ?= ? 10 ? ? ?K-points division: ? ? npool ? ? = ? ?4 ? ? ?R & G space division: ?proc/pool = ? 16 ? ? ?Ultrasoft (Vanderbilt) Pseudopotentials Application 16682117 exit codes: 143 Application 16682117 resources: utime 0, stime 0 ******************************************** Several files are generated? directories _ph0 through _ph9 are empty and files out.1_0 through out.9_0 are all empty.? I wonder what am I doing wrong ? Thanks, David -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120813/7f26bdd0/attachment-0001.htm
