Re: [QE-users] problems in running dynmat.x QE 6.4.1
On Sat, Mar 14, 2020 at 1:13 PM Giuseppe Mattioli < giuseppe.matti...@ism.cnr.it> wrote: > > At last... > > DYNMAT : 8h37m CPU 8h38m WALL > > Can I run it in parallel? > no. More exactly: you can, but it will run only on one processor! Paolo > Best > Giuseppe > > Quoting Giuseppe Mattioli : > > > Ciao Lorenzo > > It works with -in! > > > >> dynmat or matdyn? > > > > Following PHonon/examples/example04 I used dynmat.x; should I use > matdyn.x? > > > > Thanks > > Giuseppe > > > > Quoting Lorenzo Paulatto : > > > >>> My_path_to_bin/dynmat.x < dynmat.inp > dynmat.out > >>> Program MATDYN v.6.4.1 starts on 13Mar2020 at 17:39: 2 > >>> > > %% > >>> Error in routine matdyn (1): > >>> reading input namelist > >> dynmat or matdyn? Also your dynmat input works for me. > >> > >> Try reading the input with "-in", I've had some code compiled with > >> ifort and intel mpi, not being able to read from stdin, even > >> without mpirun being involved > >> > >> > >> -- > >> Lorenzo Paulatto - Paris > > > > > > > > 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 users@lists.quantum-espresso.org > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > 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 users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] problems in running dynmat.x QE 6.4.1
At last... DYNMAT : 8h37m CPU 8h38m WALL Can I run it in parallel? Best Giuseppe Quoting Giuseppe Mattioli : Ciao Lorenzo It works with -in! dynmat or matdyn? Following PHonon/examples/example04 I used dynmat.x; should I use matdyn.x? Thanks Giuseppe Quoting Lorenzo Paulatto : My_path_to_bin/dynmat.x < dynmat.inp > dynmat.out Program MATDYN v.6.4.1 starts on 13Mar2020 at 17:39: 2 %% Error in routine matdyn (1): reading input namelist dynmat or matdyn? Also your dynmat input works for me. Try reading the input with "-in", I've had some code compiled with ifort and intel mpi, not being able to read from stdin, even without mpirun being involved -- Lorenzo Paulatto - Paris 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] problems in running dynmat.x QE 6.4.1
Ciao Lorenzo It works with -in! dynmat or matdyn? Following PHonon/examples/example04 I used dynmat.x; should I use matdyn.x? Thanks Giuseppe Quoting Lorenzo Paulatto : My_path_to_bin/dynmat.x < dynmat.inp > dynmat.out Program MATDYN v.6.4.1 starts on 13Mar2020 at 17:39: 2 %% Error in routine matdyn (1): reading input namelist dynmat or matdyn? Also your dynmat input works for me. Try reading the input with "-in", I've had some code compiled with ifort and intel mpi, not being able to read from stdin, even without mpirun being involved -- Lorenzo Paulatto - Paris 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] problems in running dynmat.x QE 6.4.1
Dear Users and Developers
I've performed an apparently correct ph.x run of a molecular crystal with
K_POINTS {automatic}
1, 1, 1, 0, 0, 0
with this input
Normal modes for zwi
tr2_ph=1.0d-14,
prefix='phe-ala-cyc-vdwdfc09',
amass(1)=15.999,
amass(2)=14.007,
amass(3)=12.011,
amass(4)=1.008,
outdir='/data/giuseppe/qe/dipeptidi/phe-ala/iso/cyc/run/tmp'
epsil=.true.,
trans=.true.,
asr=.true.
fildyn='dmat.phe-ala-cyc-vdwdfc09'
/
0.0 0.0 0.0
which produced an apparently correct fildyn file
'dmat.phe-ala-cyc-vdwdfc09', which seems not to be an xml file, anyway.
When I try to use dynmat.x on this 'dmat.phe-ala-cyc-vdwdfc09' file
with this dynmat.inp input file
fildyn='dmat.phe-ala-cyc-vdwdfc09', asr='zero-dim' /
in this way
My_path_to_bin/dynmat.x < dynmat.inp > dynmat.out
the output says
Program MATDYN v.6.4.1 starts on 13Mar2020 at 17:39: 2
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);
"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
URL http://www.quantum-espresso.org;,
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote
Parallel version (MPI), running on 1 processors
MPI processes distributed on 1 nodes
%%
Error in routine matdyn (1):
reading input namelist
%%
stopping ...
Any suggestion of what's wrong?
Thank you in advance
Giuseppe
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)
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