Re: [QE-users] Job stopped on wfcs are random step
On 07/10/2023 09:11, Aziz Ogutlu wrote: mpirun pw.x < scf.in > scf.out When job comes to on scf.out file "Starting wfcs are random" step, it stops with segmentation fault error. 1.) out of memory (unlikely for such a small case) 2.) bad compilation, or mathematical libraries not suitable for your hardware Paolo scf.in file is like this: &CONTROL calculation='vc-relax', pseudo_dir = '/home/Research/QE/pseudo', outdir='./' prefix='fec', verbosity= 'high', wf_collect=.true., tprnfor = .true., tstress = .true. / &SYSTEM ibrav=0, nat = 4, ntyp = 2, ecutwfc = 90, ecutrho = 800, occupations = 'fixed' smearing = 'gauss' starting_magnetization(1) = 3.0 starting_magnetization(2) = 3.0 !noncolin =.true. !lspinorb =.true. force_symmorphic=.true. / &ELECTRONS electron_maxstep=500 conv_thr=1d-08, mixing_beta=0.3d0, startingwfc='random' diagonalization='cg' / &ions ion_dynamics='bfgs' / &CELL cell_dynamics = 'bfgs' / ATOMIC_SPECIES Fe 55.850 Fe.upf C 12.001 C.upf ATOMIC_POSITIONS crystal Fe 0.252150 0.252090 0.499625 Fe 0.747590 0.747910 0.499625 C 0.249040 0.750480 0.4774516038 C 0.750060 0.249030 0.5225483962 CELL_PARAMETERS angstrom 3.4881110791 0.014957 0.00 -0.008267 3.4881110144 0.00 0.00 0.00 28.1175561443 K_POINTS automatic 1 1 1 0 0 0 HUBBARD (ortho-atomic) U Fe-3d 3.0 -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[QE-users] Job stopped on wfcs are random step
Hi, When we use pw.x like this: mpirun pw.x < scf.in > scf.out When job comes to on scf.out file "Starting wfcs are random" step, it stops with segmentation fault error. scf.in file is like this: &CONTROL calculation='vc-relax', pseudo_dir = '/home/Research/QE/pseudo', outdir='./' prefix='fec', verbosity= 'high', wf_collect=.true., tprnfor = .true., tstress = .true. / &SYSTEM ibrav=0, nat = 4, ntyp = 2, ecutwfc = 90, ecutrho = 800, occupations = 'fixed' smearing = 'gauss' starting_magnetization(1) = 3.0 starting_magnetization(2) = 3.0 !noncolin =.true. !lspinorb =.true. force_symmorphic=.true. / &ELECTRONS electron_maxstep=500 conv_thr=1d-08, mixing_beta=0.3d0, startingwfc='random' diagonalization='cg' / &ions ion_dynamics='bfgs' / &CELL cell_dynamics = 'bfgs' / ATOMIC_SPECIES Fe 55.850 Fe.upf C 12.001 C.upf ATOMIC_POSITIONS crystal Fe 0.252150 0.252090 0.499625 Fe 0.747590 0.747910 0.499625 C 0.249040 0.750480 0.4774516038 C 0.750060 0.249030 0.5225483962 CELL_PARAMETERS angstrom 3.4881110791 0.014957 0.00 -0.008267 3.4881110144 0.00 0.00 0.00 28.1175561443 K_POINTS automatic 1 1 1 0 0 0 HUBBARD (ortho-atomic) U Fe-3d 3.0 -- İyi çalışmalar, Aziz Öğütlü Eduline Bilişim Sanayi ve Ticaret Ltd. Şti. www.eduline.com.tr Merkez Mah. Ayazma Cad. No:37 Papirus Plaza Kat:6 Ofis No:118 Kağıthane - İstanbul - Türkiye 34406 Tel : +90 212 324 60 61 Cep: +90 541 350 40 72 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
