Dear Quantum Espresso forum,
Yesterday I noted a mysterious error in ph.x (Version 7.1) observed
for NaCl using the primitive cell. The error was quite strange, usually
mentioning an error in cdiaghg which is a routine in the
LAXlib directory. I now think that it has to do with requesting too many
cores for my calculation because my error can be removed by requesting
fewer cores. As noted in the original post, the error did not appear
in the QE versus 6.3, so presumably LAXlib files have been changed in the
7.1 version. I very much appreciate the fact that QE seems to adapt to
the number of nodes and cpus per node available in each run, but perhaps I
need to increase my understanding of how this works for the various
programs. There was no problem running pw.x or ph.x for the gamma point
with 32 cores, but ph.x failed for q /=0. Both pw.x and ph.x with
all q vectors seem to have run correctly with 8 cores. Are there some
guidelines for choosing how many nodes/cores to request ? In any case,
thanks for listening. Sincerely, Natalie HolzwarthN. A. W. Holzwarth email: [email protected] Department of Physics web: http://www.wfu.edu/~natalie Wake Forest University phone: 1-336-758-5510 Winston-Salem, NC 27109 USA office: Rm. 300 Olin Physical Lab ---------- Forwarded message --------- From: Holzwarth, Natalie <[email protected]> Date: Tue, Oct 25, 2022 at 4:50 PM Subject: Very strange issue with ph.x in QE 7.1 which appeared OK in QE 6.3 To: Quantum Espresso users Forum <[email protected]> Dear Quantum Espresso Forum, I have been using ph.x from QE 7.1 for quite a few low-symmetry materials but for several simple fcc crystals, the program fails to diagonalize the first non-gamma point phonon matrix (see 7.1G.out) file. However I ran the same program with QE 6.3 which diagonalizes all of the phonon modes of NaCl. In this test, I am using pseudos from SSSP. The input file is pasted below and the two output files from ph.x are hopefully attached. Has anyone else seen this issue?. Thanks very much for any advice about this, Natalie input file for vc-relax and phonon calculation: ------------------------------------------------------------ cat runQE.slurm #!/bin/tcsh # #SBATCH --nodes=1 #SBATCH --ntasks-per-node=32 #SBATCH --cpus-per-task=1 #SBATCH --account="natalieGrp" #SBATCH --output="JOB-%j.o" #SBATCH --error="JOB-%j.e" #SBATCH [email protected] #SBATCH --mail-type=BEGIN,END,FAIL #SBATCH --time=0-300:00:00 #SBATCH --mem=96gb #SBATCH --partition=large umask 002 # Note: SLURM has no batch input for cputime, excluding. # # echo 'hostname' `/bin/hostname` echo 'job directory' `pwd` # setenv TMPDIR /scratch/$SLURM_JOBID echo 'Reset TMPDIR for this job to ' $TMPDIR module load apps/quantum-espresso/7.1 set PW=pw.x set PH=ph.x #NOTE:SLURM defaults to running jobs in the directory where submitted; #NOTE:Consider --workdir directive instead; and check functionality! cd ${SLURM_SUBMIT_DIR} cat > PSI.in << EOF &CONTROL calculation = "vc-relax", pseudo_dir = '/deac/phy/natalieGrp/natalie/wfurc9/EL7/QE/Downloadedpseudos' verbosity = "high", outdir = "$TMPDIR/", prefix = 'PSI', restart_mode = 'from_scratch', nstep = 300, dt = 20, forc_conv_thr = 1.0D-5, etot_conv_thr = 1.0D-6, tstress = .true., tprnfor = .true., / &SYSTEM ibrav = 2, celldm(1) = 10.6, nat = 2, ntyp = 2, nosym =.FALSE., use_all_frac = .TRUE., ecutwfc = 81.d0, / &ELECTRONS conv_thr = 1.D-7, electron_maxstep = 200, / &IONS / &CELL cell_dynamics='bfgs', wmass = 1.00, press = 0.0, / ATOMIC_SPECIES Na 22.989769 Na_ONCV_PBEsol-1.0.upf Cl 35.45 Cl.pbesol-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS {crystal} Na 0.0 0.0 0.0 Cl 0.5 0.50 0.50 K_POINTS AUTOMATIC 8 8 8 0 0 0 EOF mpirun $PW -in PSI.in > PSI.out cat > PSI.phG.in << EOF phonons &inputph outdir = '$TMPDIR', prefix = 'PSI', epsil = .true., ldisp = .true., fildyn = 'dyn.G', tr2_ph = 1.0d-14, start_q=1, last_q=8, nq1 = 4, nq2 =4, nq3 = 4, / EOF mpirun $PH -in PSI.phG.in > PSI.phG.out ls -Flag $TMPDIR 'rm' -r $TMPDIR /usr/local/bin/slurm_mem_report -v ------------------------------------------------------------ N. A. W. Holzwarth email: [email protected] Department of Physics web: http://www.wfu.edu/~natalie Wake Forest University phone: 1-336-758-5510 Winston-Salem, NC 27109 USA office: Rm. 300 Olin Physical Lab
6.3phG.out
Description: Binary data
7.1phG.out
Description: Binary data
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