[QE-users] Example of ESM-RISM do not work with gnu-QE installation but with oneapi-intel-QE works.
Paolo Giannozzi
paolo.giannozzi at uniud.it
Fri Oct 11 10:29:25 CEST 2024
I vaguely remember that error. It seems to be related to a change that
was made some time ago to allow meta-GGA information in pseudopotential
files, not to ESM_RISM. I think that such error should no longer arise
in the current development (and soon-to-be-released) version
Paolo
On 10/10/24 22:47, ROBERT MIKHAIL GUZMAN ARELLANO via users wrote:
> Dear members.
>
> I am running the examples belong the web
> "https://www2.ccs.tsukuba.ac.jp/public/otani/en/tutorial/esm-rism.html
> <https://www2.ccs.tsukuba.ac.jp/public/otani/en/tutorial/esm-rism.html>". These examples describe the calculation of surfaces in aqueous media and solvents.
>
> The input is:
>
> ############################################################################
> &control
> calculation = 'scf'
> prefix = 'Al111.NaCl_aq'
> pseudo_dir = '../PP'
> outdir = './tmp'
> trism = .true.
> /
> &system
> ibrav = 0
> ntyp = 1
> nat = 3
> ecutwfc = 25.0
> ecutrho = 200.0
> nbnd = 8
> occupations = 'smearing'
> smearing = 'gauss'
> degauss = 0.01
> assume_isolated = "esm"
> esm_bc = "bc1"
> tot_charge = 0.0
> /
> &electrons
> electron_maxstep = 200
> mixing_beta = 0.1
> diagonalization = 'rmm'
> diago_rmm_conv = .false.
> diago_rmm_ndim = 4
> /
> &rism
> nsolv = 3
> closure = 'kh'
> tempv = 300.0 ! Kelvin
> ecutsolv = 160.0 ! Rydberg
>
> solute_lj(1) = 'uff'
> starting1d = 'zero'
> rism1d_conv_thr = 1.0e-8
> rism1d_maxstep = 10000
> mdiis1d_size = 20
> mdiis1d_step = 0.5
>
> starting3d = 'zero'
> rism3d_maxstep = 10000
> rism3d_conv_thr = 1.0e-6
>
> laue_expand_right = 100.0
> /
> ATOMIC_SPECIES
> Al -1.0 Al.pbe-nl-rrkjus_psl.1.0.0.UPF
> CELL_PARAMETERS angstrom
> 2.85671139599365 0.00000000000000 0.00000000000000
> 1.42835569799683 2.47398464021101 0.00000000000000
> 0.00000000000000 0.00000000000000 35.0000000000000
> ATOMIC_POSITIONS angstrom
> Al 1.4283556980 0.8246615467 -2.3324950875
> Al 0.0000000000 1.6493230935 -0.0000000000
> Al 0.0000000000 0.0000000000 2.3324950875
> K_POINTS {automatic}
> 8 8 1 1 1 0
> SOLVENTS {mol/L}
> H2O -1.0 H2O.spc.MOL
> Na+ 1.0 Na+.aq.MOL
> Cl- 1.0 Cl-.aq.MOL
> ############################################################################
>
> When I run it with pw.x (compiled with gfortran, lapack, blas, fftw3,
> mpirun of gnu - linux) the folowing message appears (I bold some part of
> the output):
>
> ############################################################################
> Program PWSCF v.7.3.1 starts on 10Oct2024 at 15:20:57
>
> 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);
> "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
> URL http://www.quantum-espresso.org
> <http://www.quantum-espresso.org>",
> in publications or presentations arising from this work. More
> details at
> http://www.quantum-espresso.org/quote
> <http://www.quantum-espresso.org/quote>
>
> Parallel version (MPI), running on 6 processors
>
> MPI processes distributed on 1 nodes
> 2085 MiB available memory on the printing compute node when the
> environment starts
>
> Reading input from scf1.in <http://scf1.in>
>
> Current dimensions of program PWSCF are:
> Max number of different atomic species (ntypx) = 10
> Max number of k-points (npk) = 40000
> Max angular momentum in pseudopotentials (lmaxx) = 4
> *At line 1072 of file xmltools.f90
> Fortran runtime error: Sequential READ or WRITE not allowed after EOF
> marker, possibly use REWIND or BACKSPACE*
>
> Error termination. Backtrace:
> end of file reached, closing tag not found
> #0 0x718743a23960 in ???
> #1 0x718743a244d9 in ???
> #2 0x718743a2510f in ???
> #3 0x718743c7b96d in ???
> #4 0x5d2a0a6dac1b in __xmltools_MOD_xmlr_opentag
> at /home/rmga/CODE/q-e/upflib/xmltools.f90:1072
> #5 0x5d2a0a6dcc27 in __xmltools_MOD_readtag_rv
> at /home/rmga/CODE/q-e/upflib/xmltools.f90:832
> #6 0x5d2a0a6b8d79 in __read_upf_new_module_MOD_read_pp_metagga
> at /home/rmga/CODE/q-e/upflib/read_upf_new.f90:675
> #7 0x5d2a0a6be8a4 in __read_upf_new_module_MOD_read_pp_metagga
> at /home/rmga/CODE/q-e/upflib/read_upf_new.f90:670
> #8 0x5d2a0a6be8a4 in __read_upf_new_module_MOD_read_upf_new
> at /home/rmga/CODE/q-e/upflib/read_upf_new.f90:121
> #9 0x5d2a0a6b0d82 in read_ps_new_
> at /home/rmga/CODE/q-e/upflib/read_ps.f90:44
> #10 0x5d2a0a497c52 in __read_pseudo_mod_MOD_readpp
> at /home/rmga/CODE/q-e/Modules/read_pseudo.f90:125
> #11 0x5d2a0a0868af in pseudo_iosys_
> at /home/rmga/CODE/q-e/PW/src/input.f90:176
> #12 0x5d2a0a08b9e2 in iosys_
> at /home/rmga/CODE/q-e/PW/src/input.f90:50
> #13 0x5d2a0a117d50 in run_pwscf_
> at /home/rmga/CODE/q-e/PW/src/run_pwscf.f90:116
> #14 0x5d2a0a026f32 in pwscf
> at /home/rmga/CODE/q-e/PW/src/pwscf.f90:85
> #15 0x5d2a0a026c5e in main
> at /home/rmga/CODE/q-e/PW/src/pwscf.f90:40
> --------------------------------------------------------------------------
> Primary job terminated normally, but 1 process returned
> a non-zero exit code. Per user-direction, the job has been aborted.
> --------------------------------------------------------------------------
> --------------------------------------------------------------------------
> mpirun detected that one or more processes exited with non-zero status,
> thus causing
> the job to be terminated. The first process to do so was:
> ############################################################################
>
> However, if previously I compile pw.x using oneapi-intel and after run
> the example, this works ok.
>
> So I am wondering why this errors appears when pw.x was compiled with
> gnu tools. ¿Maybe its neccesary to modify some part of * xmltools.f90?
> *is possible to fix it?
>
> Best regards.
>
> R. M. Guzman Arellano.
> *
> *
> *
> *
>
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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