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.
*
*
*
*
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
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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
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--
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
