[QE-users] Example of ESM-RISM do not work with gnu-QE installation but with oneapi-intel-QE works.

Thu Oct 10 22:47:06 CEST 2024

Dear members.

I am running the examples belong the web "
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",
     in publications or presentations arising from this work. More details
at
     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

     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.f90Fortran 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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