Re: [QE-users] error in pwi2xsf.x

2021-09-17 Thread lianyl
probably you should add an additional empty line at the end of scf.in …

> 
> On 18 Sep 2021, at 5:50 AM, venky ch  wrote:
> 
> 
> Dear QE users,
> 
> I would like to convert the structure at pwscf.in to a cif file. In this 
> process, while converting pwscf to xsf file, i have encountered an error 
> message as given below,
> 
> > pwi2xsf.x -r scf.in
> 
> 
> AAt line 111 of file pwi2xsf.f90 (unit = 5, file = 'stdin')
> Fortran runtime error: End of file
> 
> Error termination. Backtrace:
> #0  0x2d2405fe in next_record_r
> at 
> ../../../cray-gcc-8.3.0-201903122028.16ea96cb84a9a/libgfortran/io/transfer.c:3503
> #1  0x2d242cae in finalize_transfer
> at 
> ../../../cray-gcc-8.3.0-201903122028.16ea96cb84a9a/libgfortran/io/transfer.c:4038
> #2  0x402f90 in pwi2xsf
> at 
> /mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0/tar/qe-6.5/PW/tools/pwi2xsf.f90:111
> #3  0x401ebc in main
> at 
> /mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0/tar/qe-6.5/PW/tools/pwi2xsf.f90:374
> 
> 
> 
> The input file is scf.in which is given below
> 
> = scf.in  ===
> 
> 
>  &control
> calculation = 'scf'
> restart_mode='from_scratch'
> !restart_mode='restart'
> prefix='MoS2_mono'
> tprnfor = .true.
> tstress = .true.
> outdir = './out/'
> max_seconds = 3400
> pseudo_dir = '/home/proj/21/isuch/qesim/UPF/'
>  /
> 
>  &system
>   ibrav = 0
>   celldm(1) = 6.02883
>   nat = 3
>   ntyp = 2
> ecutwfc = 50,
> ecutrho = 500,
>   vdw_corr = 'grimme-d2'
> assume_isolated = '2D'
>  /
> 
>  &electrons
> mixing_beta = 0.5,
> conv_thr =  1.0d-6,
>  /
> &ions
> ion_dynamics = 'bfgs'
> /
> 
> &cell
> cell_dynamics = 'bfgs'
> cell_dofree = '2Dxy'
> /
>  CELL_PARAMETERS {alat}
>0.980073848  -0.0   0.0
>   -0.490036924   0.848768850   0.0
>0.0   0.0   9.327594097
> 
>  ATOMIC_SPECIES
>   Mo   95.96000  Mo.pz-spn-rrkjus_psl.0.2.UPF
>   S   32.06750   S.pz-n-rrkjus_psl.0.1.UPF
> 
>  ATOMIC_POSITIONS (crystal)
> Mo0.670.330.375000
> S 0.330.670.4273124395
> S 0.330.670.3226875605
> 
>  K_POINTS {automatic}
>15 15 1 0 0 0
> ===
> 
> Kindly help me out to solve the above error
> 
> thanks
> 
> venkatesh
> IAP department
> IISc Bangalore
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Re: [QE-users] Is "block" a FORTRAN keyword? I see funny color in line qe-6.6/Modules/input_parameters.f90:656 when I open the file with VSCode or gedit

2020-10-13 Thread lianyl
Dear Lorenzo, could you please also send me the output of compiler versions? I 
hope you haven’t close the terminal window yet ...

Sent from my iPhone

> On 13 Oct 2020, at 2:53 PM, Lorenzo Paulatto  wrote:
> 
> After having purged your "Makefile" (actually a bash script) of all the 
> erase/copy stuff, it is failing at a completely different point:
> 
> |--  compile -
> read_cards.f90:46:11:
> 
>   46 |   USE autopilot, ONLY : init_autopilot
>  |   1
> Fatal Error: Cannot open module file ‘autopilot.mod’ for reading at (1): No 
> such file or directory
> compilation terminated.
> 
> This is not a Quantum-Espresso bug. I wish you goo luck with your project.
> 
> Kind regards
> 
> ___
> 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

___
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Re: [QE-users] Is "block" a FORTRAN keyword? I see funny color in line qe-6.6/Modules/input_parameters.f90:656 when I open the file with VSCode or gedit

2020-10-12 Thread lianyl
I got the error when I compile a minimal set of f90 source files from QE with 
gfortran.

Sorry about the confusing descriptions... Making QE available for Julia is the 
motivation for the entire effort.

Sent from my iPhone

> On 13 Oct 2020, at 2:42 PM, Pietro Delugas  wrote:
> 
> 
> sorry 
> 
> I am getting lost, do you ge the error compiling QE with gfortran or you get 
> the error using Julia ?
> 
>> On 13/10/20 04:01, 连云龙 wrote:
>> thanks for all the quick replies!
>> 
>> I have created a github repo for my project.
>> 
>> https://github.com/algorithmx/QE/
>> 
>> I am trying to break QE into small modules so that I can use Julia "ccall()" 
>> to wrap up some functions.
>> 
>> ( As you can see from the .jl files (Julia source code) in the repo, I start 
>> with the kpoint generation. )
>> 
>> What I wanted to do is to compile several relevant files into a minimal 
>> dynamical library "QE_minimal.so", and then wrap up the functions.
>> 
>> 
>> 
>> To Lorenzo :
>> 
>> The "Makefile" I use to compile is
>> 
>> https://github.com/algorithmx/QE/blob/master/minimal/src/Makefile
>> 
>> (you need to download the folder "1/" from the repo and modify "Makefile" by 
>> changing the workspace folder and the QE source code path in the copy 
>> section)
>> 
>> and the output of command `bash Makefile` on my laptop is
>> 
>> 
>> 
>> (base) xxx@:~/jianguoyun/Workspace/QE/minimal/src$ bash Makefile 
>> |--  gcc --version  --
>> gcc (Ubuntu 8.3.0-6ubuntu1) 8.3.0
>> Copyright (C) 2018 Free Software Foundation, Inc.
>> This is free software; see the source for copying conditions.  There is NO
>> warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
>> 
>> |--  gfortran --version  -
>> GNU Fortran (Ubuntu 7.5.0-3ubuntu1~18.04) 7.5.0
>> Copyright (C) 2017 Free Software Foundation, Inc.
>> This is free software; see the source for copying conditions.  There is NO
>> warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
>> 
>> |--  mpif90 --version  ---
>> GNU Fortran (Ubuntu 7.5.0-3ubuntu1~18.04) 7.5.0
>> Copyright (C) 2017 Free Software Foundation, Inc.
>> This is free software; see the source for copying conditions.  There is NO
>> warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
>> 
>> |--  mpif90 -showme  -
>> gfortran -I/usr/lib/x86_64-linux-gnu/openmpi/include -pthread 
>> -I/usr/lib/x86_64-linux-gnu/openmpi/lib -Wl,--enable-new-dtags 
>> -L/usr/lib/x86_64-linux-gnu/openmpi/lib -lmpi_usempif08 
>> -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi
>> |--  rm *.o  *.mod *.so *.f90  
>> REMOVING ALL *.f90 SOURCE CODES !!!
>> rm: remove 73 arguments? y
>> |--  copying files  ...  -
>> |--  compile -
>> f951: Fatal Error: Reading module ‘input_parameters’ at line 1703 column 5: 
>> Unexpected EOF
>> compilation terminated.
>> (base) xxx@:~/jianguoyun/Workspace/QE/minimal/src$
>> 
>> 
>> 
>> ***
>> 
>> 
>> 
>> To Paolo:
>> 
>> Yes I am also confused ... I compile with QE version 6.6.
>> 
>> 
>> 
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>> 
>> --
>> --- 连云龙 | Yunlong LIAN ORCID : 
>> https://orcid.org/-0002-9474-2181 中国散裂中子源 | CSNS 中子科学部 | Dongguan 
>> Neutron Science Center 中国广东省东莞市 | Dongguan, Guangdong, P. R. China
>> -Original Messages-
>> From:pdelu...@sissa.it
>> Sent Time:2020-10-12 19:46:20 (Monday)
>> To: "Quantum ESPRESSO users Forum" 
>> Cc: 
>> Subject: Re: [QE-users] Is "block" a FORTRAN keyword? I see funny color in 
>> line qe-6.6/Modules/input_parameters.f90:656 when I open the file with 
>> VSCode or gedit
>> 
>> It should be something related to reading of the .mod file I guess. The 
>> error  says "reading module". Try to touch input_parameters.f90 and restart 
>> the compilation. 
>> 
>> Il 12 ott 2020 1:19 PM, Paolo Giannozzi  ha scritto:
>> On Mon, Oct 12, 2020 at 11:09 AM 连云龙  wrote:
>> 
>> When I open the source file input_parameters.f90 with VSCode or gedit, I saw 
>> a highlighted word "block" in line 656.
>> 
>> "block" is a bad choice for a variable name (it is also a fortran statement) 
>> but I don't think it is related to your compilation problem. If it were, you 
>> would get a different error message.
>> 
>> The current (development version) file input_parameters.f90 has less than 
>> 1662 lines, by the way, so I don't see how it can fail at line 1703.
>> 
>> Paolo
>> -- 
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-5582