Re: [QE-users] installing error in QE7.0
Dear Paolo, Thanks for your reply. I have created one Fortran example "triangle.f90" and tried to run using "ifort" , but the problem persists as given below. However, when I run the same with "gfortran", it runs successfully. Will you please suggest to us which versions of intel oneapi are suitable to use for Quantum Espresso to run parallel calculations without error. [phyvech@delta-cluster test]$ ifort triangle.f90 ld: unrecognized option '-plugin' ld: use the --help option for usage information == thanks and regards venkatesh IISc Bangalore, India. On Mon, Dec 27, 2021 at 10:21 PM Paolo Giannozzi wrote: > On Fri, Dec 24, 2021 at 1:17 PM venky ch wrote: > >> >> ld: unrecognized option '-plugin' >> ld: use the --help option for usage information >> configure:2586: $? = 1 >> configure:2624: result: no >> configure: failed program was: >> | program main >> | >> | end >> configure:2631: error: Fortran compiler cannot create executables >> > > type "ifort some-fortran-file.f" from the command line. If you get the > same error, there is something wrong with your compiler or linker or > environment variables > > Paolo > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 206, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > ___ > 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 ___ 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
Re: [QE-users] installing error in QE7.0
Dear Pietro, Thanks for your email. I have installed following toolkits of intel-oneapi 1. l_BaseKit_p_2022.1.1.119_offline.sh 2. l_HPCKit_p_2021.4.0.3347_offline.sh I am attaching the "config.log" file for your reference. Please have a look. thanks and regards venkatesh config.log Description: Binary data ___ 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
[QE-users] installing error in QE7.0
Dear QE users, I have an error while installing QE7.0 with intel oneapi compilers as given below, This error seems related to the ifort compiler. Can someone help me with this? thanks & regards venkatesh IAP, IISc Bangalore,INDIA configure:2545: $? = 0 configure:2534: ifort -qversion >&5 ifort: command line warning #10006: ignoring unknown option '-qversion' ifort: command line error: no files specified; for help type "ifort -help" configure:2545: $? = 1 configure:2560: checking whether the Fortran compiler works configure:2582: ifortconftest.f >&5 ld: unrecognized option '-plugin' ld: use the --help option for usage information configure:2586: $? = 1 configure:2624: result: no configure: failed program was: | program main | | end configure:2631: error: Fortran compiler cannot create executables See `config.log' for more details == ___ 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
[QE-users] max_lines in windows version of Quantum espresso
Dear QE users, I have installed the QE of the windows version using its binary files (https://github.com/advancesoftcorp/espresso/releases) at my home PC (windows version) and run the plotband.x. As the number of total k-points for the k-path is taken around 350, it gave me an error. Now, I came to know that there is a variable "max_line" at PP/src/plotband.f90 which needs to be changed. But in the binary files of the windows version, I don't find a way to change the max_lines variable. Kindly let me know how I can change this parameter in the windows version of QE. thanks venkatesh IAP department IISc Bangalore ___ 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
Re: [QE-users] plotband.x error
Dear QE users, I have installed the QE of the windows version using its binary files ( https://github.com/advancesoftcorp/espresso/releases) at my home PC and run the plotband.x. As the number of total k-points for the k-path is taken around 350, it gave me an error as described in my earlier email here. Now, I came to know that there is a variable "max_line" at PP/src/plotband.f90 which needs to be changed. But in the binary files of the windows version, I don't find a way to change the max_lines variable. Kindly let me know how I can change this parameter in the windows version of QE. thanks venkatesh IAP department IISc Bangalore ___ 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
Re: [QE-users] plotband.x error
Dear Lorenzo and QE users,
As you suggested I have executed "plotbands.x" locally, but it leads to an
error saying "too many lines". Will you please check my band.in
(particularly about the K-path selection) & plotband.in files
=== error =
Input file > Reading 13 bands at351 k-points
Range: -66.7910 -6.1370eV Emin, Emax > high-symmetry point: 0.
0. 0. x coordinate 0.
high-symmetry point: 0.5102 0.2945 0. x coordinate 0.5891
high-symmetry point: 0.3401 0.5891 0. x coordinate 0.9292
high-symmetry point: 0. 0. 0. x coordinate 1.6094
high-symmetry point: 0. 0. 0.0536 x coordinate 1.6630
high-symmetry point: 0.0102 0.0059 0.0536 x coordinate 1.6630
high-symmetry point: 0.0204 0.0118 0.0536 x coordinate 1.6630
high-symmetry point: 0.0306 0.0177 0.0536 x coordinate 1.6630
high-symmetry point: 0.0408 0.0236 0.0536 x coordinate 1.6630
high-symmetry point: 0.0510 0.0295 0.0536 x coordinate 1.6630
high-symmetry point: 0.0612 0.0353 0.0536 x coordinate 1.6630
.
.
.
.
.
.
%%
Error in routine plotband (1):
too many lines
%%
stopping ...
=
band.in =
calculation = 'bands'
restart_mode='from_scratch'
prefix='MoS2_mono'
tprnfor = .true.
tstress = .true.
verbosity='high'
outdir = './out/'
!max_seconds = 3400
pseudo_dir = '.'
/
ibrav = 0
celldm(1) = 6.02883
nat = 3
ntyp = 2
ecutwfc = 50,
ecutrho = 500,
!occupations = 'tetrahedra'
vdw_corr = 'grimme-d2'
assume_isolated = '2D'
/
mixing_beta = 0.5,
conv_thr = 1.0d-8,
/
ion_dynamics = 'bfgs'
/
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 crystal_b
8
0.00 0.00 0.00 50
0.50 0.00 0.00 50
0.33 0.33 0.00 50
0.00 0.00 0.00 50
0.00 0.00 0.50 50
0.50 0.00 0.50 50
0.33 0.33 0.50 50
0.00 0.00 0.00 0
==
==bandx.in==
outdir = './out/'
prefix='MoS2_mono'
filband="bands.dat"
lsym = .true.
/
plotband.in===
bands.dat
-15,3
plotbands1.xmgr
plotbands1.ps
-4.9114
1.0,0
=
Kindly help me out with the plotband.x
thanks
venkatesh
IAP department
IISc Bangalore
On Sat, Sep 18, 2021 at 5:52 PM Lorenzo Paulatto wrote:
> Dear Venkatesh,
> Do you really need to use plotbands? The bands.x code produces an output
> file (bands.dat.gnu) that can be plotted directly. You may want to use
> plotbands to resolve the bands crossing, but it is not essential. You can
> also copy the output files of bands.x (bands.dat and bands.rap.dat) to your
> pie computer and run plotbands.x locally, as it only takes a few seconds to
> execute.
>
> Regards
>
> --
> Lorenzo Paulatto
>
> On Fri, Sep 17, 2021, 18:53 venky ch wrote:
>
>> Dear Prof. Paolo and QE users,
>>
>> Sorry to trouble you. The Cray system here doesn't allow the
>> visualization tool to run at the terminal and again, I have noticed that
>> "plotband.x" must run only using a single core. Therefore, I have submitted
>> a job script to run the "plotband.x" using a single core.
>>
>> Although it seems to work fine, there is an error at the output file as
>> given below,
>>
>>
>>
>> %%
>> Error in routine plotband (1):
>> too many lines
>>
>>
>> %%
>>
>> I have searched an earlier QE mailing list saying about change of "max_lines"
>> value and re-compile. But in my input file at the band, I have used only 8
>> symmetrical k-points as given below
>>
>> =
>>
>> K_POINTS crystal_b
>> 8
>> 0.000.000.00 50
>> 0.500.00
Re: [QE-users] error in pwi2xsf.x
Dear Abolore and Lian,
Thanks for your suggestions. I have installed the xcrysden in the windows
and worked out the structural conversion. Once again thanks for your help.
venkatesh
IAP department
IISc Bangalore
On Sat, Sep 18, 2021 at 9:03 PM Abolore Musari wrote:
> Dear Venkatesh,
> The best way is to view your structure with xcrysden using xcrysden - -
> pwi input.scf.in
> Then save the file in xsf format.
>
> This should surely works.
>
> A. A. Musari
>
> On Sat, Sep 18, 2021, 7:46 AM venky ch wrote:
>
>> Dear Dr. Lian,
>>
>> I have added an additional empty line at the end of the scf.in, but the
>> same error remains. I have attached the scf.in file here. please check
>> it at your place.
>>
>> thanks
>>
>> venkatesh
>> IAP department
>> IISc Bangalore
>>
>> On Sat, Sep 18, 2021 at 5:16 AM lianyl wrote:
>>
>>> 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 ===
>>>
>>>
>>>
>>> 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/'
>>> /
>>>
>>>
>>> ibrav = 0
>>> celldm(1) = 6.02883
>>> nat = 3
>>> ntyp = 2
>>> ecutwfc = 50,
>>> ecutrho = 500,
>>> vdw_corr = 'grimme-d2'
>>> assume_isolated = '2D'
>>> /
>>>
>>>
>>> mixing_beta = 0.5,
>>> conv_thr = 1.0d-6,
>>> /
>>>
>>> ion_dynamics = 'bfgs'
>>> /
>>>
>>>
>>> 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
>>> ___
>>> 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
>>>
>>> ___
>>> 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
>>
>> ___
>> 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
>
> ___
> 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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users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] error in pwi2xsf.x
Dear Dr. Lian,
I have added an additional empty line at the end of the scf.in, but the
same error remains. I have attached the scf.in file here. please check it
at your place.
thanks
venkatesh
IAP department
IISc Bangalore
On Sat, Sep 18, 2021 at 5:16 AM lianyl wrote:
> 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 ===
>
>
>
> 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/'
> /
>
>
> ibrav = 0
> celldm(1) = 6.02883
> nat = 3
> ntyp = 2
> ecutwfc = 50,
> ecutrho = 500,
> vdw_corr = 'grimme-d2'
> assume_isolated = '2D'
> /
>
>
> mixing_beta = 0.5,
> conv_thr = 1.0d-6,
> /
>
> ion_dynamics = 'bfgs'
> /
>
>
> 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
> ___
> 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
>
> ___
> 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
scf.in
Description: Binary data
___
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[QE-users] error in pwi2xsf.x
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 ===
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/'
/
ibrav = 0
celldm(1) = 6.02883
nat = 3
ntyp = 2
ecutwfc = 50,
ecutrho = 500,
vdw_corr = 'grimme-d2'
assume_isolated = '2D'
/
mixing_beta = 0.5,
conv_thr = 1.0d-6,
/
ion_dynamics = 'bfgs'
/
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] plotband.x error
Dear Prof. Paolo and QE users, Sorry to trouble you. The Cray system here doesn't allow the visualization tool to run at the terminal and again, I have noticed that "plotband.x" must run only using a single core. Therefore, I have submitted a job script to run the "plotband.x" using a single core. Although it seems to work fine, there is an error at the output file as given below, %% Error in routine plotband (1): too many lines %% I have searched an earlier QE mailing list saying about change of "max_lines" value and re-compile. But in my input file at the band, I have used only 8 symmetrical k-points as given below = K_POINTS crystal_b 8 0.000.000.00 50 0.500.000.00 50 0.330.330.00 50 0.000.000.00 50 0.000.000.50 50 0.500.000.50 50 0.330.330.50 50 0.000.000.00 50 Kindly let me know what is wrong here. My plotband.out is given as below == Input file > Reading 13 bands at351 k-points Range: -66.7920 -6.1370eV Emin, Emax > high-symmetry point: 0. 0. 0. x coordinate 0. high-symmetry point: 0.5102 0.2945 0. x coordinate 0.5891 high-symmetry point: 0.3401 0.5891 0. x coordinate 0.9292 high-symmetry point: 0. 0. 0. x coordinate 1.6094 high-symmetry point: 0. 0. 0.0536 x coordinate 1.6630 high-symmetry point: 0.0102 0.0059 0.0536 x coordinate 1.6630 high-symmetry point: 0.0204 0.0118 0.0536 x coordinate 1.6630 high-symmetry point: 0.0306 0.0177 0.0536 x coordinate 1.6630 high-symmetry point: 0.0408 0.0236 0.0536 x coordinate 1.6630 high-symmetry point: 0.0510 0.0295 0.0536 x coordinate 1.6630 high-symmetry point: 0.0612 0.0353 0.0536 x coordinate 1.6630 high-symmetry point: 0.0714 0.0412 0.0536 x coordinate 1.6630 high-symmetry point: 0.0816 0.0471 0.0536 x coordinate 1.6630 high-symmetry point: 0.0918 0.0530 0.0536 x coordinate 1.6630 high-symmetry point: 0.1020 0.0589 0.0536 x coordinate 1.6630 high-symmetry point: 0.1122 0.0648 0.0536 x coordinate 1.6630 high-symmetry point: 0.1224 0.0707 0.0536 x coordinate 1.6630 high-symmetry point: 0.1326 0.0766 0.0536 x coordinate 1.6630 high-symmetry point: 0.1428 0.0825 0.0536 x coordinate 1.6630 high-symmetry point: 0.1531 0.0884 0.0536 x coordinate 1.6630 high-symmetry point: 0.1633 0.0943 0.0536 x coordinate 1.6630 high-symmetry point: 0.1735 0.1001 0.0536 x coordinate 1.6630 high-symmetry point: 0.1837 0.1060 0.0536 x coordinate 1.6630 high-symmetry point: 0.1939 0.1119 0.0536 x coordinate 1.6630 high-symmetry point: 0.2041 0.1178 0.0536 x coordinate 1.6630 high-symmetry point: 0.2143 0.1237 0.0536 x coordinate 1.6630 high-symmetry point: 0.2245 0.1296 0.0536 x coordinate 1.6630 high-symmetry point: 0.2347 0.1355 0.0536 x coordinate 1.6630 high-symmetry point: 0.2449 0.1414 0.0536 x coordinate 1.6630 high-symmetry point: 0.2551 0.1473 0.0536 x coordinate 1.6630 high-symmetry point: 0.2653 0.1532 0.0536 x coordinate 1.6630 high-symmetry point: 0.2755 0.1591 0.0536 x coordinate 1.6630 high-symmetry point: 0.2857 0.1649 0.0536 x coordinate 1.6630 high-symmetry point: 0.2959 0.1708 0.0536 x coordinate 1.6630 high-symmetry point: 0.3061 0.1767 0.0536 x coordinate 1.6630 high-symmetry point: 0.3163 0.1826 0.0536 x coordinate 1.6630 high-symmetry point: 0.3265 0.1885 0.0536 x coordinate 1.6630 high-symmetry point: 0.3367 0.1944 0.0536 x coordinate 1.6630 high-symmetry point: 0.3469 0.2003 0.0536 x coordinate 1.6630 high-symmetry point: 0.3571 0.2062 0.0536 x coordinate 1.6630 high-symmetry point: 0.3673 0.2121 0.0536 x coordinate 1.6630 high-symmetry point: 0.3775 0.2180 0.0536 x coordinate 1.6630 high-symmetry point: 0.3877 0.2239 0.0536 x coordinate 1.6630 high-symmetry point: 0.3979 0.2297 0.0536 x coordinate 1.6630 high-symmetry point: 0.4081 0.2356 0.0536 x coordinate 1.6630 high-symmetry point: 0.4183 0.2415 0.0536 x coordinate 1.6630 high-symmetry point: 0.4285 0.2474 0.0536 x coordinate 1.6630 high-symmetry point: 0.4387 0.2533 0.0536 x coordinate 1.6630 high-symmetry point: 0.4489 0.2592 0.0536 x coordinate 1.6630 high-symmetry point: 0.4591 0.2651 0.0536 x coordinate 1.6630 high-symmetry point: 0.4694 0.2710 0.0536 x coordinate 1.6630 high-symmetry point: 0.4796 0.2769 0.0536 x coordinate 1.6630 high-symmetry point: 0.4898 0.2828 0.0536 x coordinate 1.6630 high-symmetry point: 0.5000 0.2887
Re: [QE-users] plotband.x error
ntel64/libmkl_core.a
${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_ilp64.a -Wl,--end-group
-lpthread -lm -ldl
FFT_LIBS = -L/opt/cray/pe/fftw/3.3.8.8/haswell/lib -lfftw3
MPI_LIBS =
-L/opt/intel/compilers_and_libraries_2019.5.281/linux/mpi/intel64/lib
-lmpi_ilp64
LIBOBJS= $(TOPDIR)/clib/clib.a
LIBXC_LIBS =
QELIBS = $(MBD_LIBS) $(LIBXC_LIBS) \
$(CUDA_LIBS) $(SCALAPACK_LIBS) $(LAPACK_LIBS) $(FOX_LIB) \
$(FFT_LIBS) $(BLAS_LIBS) $(MPI_LIBS) $(MASS_LIBS)
$(HDF5_LIBS) $(LD_LIBS)
PREFIX = /home/proj/21/isuch/soft/cray/qe/qe6.8/q-e-qe-6.8
=
Before installing the QE6.8, I have runned few modules at the terminal as
given below and the same modules are written in the job script so that they
can run even at service nodes of the Cray XC40 system.
module unload PrgEnv-cray PrgEnv-gnu PrgEnv-intel
module load PrgEnv-gnu/6.0.9
module unload craype-haswell craype-sandybridge craype-ivybridge
module unload craype-haswell craype-sandybridge craype-ivybridge
module load craype-haswell
module unload fftw
module load cray-fftw/3.3.8.8
module unload cray-mpich cray-mpipch2
module load cray-mpich/7.7.10
module unload gcc
module load gcc/8.3.0
module unload cray-libsci
module load cray-libsci/19.06.1
module load intel/19.0.5.281
Kindly let me know what is the problem here, while running the plotband.x
at the terminal. I want to plot both the total band structure and orbital
weighted band structure (say for example for Silicene structure). Is there
any alternative other than plotband.x to get the band structure data/
orbital weighted band structure data to plot it using third party softwares
such as Origin.
thanks
Venkatesh
IAP department
IISc Bangalore.
On Wed, Sep 15, 2021 at 12:46 AM Paolo Giannozzi
wrote:
> On Mon, Sep 13, 2021 at 11:09 PM venky ch
> wrote:
>
>>
>> But when I run the "plotband.x" (at the terminal) , while reading the
>> above "bandx.dat" file, it gives an error as given below [...] I have
>> attached the bandx.dat file for your reference. Kindly let me know how I
>> can resolve this error.
>>
>
> I cannot reproduce your error. Note however that the plot is not correct.
> In order to get a correct plot, the line 241:
> dxmod_save = dxmod
> should be removed from PP/src/plotband.f90
>
> P.
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> ___
> 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
___
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
Re: [QE-users] plotband.x error
Dear QE users,
I forgot to send the input files which I have used for this process. Kindly
let me know how I can run the plotbandx to generate the weighted orbital
band structure data in order to plot them using external software like
origin.
= nscf ===
calculation = 'nscf'
restart_mode='from_scratch'
!restart_mode='restart'
prefix='MoS2_mono'
tprnfor = .true.
tstress = .true.
outdir = './out/'
verbosity='high'
max_seconds = 3400
pseudo_dir = '/home/proj/21/isuch/qesim/UPF/'
/
ibrav = 0
celldm(1) = 6.02883
nat = 3
ntyp = 2
ecutwfc = 50,
ecutrho = 500,
occupations = 'tetrahedra'
vdw_corr = 'grimme-d2'
assume_isolated = '2D'
/
mixing_beta = 0.5,
conv_thr = 1.0d-6,
/
ion_dynamics = 'bfgs'
/
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}
30 30 1 0 0 0
==
band
calculation = 'bands'
restart_mode='from_scratch'
prefix='MoS2_mono'
tprnfor = .true.
tstress = .true.
verbosity='high'
outdir = './out/'
max_seconds = 3400
pseudo_dir = '/home/proj/21/isuch/qesim/UPF/'
/
ibrav = 0
celldm(1) = 6.02883
nat = 3
ntyp = 2
ecutwfc = 50,
ecutrho = 500,
!occupations = 'tetrahedra'
vdw_corr = 'grimme-d2'
assume_isolated = '2D'
/
mixing_beta = 0.5,
conv_thr = 1.0d-6,
/
ion_dynamics = 'bfgs'
/
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 crystal_b
8
0.00 0.00 0.00 50
0.50 0.00 0.00 50
0.33 0.33 0.00 50
0.00 0.00 0.00 50
0.00 0.00 0.50 50
0.50 0.00 0.50 50
0.33 0.33 0.50 50
0.00 0.00 0.00 50
===
=== bandx
outdir = './out/'
prefix='MoS2_mono'
filband="bandx.dat"
/
== plotbandx=
bandx.dat
-15,3
plotbands1.xmgr
plotbands1.ps
-5.0225
1.0,0
===
Thanks
with regrads
venkatesh
On Tue, Sep 14, 2021 at 2:38 AM venky ch wrote:
> Dear QE users,
>
> I am using QE6.5 to generate the band structure of monolayer MoS2. I have
> done all the calculations in order to generate the band structure as
> given below.
>
> 1. optimization (pw.x)
> 2. scf calculation (pw.x)
> 3. nscf with high k-mesh (pw.x)
> 4.bands (bands.x) has run using the command, for example as given below
>
> aprun -j 1 -n 96 -N 24 bands.x -npool 4 -input band.in > band.out
>
> This generates the "bandx.dat" file which contains the band energies for
> different k-points
>
> But when I run the "plotband.x" (at the terminal) , while reading the
> above "bandx.dat" file, it gives an error as given below.
>
>
>
> (base) isuch@login1:~/qesim/cv2113/cv211301/band3> plotband.x
> Input file > bandx.dat
> Reading 13 bands at351 k-points
>
> Program received signal SIGILL: Illegal instruction.
>
> Backtrace for this error:
> #0 0x2b237b74259f in ???
> #1 0x403436 in plotband
> at
> /mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0/tar/qe-6.5/PP/src/plotband.f90:208
> #2 0x4021fc in main
> at
> /mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0/tar/qe-6.5/PP/src/plotband.f90:23
> Illegal instruction (core dumped)
> (base) isuch@login1:~/qesim/cv2113/cv211301/band3>
>
>
>
> I have attached the bandx.dat file for your reference. Kindly let me know
> how I can resolve this error.
>
> thanks
>
> with regards,
> venkatesh
> IAP department
> IISc, Bangalore
>
>
>
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[QE-users] plotband.x error
Dear QE users, I am using QE6.5 to generate the band structure of monolayer MoS2. I have done all the calculations in order to generate the band structure as given below. 1. optimization (pw.x) 2. scf calculation (pw.x) 3. nscf with high k-mesh (pw.x) 4.bands (bands.x) has run using the command, for example as given below aprun -j 1 -n 96 -N 24 bands.x -npool 4 -input band.in > band.out This generates the "bandx.dat" file which contains the band energies for different k-points But when I run the "plotband.x" (at the terminal) , while reading the above "bandx.dat" file, it gives an error as given below. (base) isuch@login1:~/qesim/cv2113/cv211301/band3> plotband.x Input file > bandx.dat Reading 13 bands at351 k-points Program received signal SIGILL: Illegal instruction. Backtrace for this error: #0 0x2b237b74259f in ??? #1 0x403436 in plotband at /mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0/tar/qe-6.5/PP/src/plotband.f90:208 #2 0x4021fc in main at /mnt/lustre/new_apps/cle7/espresso/6.5/gcc/8.3.0/tar/qe-6.5/PP/src/plotband.f90:23 Illegal instruction (core dumped) (base) isuch@login1:~/qesim/cv2113/cv211301/band3> I have attached the bandx.dat file for your reference. Kindly let me know how I can resolve this error. thanks with regards, venkatesh IAP department IISc, Bangalore bandx.dat Description: Binary data ___ 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
Re: [QE-users] compilation errors @ QE 6.8 version
Dear Takahiro Chiba, Thanks for your email. I have removed the libxc path. But as my MKL doesn't have a fftw library, I have to use fftw libraries from my local fftw_folder. Although, it seems that the errors before are eliminated, another error came out after the compilation as shown below. I have attached the "make.inc" for your reference. == make[1]: Entering directory `/home/proj/21/isuch/soft/QE/q-e-qe-6.8/upflib' mpiifort -O2 -assume byterecl -g -traceback -openmp -nomodule -fpp -D__FFTW -D__MPI -D__SCALAPACK -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8/include -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8/FoX/finclude -I/home/proj/21/isuch/soft/fftw/include -I/opt/intel/composer_xe_2013.1.117/mkl/include -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8/Modules -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8/FoX/finclude -I../UtilXlib -I../external/devxlib/src -c init_us_2_base_gpu.f90 init_us_2_base_gpu.f90(24): error #7002: Error in opening the compiled module file. Check INCLUDE paths. [DEVICE_FBUFF_M] USE device_fbuff_m, ONLY : dev_buf --^ init_us_2_base_gpu.f90(95): error #6406: Conflicting attributes or multiple declaration of name. [DEV_BUF] CALL dev_buf%lock_buffer(vkb1_d, (/ npw_, nhm /), istat(1) ) . . . . . init_us_2_base_gpu.f90(24): error #6580: Name in only-list does not exist. [DEV_BUF] USE device_fbuff_m, ONLY : dev_buf ---^ compilation aborted for init_us_2_base_gpu.f90 (code 1) make[1]: *** [init_us_2_base_gpu.o] Error 1 make[1]: Leaving directory `/home/proj/21/isuch/soft/QE/q-e-qe-6.8/upflib' make: *** [libupf] Error 1 = thanks On Mon, Aug 2, 2021 at 1:52 PM Takahiro Chiba < takahiro_ch...@eis.hokudai.ac.jp> wrote: > Dear Venkatesh, > > First of all, I am not a professor, just a graduate school student. > > According to errors, I think it is related to libxc. I cannot advise > you on this because I don't know much. I recommend that you should > firstly compile with minimal dependencies, which means, how about with > neither libxc nor fftw3? As far as I know, you don't need to link > FFTW3 because MKL offers FFT(-D__DFTI). > > P.S. > Please disclose your academic affiliation. Here, almost everyone does. > > ---Sender--- > Takahiro Chiba > 1st-year student at grad. school of chem. sci. and eng., Hokkaido Univ. > Expected graduation date: Mar. 2023 > takahiro_ch...@eis.hokudai.ac.jp > - > ___ > 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 > -- Venkatesh Postdoctoral Fellow, Department of Instrumentation and Applied Physics IISc Bangalore, India make.inc Description: Binary data ___ 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
Re: [QE-users] compilation errors @ QE 6.8 version
Dear Prof. takahiro, Even though I followed your suggestions, the same erros are coming. I have attached the make.inc file, made as per your suggestions. thanks venkatesh === mpif90 -openmp -o pw.x \ pwscf.o libpw.a ../../Modules/libqemod.a ../../KS_Solvers/libks_solvers.a ../../FFTXlib/libqefft.a ../../LAXlib/libqela.a ../../UtilXlib/libutil.a ../../dft-d3/libdftd3qe.a /home/proj/21/isuch/soft/QE/q-e-qe-6.4/clib/clib.a /home/proj/21/isuch/soft/QE/q-e-qe-6.4/iotk/src/libiotk.a -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -L/home/proj/21/isuch/soft/QE/q-e-qe-6.4/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys -L/home/proj/21/isuch/soft/fftw/lib -lfftw3 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core -L/home/proj/21/isuch/soft/libxc_install/lib/ -lxc -lxcf90 ../../Modules/libqemod.a(functionals.o): In function `slater': /home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:31: undefined reference to `xc_f90_func_init_' /home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:32: undefined reference to `xc_f90_lda_exc_vxc_' /home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:33: undefined reference to `xc_f90_func_end_' ../../Modules/libqemod.a(functionals.o): In function `pz': === On Mon, Aug 2, 2021 at 9:38 AM Takahiro Chiba < takahiro_ch...@eis.hokudai.ac.jp> wrote: > Dear venkatesh, > > There are so many weird things in your make.inc. > 1. In DFLAGS line, both D__FFTW and D__DFTI are found. Usually, either > of the two is found. > 2. In IFLAGS line, ancient mkl and mpi are included. Why you manually > add such things? > 3. CUDA_F90FLAGS is set. In your case, it is expected to be empty. > 4. -I is found in FFLAGS line. > 5. Intel MKL is not used in BLAS and LAPACK line. > etc... In short, your manual modification to make.inc is likely the > cause of your issue. > > Just remove the directory, logout, re-login, untar again, cd to the > directory, and then > source > /home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/bin/mpivars.sh > source > /home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/bin/compilervars.sh > intel64 > ./configure --enable-openmp --with-scalapack=intel > will generate an appropriate make.inc for you. This procedure will > yield something similar to "expected_make.inc". Two "source" lines > will apply appropriate environment variables to use intel MPI and > intel compilers 2018.0. If you think this is similar to > "expected_make.inc", you don't have to modify make.inc. Just "make all > -j" will generate executables. > > I don't know much about libxc, but adding > "--with-libxc-prefix=/home/proj/21/isuch/soft/libxc_install > --with-libxc-include=/home/proj/21/isuch/soft/libxc_install/include" > is good, I think. > > ---Sender--- > Takahiro Chiba > 1st-year student at grad. school of chem. sci. and eng., Hokkaido Univ. > Expected graduation date: Mar. 2023 > takahiro_ch...@eis.hokudai.ac.jp > - > > 2021年8月2日(月) 11:23 venky ch : > > > > > > > Dear QE users, > > > > The update of the mpi compiler has solved the previous problem. But > again there is an error while going on further compilation as shown below. > The same type error came when I tried to compile the QE6.4 also . Kindly > help me. I am attaching the "make.inc" for your reference. > > > > thanks in advance > > > > venkatesh > > > > == > > > > make[2]: Entering directory > `/home/proj/21/isuch/soft/QE/q-e-qe-6.8/PW/src' > > if test -n "" ; then \ > > ( cd ../.. ; make || exit 1 ) ; fi > > mpif90 -O3 -g -I/opt/intel/composer_xe_2013.1.117/mkl/include/fftw -cpp > -D__DFTI -D__MPI -D__SCALAPACK -D__LIBXC -D__FFTW > -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//external/devxlib/src > -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//include > -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//FoX/finclude > -I/home/proj/21/isuch/soft/libxc_install/include > -I/home/proj/21/isuch/soft/fftw/include > -I/opt/intel/composer_xe_2013.1.117/mkl/include > -I/opt/intel/composer_xe_2013.1.117/mkl/include/intel64/lp64 > -I/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/include > -I/usr/include -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//upflib > -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//XClib > -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//Modules > -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//FFTXlib > -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//LAXlib > -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//UtilXlib > -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//MBD > -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//FoX/finclude -I../../dft-d3/ -c &g
Re: [QE-users] compilation errors @ QE 6.8 version
Dear QE users, The update of the mpi compiler has solved the previous problem. But again there is an error while going on further compilation as shown below. The same type error came when I tried to compile the QE6.4 also . Kindly help me. I am attaching the "make.inc" for your reference. thanks in advance venkatesh == make[2]: Entering directory `/home/proj/21/isuch/soft/QE/q-e-qe-6.8/PW/src' if test -n "" ; then \ ( cd ../.. ; make || exit 1 ) ; fi mpif90 -O3 -g -I/opt/intel/composer_xe_2013.1.117/mkl/include/fftw -cpp -D__DFTI -D__MPI -D__SCALAPACK -D__LIBXC -D__FFTW -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//external/devxlib/src -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//include -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//FoX/finclude -I/home/proj/21/isuch/soft/libxc_install/include -I/home/proj/21/isuch/soft/fftw/include -I/opt/intel/composer_xe_2013.1.117/mkl/include -I/opt/intel/composer_xe_2013.1.117/mkl/include/intel64/lp64 -I/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/include -I/usr/include -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//upflib -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//XClib -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//Modules -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//FFTXlib -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//LAXlib -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//UtilXlib -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//MBD -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//FoX/finclude -I../../dft-d3/ -c pwscf.f90 mpif90 -g -I/home/proj/21/isuch/soft/libxc_install/include -o pw.x \ pwscf.o libpw.a ../../Modules/libqemod.a ../../KS_Solvers/libks_solvers.a ../../upflib/libupf.a ../../XClib/xc_lib.a ../../FFTXlib/libqefft.a ../../LAXlib/libqela.a ../../UtilXlib/libutil.a ../../dft-d3/libdftd3qe.a /home/proj/21/isuch/soft/QE/q-e-qe-6.8//clib/clib.a /home/proj/21/isuch/soft/QE/q-e-qe-6.8//MBD/libmbd.a -L/home/proj/21/isuch/soft/QE/q-e-qe-6.8//external/devxlib/src -ldevXlib -L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64 -lmkl_lapack95_lp64 -lpthread -L/home/proj/21/isuch/soft/QE/q-e-qe-6.8//FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys -L/home/proj/21/isuch/soft/fftw/lib -lfftw3 -L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -L/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/lib -lmpi -L/home/proj/21/isuch/soft/libxc_install/lib/ -lxcf90 -lxc ../../XClib/xc_lib.a(dft_mod.o): In function `xclib_set_dft_from_name': /home/proj/21/isuch/soft/QE/q-e-qe-6.8/XClib/dft_mod.f90:326: undefined reference to `xc_f03_lib_m_mp_xc_f03_func_init_' /home/proj/21/isuch/soft/QE/q-e-qe-6.8/XClib/dft_mod.f90:327: undefined reference to `xc_f03_lib_m_mp_xc_f03_func_get_info_' /home/proj/21/isuch/soft/QE/q-e-qe-6.8/XClib/dft_mod.f90:328: undefined reference to `xc_f03_lib_m_mp_xc_f03_func_info_get_n_ext_params_' [isuch@delta-cluster q-e-qe-6.8]$ mpif90 -show ifort -I/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/include/gfortran/5.1.0 -I/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/include -L/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/lib/release_mt -L/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/lib -Xlinker --enable-new-dtags -Xlinker -rpath -Xlinker /home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/lib/release_mt -Xlinker -rpath -Xlinker /home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/lib -Xlinker -rpath -Xlinker /opt/intel/mpi-rt/2017.0.0/intel64/lib/release_mt -Xlinker -rpath -Xlinker /opt/intel/mpi-rt/2017.0.0/intel64/lib -lmpifort -lmpi -lmpigi -ldl -lrt -lpthread On Fri, Jul 30, 2021 at 4:56 PM venky ch wrote: > Dear QE users, > > Recently, I tried to install the QE 6.8 version. While doing "make pw", I > have noticed an error as given below. I have given a search on the internet > and found that it is related to the old version of gfortran used here. But > this line is compiled using mpif90. Can someone help me to resolve this > issue. > > thanks > venkatesh > > = > > make[1]: Leaving directory `/home/proj/21/isuch/soft/QE/q-e-qe-6.8/FFTXlib' > ( cd upflib ; make TLDEPS= all || exit 1 ) > > . > . > . > . > . > mpif90 -O3 -g -I/opt/intel/composer_xe_2013.1.117/mkl/include/fftw -cpp > -D__DFTI -D__MPI -D__SCALAPACK -D__LIBXC -D__FFTW > -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//external/devxlib/src > -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//include > -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//FoX/finclude > -I/opt/intel/composer_xe_2013.1.117/mkl/include > -I/home/proj/21/isuch/soft/libxc_install/include -I/opt/inte
Re: [QE-users] pw.x Error for QE6.4
Dear Prof. Paolo & QE users I have compiled the impi compilars using ifort and re-run the installation again for QE6.4. The "mpif90 -show" command also shows ifort The error repeats again. I am attaching the make.inc also for your reference. Please help me thanks venkatesh == make[2]: Entering directory `/home/proj/21/isuch/soft/QE/q-e-qe-6.4/PW/src' if test -n "" ; then \ ( cd ../.. ; make || exit 1 ) ; fi mpif90 -O2 -assume byterecl -g -traceback -nomodule -fpp -D__FFTW3 -D__MPI -D__SCALAPACK -D__LIBXC -I/home/proj/21/isuch/soft/QE/q-e-qe-6.4/include -I/home/proj/21/isuch/soft/QE/q-e-qe-6.4/FoX/finclude -I/home/proj/21/isuch/soft/QE/q-e-qe-6.4/S3DE/iotk/include/ -I/home/proj/21/isuch/soft/libxc_install/include -I/home/proj/21/isuch/soft/fftw/include -I/opt/intel/composer_xe_2013.1.117/mkl/include -I/opt/intel/composer_xe_2013.1.117/mkl/include/intel64/lp64 -I/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/include -I/usr/include -I/home/proj/21/isuch/soft/QE/q-e-qe-6.4/iotk/src -I/home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules -I/home/proj/21/isuch/soft/QE/q-e-qe-6.4/FFTXlib -I/home/proj/21/isuch/soft/QE/q-e-qe-6.4/LAXlib -I/home/proj/21/isuch/soft/QE/q-e-qe-6.4/UtilXlib -I/home/proj/21/isuch/soft/QE/q-e-qe-6.4/FoX/finclude -I../../dft-d3/ -c pwscf.f90 mpif90 -g -lpthread -o pw.x \ pwscf.o libpw.a ../../Modules/libqemod.a ../../KS_Solvers/libks_solvers.a ../../FFTXlib/libqefft.a ../../LAXlib/libqela.a ../../UtilXlib/libutil.a ../../dft-d3/libdftd3qe.a /home/proj/21/isuch/soft/QE/q-e-qe-6.4/clib/clib.a /home/proj/21/isuch/soft/QE/q-e-qe-6.4/iotk/src/libiotk.a -L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64 -lmkl_lapack95_lp64 -lpthread -L/home/proj/21/isuch/soft/QE/q-e-qe-6.4/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys -lfftw3 -L/home/proj/21/isuch/soft/fftw/lib -L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -L/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/lib -lmpi-L/home/proj/21/isuch/soft/libxc_install/lib/ -lxcf90 -lxc ../../Modules/libqemod.a(functionals.o): In function `slater': /home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:31: undefined reference to `xc_f90_func_init_' /home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:32: undefined reference to `xc_f90_lda_exc_vxc_' /home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:33: undefined reference to `xc_f90_func_end_' . . . . . . . make[2]: *** [pw.x] Error 1 make[2]: Leaving directory `/home/proj/21/isuch/soft/QE/q-e-qe-6.4/PW/src' make[1]: *** [pw] Error 1 make[1]: Leaving directory `/home/proj/21/isuch/soft/QE/q-e-qe-6.4/PW' make: *** [pw] Error 1 [isuch@delta-cluster q-e-qe-6.4]$ mpif90 -show ifort -I/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/include/gfortran/5.1.0 -I/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/include -L/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/lib/release_mt -L/home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/lib -Xlinker --enable-new-dtags -Xlinker -rpath -Xlinker /home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/lib/release_mt -Xlinker -rpath -Xlinker /home/proj/21/isuch/intel/compilers_and_libraries_2018.0.128/linux/mpi/intel64/lib -Xlinker -rpath -Xlinker /opt/intel/mpi-rt/2017.0.0/intel64/lib/release_mt -Xlinker -rpath -Xlinker /opt/intel/mpi-rt/2017.0.0/intel64/lib -lmpifort -lmpi -lmpigi -ldl -lrt -lpthread On Sat, Jul 31, 2021 at 9:28 AM venky ch wrote: > Dear QE users, > > I forgot to send you the make.inc file related to this error. kindly find > the attached one. > > The configuration was done using this command as given below. > > "./configure FC=ifort F77=ifort MPICC=mpiicc MPIF90=mpiifort CC=icc > --with-scalapack=intelmpi" > > thanks > venkatesh > > On Sat, Jul 31, 2021 at 1:10 AM venky ch wrote: > >> >> Hi everyone, I tried to install QE 6.4 and got an error message while >> running pw.x with mpiifort as given below. Kindly help me to resolve the >> issue. >> >> thanks >> venkatesh >> >> >> === >> mpiifort -static-intel -o pw.x \ >>pwscf.o libpw.a ../../Modules/libqemod.a >> ../../KS_Solvers/libks_solvers.a ../../FFTXlib/libqefft.a >> ../../LAXlib/libqela.a ../../UtilXlib/libutil.a ../../dft-d3/libdftd3qe.a >> /home/proj/21/isuch/soft/QE/q-e-qe-6.4//clib/clib.a >> /home/proj/21/isuch/soft/QE/q-e-qe-6.4//iotk/src/libiotk.a >> -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 >> -L/home/proj/21/isuch/soft/QE/q
Re: [QE-users] compilation errors @ QE 6.8 version
Dear Prof. Paolo, Thanks for your reply. Again, I did with the "mpiifort" which uses ifort compiler. The error persists the same as previous. thanks venkatesh == mpiifort -static-intel -o pw.x \ pwscf.o libpw.a ../../Modules/libqemod.a ../../KS_Solvers/libks_solvers.a ../../FFTXlib/libqefft.a ../../LAXlib/libqela.a ../../UtilXlib/libutil.a ../../dft-d3/libdftd3qe.a /home/proj/21/isuch/soft/QE/q-e-qe-6.4/clib/clib.a /home/proj/21/isuch/soft/QE/q-e-qe-6.4/iotk/src/libiotk.a -L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64 -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64 -lmkl_lapack95_lp64 -lpthread -L/home/proj/21/isuch/soft/QE/q-e-qe-6.4/FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys -L/home/proj/21/isuch/soft/fftw/lib -lfftw3 -L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -L/opt/intel/impi/4.1.0.024/intel64/lib -lmpi -L/home/proj/21/isuch/soft/libxc_install/lib/ -lxcf90 -lxc ../../Modules/libqemod.a(functionals.o): In function `slater': /home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:31: undefined reference to `xc_f90_func_init_' /home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:32: undefined reference to `xc_f90_lda_exc_vxc_' /home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:33: undefined reference to `xc_f90_func_end_' ../../Modules/libqemod.a(functionals.o): In function `pz': === On Sat, Jul 31, 2021 at 12:30 PM Paolo Giannozzi wrote: > On Fri, Jul 30, 2021 at 9:40 PM venky ch wrote: > >> >> I have given a search on the internet and found that it is related to the >> old version of gfortran used here. But this line is compiled using mpif90 >> > > your mpif90 is using gfortran to compile. The error message has the form > of a gfortran error, not of an ifort error. It's a problem of the software > in your computer, not of QE > > Paolo > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 206, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > ___ > 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 ___ 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
Re: [QE-users] pw.x Error for QE6.4
Dear QE users, I forgot to send you the make.inc file related to this error. kindly find the attached one. The configuration was done using this command as given below. "./configure FC=ifort F77=ifort MPICC=mpiicc MPIF90=mpiifort CC=icc --with-scalapack=intelmpi" thanks venkatesh On Sat, Jul 31, 2021 at 1:10 AM venky ch wrote: > > Hi everyone, I tried to install QE 6.4 and got an error message while > running pw.x with mpiifort as given below. Kindly help me to resolve the > issue. > > thanks > venkatesh > > > === > mpiifort -static-intel -o pw.x \ >pwscf.o libpw.a ../../Modules/libqemod.a > ../../KS_Solvers/libks_solvers.a ../../FFTXlib/libqefft.a > ../../LAXlib/libqela.a ../../UtilXlib/libutil.a ../../dft-d3/libdftd3qe.a > /home/proj/21/isuch/soft/QE/q-e-qe-6.4//clib/clib.a > /home/proj/21/isuch/soft/QE/q-e-qe-6.4//iotk/src/libiotk.a > -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 > -L/home/proj/21/isuch/soft/QE/q-e-qe-6.4//FoX/lib -lFoX_dom -lFoX_sax > -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys > -L/home/proj/21/isuch/soft/fftw/lib -lfftw3 -lmkl_intel_lp64 > -lmkl_sequential -lmkl_core -L/opt/intel/impi/4.1.0.024/intel64/lib > -L/home/proj/21/isuch/soft/libxc_install/lib/ -lxcf90 -lxc > ../../Modules/libqemod.a(functionals.o): In function `slater': > > > ../../Modules/libqemod.a(functionals.o): In function `slater': > /home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:31: > undefined reference to `xc_f90_func_init_' > /home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:32: > undefined reference to `xc_f90_lda_exc_vxc_' > /home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:33: > undefined reference to `xc_f90_func_end_' > ../../Modules/libqemod.a(functionals.o): In function `pz': > > > > > > > make.inc Description: Binary data ___ 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
Re: [QE-users] compilation errors @ QE 6.8 version
Dear QE users, I forgot to send you the make.inc file related to this error. kindly find the attached one. The configuration was done using this command as given below. "./configure FC=ifort F77=ifort MPICC=mpiicc MPIF90=mpif90 CC=icc BLAS_LIBS='-L/usr/local/lib/' LAPACK_LIBS='-L/usr/local/lib/' SCALAPACK_LIBS='-L/opt/intel/composer_xe_2013.1.117/mkl/lib/intel64/' --with-scalapack=intelmpi" thanks venkatesh On Sat, Jul 31, 2021 at 1:09 AM venky ch wrote: > > Dear QE users, > > Recently, I tried to install the QE 6.8 version. While doing "make pw", I > have noticed an error as given below. I have given a search on the internet > and found that it is related to the old version of gfortran used here. But > this line is compiled using mpif90. Can someone help me to resolve this > issue. > > thanks > venkatesh > > = > > make[1]: Leaving directory `/home/proj/21/isuch/soft/QE/q-e-qe-6.8/FFTXlib' > ( cd upflib ; make TLDEPS= all || exit 1 ) > > . > . > . > . > . > mpif90 -O3 -g -I/opt/intel/composer_xe_2013.1.117/mkl/include/fftw -cpp > -D__DFTI -D__MPI -D__SCALAPACK -D__LIBXC -D__FFTW > -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//external/devxlib/src > -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//include > -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//FoX/finclude > -I/opt/intel/composer_xe_2013.1.117/mkl/include > -I/home/proj/21/isuch/soft/libxc_install/include -I/opt/intel/impi/ > 4.1.0.024/intel64/include -I../UtilXlib -I../external/devxlib/src -c > xmltools.f90 > xmltools.f90:51.16: > > CHARACTER(LEN=:), ALLOCATABLE :: attrlist > 1 > Error: Syntax error in CHARACTER declaration at (1) > xmltools.f90:181.31: > >j1 = index ( attrlist(j0:), '=' ) >1 > Error: Syntax error in argument list at (1) > xmltools.f90:182.29: > . > . > . > . > . > . > . > Error: Assumed-shape array 'zmat' at (1) cannot be an argument to the > procedure 'c_loc' because it is not C interoperable > Fatal Error: Error count reached limit of 25. > make[1]: *** [xmltools.o] Error 1 > make[1]: Leaving directory `/home/proj/21/isuch/soft/QE/q-e-qe-6.8/upflib' > make: *** [libupf] Error 1 > > = > > In version of gfortran is given as > > [isuch@delta-cluster upflib]$ gfortran -v > Using built-in specs. > Target: x86_64-redhat-linux > Configured with: ../configure --prefix=/usr --mandir=/usr/share/man > --infodir=/usr/share/info --with-bugurl= > http://bugzilla.redhat.com/bugzilla --enable-bootstrap --enable-shared > --enable-threads=posix --enable-checking=release --with-system-zlib > --enable-__cxa_atexit --disable-libunwind-exceptions > --enable-gnu-unique-object > --enable-languages=c,c++,objc,obj-c++,java,fortran,ada > --enable-java-awt=gtk --disable-dssi > --with-java-home=/usr/lib/jvm/java-1.5.0-gcj-1.5.0.0/jre > --enable-libgcj-multifile --enable-java-maintainer-mode > --with-ecj-jar=/usr/share/java/eclipse-ecj.jar --disable-libjava-multilib > --with-ppl --with-cloog --with-tune=generic --with-arch_32=i686 > --build=x86_64-redhat-linux > Thread model: posix > gcc version 4.4.6 20110731 (Red Hat 4.4.6-3) (GCC) > > > > make.inc Description: Binary data ___ 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
[QE-users] pw.x Error for QE6.4
Hi everyone, I tried to install QE 6.4 and got an error message while running pw.x with mpiifort as given below. Kindly help me to resolve the issue. thanks venkatesh === mpiifort -static-intel -o pw.x \ pwscf.o libpw.a ../../Modules/libqemod.a ../../KS_Solvers/libks_solvers.a ../../FFTXlib/libqefft.a ../../LAXlib/libqela.a ../../UtilXlib/libutil.a ../../dft-d3/libdftd3qe.a /home/proj/21/isuch/soft/QE/q-e-qe-6.4//clib/clib.a /home/proj/21/isuch/soft/QE/q-e-qe-6.4//iotk/src/libiotk.a -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -L/home/proj/21/isuch/soft/QE/q-e-qe-6.4//FoX/lib -lFoX_dom -lFoX_sax -lFoX_wxml -lFoX_common -lFoX_utils -lFoX_fsys -L/home/proj/21/isuch/soft/fftw/lib -lfftw3 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -L/opt/intel/impi/4.1.0.024/intel64/lib -L/home/proj/21/isuch/soft/libxc_install/lib/ -lxcf90 -lxc ../../Modules/libqemod.a(functionals.o): In function `slater': ../../Modules/libqemod.a(functionals.o): In function `slater': /home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:31: undefined reference to `xc_f90_func_init_' /home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:32: undefined reference to `xc_f90_lda_exc_vxc_' /home/proj/21/isuch/soft/QE/q-e-qe-6.4/Modules/functionals.f90:33: undefined reference to `xc_f90_func_end_' ../../Modules/libqemod.a(functionals.o): In function `pz': ___ 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
[QE-users] compilation errors @ QE 6.8 version
Dear QE users, Recently, I tried to install the QE 6.8 version. While doing "make pw", I have noticed an error as given below. I have given a search on the internet and found that it is related to the old version of gfortran used here. But this line is compiled using mpif90. Can someone help me to resolve this issue. thanks venkatesh = make[1]: Leaving directory `/home/proj/21/isuch/soft/QE/q-e-qe-6.8/FFTXlib' ( cd upflib ; make TLDEPS= all || exit 1 ) . . . . . mpif90 -O3 -g -I/opt/intel/composer_xe_2013.1.117/mkl/include/fftw -cpp -D__DFTI -D__MPI -D__SCALAPACK -D__LIBXC -D__FFTW -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//external/devxlib/src -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//include -I/home/proj/21/isuch/soft/QE/q-e-qe-6.8//FoX/finclude -I/opt/intel/composer_xe_2013.1.117/mkl/include -I/home/proj/21/isuch/soft/libxc_install/include -I/opt/intel/impi/ 4.1.0.024/intel64/include -I../UtilXlib -I../external/devxlib/src -c xmltools.f90 xmltools.f90:51.16: CHARACTER(LEN=:), ALLOCATABLE :: attrlist 1 Error: Syntax error in CHARACTER declaration at (1) xmltools.f90:181.31: j1 = index ( attrlist(j0:), '=' ) 1 Error: Syntax error in argument list at (1) xmltools.f90:182.29: . . . . . . . Error: Assumed-shape array 'zmat' at (1) cannot be an argument to the procedure 'c_loc' because it is not C interoperable Fatal Error: Error count reached limit of 25. make[1]: *** [xmltools.o] Error 1 make[1]: Leaving directory `/home/proj/21/isuch/soft/QE/q-e-qe-6.8/upflib' make: *** [libupf] Error 1 = In version of gfortran is given as [isuch@delta-cluster upflib]$ gfortran -v Using built-in specs. Target: x86_64-redhat-linux Configured with: ../configure --prefix=/usr --mandir=/usr/share/man --infodir=/usr/share/info --with-bugurl=http://bugzilla.redhat.com/bugzilla --enable-bootstrap --enable-shared --enable-threads=posix --enable-checking=release --with-system-zlib --enable-__cxa_atexit --disable-libunwind-exceptions --enable-gnu-unique-object --enable-languages=c,c++,objc,obj-c++,java,fortran,ada --enable-java-awt=gtk --disable-dssi --with-java-home=/usr/lib/jvm/java-1.5.0-gcj-1.5.0.0/jre --enable-libgcj-multifile --enable-java-maintainer-mode --with-ecj-jar=/usr/share/java/eclipse-ecj.jar --disable-libjava-multilib --with-ppl --with-cloog --with-tune=generic --with-arch_32=i686 --build=x86_64-redhat-linux Thread model: posix gcc version 4.4.6 20110731 (Red Hat 4.4.6-3) (GCC) ___ 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
