[Pw_forum] Magnetization and type of run

2015-09-28 Thread Jaret Qi 
Hello,Magnetization should be run on relax or vc-relax, because each case gives 
me different value.

Regards,
Jaret
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] vc-relax (not orthogonal operation)

2015-09-28 Thread Paolo Giannozzi 
On Mon, Sep 28, 2015 at 11:03 PM, Sohail Ahmad 
wrote:


>   cell_dofree = 'xy'
>

you cannot use this option: it breaks hexagonal symmetry.

Paolo

-- 
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] vc-relax (not orthogonal operation)

2015-09-28 Thread Bahadır salmankurt 
Dear Sohail Ahmad

using *nosym=.true*. in  can solve the problem. But I dont know it
is suitable or not.

Regards



2015-09-29 0:03 GMT+03:00 Sohail Ahmad :

> Dear QE users,
> I am using vc-relax first time to get the optimised structure of MoS2
> monolayer.
> I believe the symmetry is breaking in the second step due to relaxation in
> x and y direction it is changing the number of k-points.
>
> What is the solution ??? (Somebody suggested a bigger cell with
> orthorhombic cell)
> But HOW and WHY ???
>
> %%%
>  Error in routine checkallsym (2):
>  not orthogonal operation
>
>  
> %%
>
>  stopping ...
>
> ---
> input file as below
>
> 
>   calculation = 'vc-relax',
>   restart_mode = 'from_scratch',
>   etot_conv_thr = 1.0d-5,
>   forc_conv_thr = 1.0d-4,
>   tstress = '.true.',
>   tprnfor = '.true.,
>   prefix = 'MoSml',
>   pseudo_dir = '/home/sohail/Espresso/espresso-5.0.1/pseudo',
>   outdir = './OUT',
> /
> 
>   ibrav = 4, a = 3.16, b = 3.16, c = 15, cosac = 0.0, cosbc = 0.0, cosab =
> -0.5,
>   nat = 3, ntyp = 2,
>   ecutwfc = 70,
>   ecutrho = 300,
>   nbnd = 26,
>   occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
>   nspin = 2,
>   starting_magnetization(1) = 0.1d0,
> /
> 
>   mixing_beta = 0.7d0,
>   conv_thr = 1.0d-15,
>   electron_maxstep = 500,
> /
> 
>  ion_dynamics = 'bfgs',
> /
> 
>  cell_dynamics = 'bfgs',
>  press = 0.d0,
>  press_conv_thr = 1.2d0,
>  cell_dofree = 'xy',
>  /
> ATOMIC_SPECIES
> Mo  95.96  Mo.pw91-n-van.UPF
> S   32.06  S.pw91-van_ak.UPF
> ATOMIC_POSITIONS {Angstrom}
> Mo  -0.00016  1.824426860  3.07250
> S1.58016  0.912213416  1.47480
> S1.58016  0.912213416  4.67020
> K_POINTS {AUTOMATIC}
> 8 8 1 0 0 0
>
>
> Thanks
> Sohail Ahmad
> King Khalid University
> Abha, Saudi Arabia
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 

Bahadır SALMANKURT
Sakarya University, TURKEY
Ph.D. student of Physics
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] vc-relax (not orthogonal operation)

2015-09-28 Thread Sohail Ahmad 
Dear QE users,
I am using vc-relax first time to get the optimised structure of MoS2 monolayer.
I believe the symmetry is breaking in the second step due to relaxation in x 
and y direction it is changing the number of k-points. 

What is the solution ??? (Somebody suggested a bigger cell with orthorhombic 
cell)
But HOW and WHY ???

%%%
 Error in routine checkallsym (2):
 not orthogonal operation
 %%

 stopping ...
---
input file as below


  calculation = 'vc-relax',
  restart_mode = 'from_scratch',
  etot_conv_thr = 1.0d-5,
  forc_conv_thr = 1.0d-4,
  tstress = '.true.',
  tprnfor = '.true.,
  prefix = 'MoSml',
  pseudo_dir = '/home/sohail/Espresso/espresso-5.0.1/pseudo',
  outdir = './OUT',
/

  ibrav = 4, a = 3.16, b = 3.16, c = 15, cosac = 0.0, cosbc = 0.0, cosab = -0.5,
  nat = 3, ntyp = 2,
  ecutwfc = 70,
  ecutrho = 300,
  nbnd = 26,
  occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
  nspin = 2,
  starting_magnetization(1) = 0.1d0,
/

  mixing_beta = 0.7d0,
  conv_thr = 1.0d-15,
  electron_maxstep = 500,
/

 ion_dynamics = 'bfgs',
/

 cell_dynamics = 'bfgs',
 press = 0.d0,
 press_conv_thr = 1.2d0,
 cell_dofree = 'xy',
 /
ATOMIC_SPECIES
Mo  95.96  Mo.pw91-n-van.UPF
S   32.06  S.pw91-van_ak.UPF
ATOMIC_POSITIONS {Angstrom}
Mo  -0.00016  1.824426860  3.07250
S1.58016  0.912213416  1.47480
S1.58016  0.912213416  4.67020
K_POINTS {AUTOMATIC}
8 8 1 0 0 0


Thanks
Sohail Ahmad
King Khalid University
Abha, Saudi Arabia


___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] wrong representation error in PH

2015-09-28 Thread Samuel Poncé 
Dear PW community,

I have the following error

 Error in routine set_irr_sym_new (511):
 wrong representation

That I cannot get rid off while trying to do a phonon calculation.

My PH input
--

  recover  = .true.,
  prefix   = 'x',
  fildyn   = 'x.dyn',
  ldisp= .true.,
  epsil= .true.,
  trans= .true.,
  fildvscf = 'dvscf',
  niter_ph = 800,
  nq1=8,
  nq2=8,
  nq3=2,
  tr2_ph   =  1.0d-14,
  max_seconds = 86000,
 /

Prior to that I made a vc-relax (cell and ions) calculation with
tprnfor = .true.,
tstress = .true.,
forc_conv_thr   = 1d-5, ! Ry/Bohr
which converged (with the correct sym). I then used these lattice paramters
for the ph calculation (through a first scf run).

The q-point that crashes is the following one:
 Calculation of q =0.000  -0.5773503  -0.1312539

The q-points before that one are fine.

Things I've checked so far:

1) change the q-grid to 8x8x3. The problematic q-point is then
q =0.000   0.1443376   0.0875026
In that case the problem is not the same (no error) but the calculation
never converged
  iter # 361 total cpu time : 81102.7 secs   av.it.:  16.5
  thresh= 1.419E-03 alpha_mix =  0.700 |ddv_scf|^2 =  3.809E-04

  iter # 362 total cpu time : 81178.6 secs   av.it.:  13.8
  thresh= 1.952E-03 alpha_mix =  0.700 |ddv_scf|^2 =  9.521E-05



2) I've increased ecutwfc from 90 to 120 in the scf run
same error

3) I've increase kgrid from 10x10x3 to 16x16x4
same error

4) I went into /PHonon/PH/set_irr_sym.f90
And changed
  if (jpert.ne.ipert .and. abs(wrk)> 1.d-6 ) &
 call errore('set_irr_sym_new','wrong
representation',100*irr+10*jpert+ipert)
  if (jpert.eq.ipert .and. abs(wrk-1.d0)> 1.d-6 ) &
 call errore('set_irr_sym_new','wrong
representation',100*irr+10*jpert+ipert)
into
  if (jpert.ne.ipert .and. abs(wrk)> 1.d-3 ) &
 call errore('set_irr_sym_new','wrong
representation',100*irr+10*jpert+ipert)
  if (jpert.eq.ipert .and. abs(wrk-1.d0)> 1.d-3 ) &
 call errore('set_irr_sym_new','wrong
representation',100*irr+10*jpert+ipert)
Same error


What else can I test?

PS: I'm using the latest trunk of QE.

Cheers,

Samuel Ponce
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Version 5.2.1 for the PP program

2015-09-28 Thread Holzwarth, Natalie 
Dear Filippo,
  Thanks for your helpful comments. We have openmpi version
1.6-intel and the compiler version is intel-2012-lp64.  Please let me
know if more details are needed. I did edit the partialdos.f90 file to
remove the advance="NO". So far,  we have found the 5.2.1 version to
perform well otherwise.Thanks, Natalie


N. A. W. Holzwarth   email:
nata...@wfu.edu
Department of Physics  web:
http://www.wfu.edu/~natalie
Wake Forest University phone:
1-336-758-5510
Winston-Salem, NC 27109 USA office: Rm. 300 Olin
Physical Lab

On Mon, Sep 28, 2015 at 2:54 AM, Filippo Spiga 
wrote:

> Dear Natalie,
>
> which version of intel compiler? We need to track these information to fix
> backward compatibility and increase our testing coverage. Anyway, if needed
> I can generate a patch to revert only these specific issue within the next
> 24h.
>
> --
> Mr. Filippo SPIGA, M.Sc.
> Quantum ESPRESSO Foundation
> http://fspiga.github.io ~ skype: filippo.spiga
>
> *
> Disclaimer: "Please note this message and any attachments are CONFIDENTIAL
> and may be privileged or otherwise protected from disclosure. The contents
> are not to be disclosed to anyone other than the addressee. Unauthorized
> recipients are requested to preserve this confidentiality and to advise the
> sender immediately of any error in transmission."
>
> > On Sep 27, 2015, at 11:55 PM, Holzwarth, Natalie 
> wrote:
> >
> > In testing the new 5.2.1 version of the program, I noticed that one
> change from 5.1 was in the partial density of states output from
> partialdos.f90 for the title line.
> >
> > For example, in version 5.1, the title line for the pdos output used
> > WRITE(4,'(" pdos(E)   ",$)')
> >
> > while in version 5.2.1 the same pdos output is changed to
> > WRITE(4,'(" pdos(E)   "), advance="NO"')
> >
> > For our intel compiler, the 5.1 version keeps the title line on a single
> line, while the 5.2.1 version puts each piece of the title line on a
> different line.   I guess it is not processing the  advance="NO"
> statement.Since this title line is making the postprocessing difficult,
> I am tempted to put those write statements back to the 5.1 version, or
> perhaps there is a better solution.Thanks in advance for your advice on
> this.   Natalie
> >
> > N. A. W. Holzwarth   email:
> nata...@wfu.edu
> > Department of Physics  web:
> http://www.wfu.edu/~natalie
> > Wake Forest University phone:
> 1-336-758-5510
> > Winston-Salem, NC 27109 USA office: Rm. 300 Olin
> Physical Lab
> > ___
> > Pw_forum mailing list
> > Pw_forum@pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Installing problem (MPI error) with QE5.2.0

2015-09-28 Thread Paolo Giannozzi 
On Mon, Sep 28, 2015 at 9:24 AM, 张满红  wrote:
>
>  [mhzhang@localhost tests]$ ./check-pw.x.j
> Checking atom-lsda...application called MPI_Abort(MPI_COMM_WORLD, 1) -
> process 0
> FAILED with error condition!
> Input: atom-lsda.in, Output: atom-lsda.out, Reference: atom-lsda.ref
> Aborting
> [mhzhang@localhost tests]$
>
look inside "atom-lsda.out" if there are more explanatory error messages

Paolo

>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
>
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Paolo Giannozzi, Dept. Chemistry,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum

Re: [Pw_forum] Installing problem (MPI error) with QE5.2.0

2015-09-28 Thread Manuel Pérez Jigato 
sorry, that was a mistake
please ignore the email below
Manuel
Dr Manuel Pérez Jigato, Chargé de Recherche
Luxembourg Institute of Science and Technology (LIST)
Materials Research and Technology (MRT)
41 rue du Brill
L-4422 BELVAUX
Grand-Duché de Luxembourg
Tel (+352) 47 02 61 - 584
Fax (+352) 47 02 64
e-mail  manuel.pe...@list.lu




From:   Manuel Pérez Jigato 
To: PWSCF Forum ,
Date:   28/09/2015 10:19
Subject:Re: [Pw_forum] Installing problem (MPI error) with QE5.2.0
Sent by:pw_forum-boun...@pwscf.org



Mr Hym

please pick up a time for wednesday 30 september
At the moment I am available the whole day, but it would be best
to know in advance the time, just to avoid not being able to attend
due to last minute meetings at my work (unavoidable)

Dr Manuel Pérez Jigato, Chargé de Recherche
Luxembourg Institute of Science and Technology (LIST)
Materials Research and Technology (MRT)
41 rue du Brill
L-4422 BELVAUX
Grand-Duché de Luxembourg
Tel (+352) 47 02 61 - 584
Fax (+352) 47 02 64
e-mail  manuel.pe...@list.lu


Inactive hide details for 张满红 ---28/09/2015 09:27:38---Dear all,I am
new here  and a bignner to use QE. I just instal张满红 ---28/09/2015
09:27:38---Dear all,I am new here  and a bignner to use QE. I just
installed QE5.2.0 in my computers.

From: 张满红 
To: pw_forum@pwscf.org,
Date: 28/09/2015 09:27
Subject: Re: [Pw_forum] Installing problem (MPI error) with QE5.2.0
Sent by: pw_forum-boun...@pwscf.org



Dear all,


   I am new here  and a bignner to use QE. I just installed QE5.2.0 in my
computers.


My linux OS is RHLnix 6.5.  I use Intel composer xe 2015: icc, ifort, MKL
and MPI.





1) The following is the output from RHLinux 6.5  for ./configure CC=icc
FC=ifort MPIF90=mpiifort:


 configure output:


checking build system type... x86_64-unknown-linux-gnu
detected architecture... x86_64
checking for Fortran compiler default output file name... a.out
checking whether the Fortran compiler works... yes
checking whether we are cross compiling... yes
checking for suffix of executables...
checking for suffix of object files... o
checking whether we are using the GNU Fortran compiler... no
checking whether ifort accepts -g... yes
checking for Fortran flag to compile .f90 files... none
checking for mpiifort... mpiifort
checking whether we are using the GNU Fortran compiler... no
checking whether mpiifort accepts -g... yes
checking version of mpiifort... ifort 15.0.1.133
setting F90... ifort
setting MPIF90... mpiifort
checking whether we are using the GNU C compiler... yes
checking whether icc accepts -g... yes
checking for icc option to accept ISO C89... none needed
setting CC... icc
checking how to run the C preproce ssor... icc -E
checking for grep that handles long lines and -e... /bin/grep
checking for egrep... /bin/grep -E
checking for ANSI C header files... yes
checking for sys/types.h... yes
checking for sys/stat.h... yes
checking for stdlib.h... yes
checking for string.h... yes
checking for memory.h... yes
checking for strings.h... yes
checking for inttypes.h... yes
checking for stdint.h... yes
checking for unistd.h... yes
checking size of int *... 8
checking malloc.h usability... yes
checking malloc.h presence... yes
checking for malloc.h... yes
checking for struct mallinfo.arena... yes
checking for ifort... ifort
checking whether we are using the GNU Fortran 77 compiler... no
checking whether ifort accepts -g... yes
setting F77... ifort
using F90... ifort
setting FFLAGS... -O2 -assume byterecl -g -traceback
setting F90FLAGS... $(FFLAGS) -nomodule
setting FFLAGS_NOOPT... -O0 -assume byterecl -g -traceback< BR>setting
FFLAGS_NOMAIN... -nofor_main
setting CFLAGS...! -O3
setting CPP... cpp
setting CPPFLAGS... -P -C -traditional
setting LD... mpiifort
setting LDFLAGS...
setting AR... ar
setting ARFLAGS... ruv
checking whether make sets $(MAKE)... yes
checking whether Fortran files must be preprocessed... no
checking how to get verbose linking output from ifort... -v
checking for Fortran 77 libraries of ifort...
-L/opt/intel/composer_xe_2015.1.133/compiler/lib/intel64
-L/opt/intel/composer_xe_2015.1.133/mkl/lib/intel64
-L/opt/intel/composer_xe_2015.1.133/ipp/../compiler/lib/intel64
-L/opt/intel/composer_xe_2015.1.133/ipp/lib/intel64
-L/opt/intel/composer_xe_2015.1.133/tbb/lib/intel64/gcc4.4
-L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/
-L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../../lib64
-L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../../lib64/ -L/lib/../lib64
-L/lib/../lib64/ -L/usr/lib/../lib64 -L/usr/lib/../lib64/
-L/opt/intel/composer_xe_2015.1.133/compiler/lib/intel64/
-L/opt/intel/composer_xe_2015.1.13 3/mkl/lib/intel64/
-L/opt/intel/composer_xe_2015.1.133/ipp/../compiler/lib/intel64/
-L/opt/intel/composer_xe_2015.1.133/ipp/lib/intel64/
-L/opt/intel/composer_xe_2015.1.133/tbb/lib/intel64/gcc4.4/
-L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../ -L/lib64 -L/lib/
-L/usr/lib64 -L/usr/lib -lifport

Re: [Pw_forum] Installing problem (MPI error) with QE5.2.0

2015-09-28 Thread Manuel Pérez Jigato 
Mr Hym

please pick up a time for wednesday 30 september
At the moment I am available the whole day, but it would be best
to know in advance the time, just to avoid not being able to attend
due to last minute meetings at my work (unavoidable)

Dr Manuel Pérez Jigato, Chargé de Recherche
Luxembourg Institute of Science and Technology (LIST)
Materials Research and Technology (MRT)
41 rue du Brill
L-4422 BELVAUX
Grand-Duché de Luxembourg
Tel (+352) 47 02 61 - 584
Fax (+352) 47 02 64
e-mail  manuel.pe...@list.lu




From:   张满红 
To: pw_forum@pwscf.org,
Date:   28/09/2015 09:27
Subject:Re: [Pw_forum] Installing problem (MPI error) with QE5.2.0
Sent by:pw_forum-boun...@pwscf.org



Dear all,


   I am new here  and a bignner to use QE. I just installed QE5.2.0 in my
computers.


My linux OS is RHLnix 6.5.  I use Intel composer xe 2015: icc, ifort, MKL
and MPI.





1) The following is the output from RHLinux 6.5  for ./configure CC=icc
FC=ifort MPIF90=mpiifort:


 configure output:


checking build system type... x86_64-unknown-linux-gnu
detected architecture... x86_64
checking for Fortran compiler default output file name... a.out
checking whether the Fortran compiler works... yes
checking whether we are cross compiling... yes
checking for suffix of executables...
checking for suffix of object files... o
checking whether we are using the GNU Fortran compiler... no
checking whether ifort accepts -g... yes
checking for Fortran flag to compile .f90 files... none
checking for mpiifort... mpiifort
checking whether we are using the GNU Fortran compiler... no
checking whether mpiifort accepts -g... yes
checking version of mpiifort... ifort 15.0.1.133
setting F90... ifort
setting MPIF90... mpiifort
checking whether we are using the GNU C compiler... yes
checking whether icc accepts -g... yes
checking for icc option to accept ISO C89... none needed
setting CC... icc
checking how to run the C preproce ssor... icc -E
checking for grep that handles long lines and -e... /bin/grep
checking for egrep... /bin/grep -E
checking for ANSI C header files... yes
checking for sys/types.h... yes
checking for sys/stat.h... yes
checking for stdlib.h... yes
checking for string.h... yes
checking for memory.h... yes
checking for strings.h... yes
checking for inttypes.h... yes
checking for stdint.h... yes
checking for unistd.h... yes
checking size of int *... 8
checking malloc.h usability... yes
checking malloc.h presence... yes
checking for malloc.h... yes
checking for struct mallinfo.arena... yes
checking for ifort... ifort
checking whether we are using the GNU Fortran 77 compiler... no
checking whether ifort accepts -g... yes
setting F77... ifort
using F90... ifort
setting FFLAGS... -O2 -assume byterecl -g -traceback
setting F90FLAGS... $(FFLAGS) -nomodule
setting FFLAGS_NOOPT... -O0 -assume byterecl -g -traceback< BR>setting
FFLAGS_NOMAIN... -nofor_main
setting CFLAGS...! -O3
setting CPP... cpp
setting CPPFLAGS... -P -C -traditional
setting LD... mpiifort
setting LDFLAGS...
setting AR... ar
setting ARFLAGS... ruv
checking whether make sets $(MAKE)... yes
checking whether Fortran files must be preprocessed... no
checking how to get verbose linking output from ifort... -v
checking for Fortran 77 libraries of ifort...
-L/opt/intel/composer_xe_2015.1.133/compiler/lib/intel64
-L/opt/intel/composer_xe_2015.1.133/mkl/lib/intel64
-L/opt/intel/composer_xe_2015.1.133/ipp/../compiler/lib/intel64
-L/opt/intel/composer_xe_2015.1.133/ipp/lib/intel64
-L/opt/intel/composer_xe_2015.1.133/tbb/lib/intel64/gcc4.4
-L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/
-L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../../lib64
-L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../../lib64/ -L/lib/../lib64
-L/lib/../lib64/ -L/usr/lib/../lib64 -L/usr/lib/../lib64/
-L/opt/intel/composer_xe_2015.1.133/compiler/lib/intel64/
-L/opt/intel/composer_xe_2015.1.13 3/mkl/lib/intel64/
-L/opt/intel/composer_xe_2015.1.133/ipp/../compiler/lib/intel64/
-L/opt/intel/composer_xe_2015.1.133/ipp/lib/intel64/
-L/opt/intel/composer_xe_2015.1.133/tbb/lib/intel64/gcc4.4/
-L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../ -L/lib64 -L/lib/
-L/usr/lib64 -L/usr/lib -lifport -lifcore -limf -lsvml -lm -lipgo -lirc
-lpthread -lirc_s -ldl
checking for dummy main to link with Fortran 77 libraries... none
checking for Fortran 77 name-mangling scheme... lower case, underscore, no
extra underscore
checking for library containing dgemm... -lmkl_intel_lp64
checking for library containing dspev... none required
setting BLAS_LIBS... -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
setting LAPACK_LIBS...
checking for library containing dfftw_execute_dft... no
in /usr/local/lib: checking for library containing dfftw_execute_dft... no
in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for
library containing dfftw_execute_dft... no
in /opt/intel/composer_xe_2015.1.133/mkl/lib/intel64:! checkin g for
library containing dfftw_execute_dft... no
in

Re: [Pw_forum] Installing problem (MPI error) with QE5.2.0

2015-09-28 Thread 庞瑞(PANG Rui) 
Dear Zhang

Maybe there is nothing wrong, you chose a MPI version, but your aministrator 
may not allow you to directly run it in the front-end.  Just try to submit a 
parallel job and see if it end normally.

Sincerely

PangRui
 
 




--


庞瑞(PANG Rui)



South University of Science and Technology of China/Department of Physics

No.1088,Xueyuan Road, Shenzhen,Guangdong







 
 
 
-- Original --
From:  "张满红";
Date:  Mon, Sep 28, 2015 03:24 PM
To:  "pw_forum"; 

Subject:  Re: [Pw_forum] Installing problem (MPI error) with QE5.2.0

 

Dear all,
 
   I am new here  and a bignner to use QE. I just installed QE5.2.0 in my 
computers.
 
My linux OS is RHLnix 6.5.  I use Intel composer xe 2015: icc, ifort, MKL and 
MPI.
 
 
 
1) The following is the output from RHLinux 6.5  for ./configure CC=icc 
FC=ifort MPIF90=mpiifort: 
 
 configure output:
 
checking build system type... x86_64-unknown-linux-gnu
detected architecture... x86_64
checking for Fortran compiler default output file name... a.out
checking whether the Fortran compiler works... yes
checking whether we are cross compiling... yes
checking for suffix of executables... 
checking for suffix of object files... o
checking whether we are using the GNU Fortran compiler... no
checking whether ifort accepts -g... yes
checking for Fortran flag to compile .f90 files... none
checking for mpiifort... mpiifort
checking whether we are using the GNU Fortran compiler... no
checking whether mpiifort accepts -g... yes
checking version of mpiifort... ifort 15.0.1.133
setting F90... ifort
setting MPIF90... mpiifort
checking whether we are using the GNU C compiler... yes
checking whether icc accepts -g... yes
checking for icc option to accept ISO C89... none needed
setting CC... icc
checking how to run the C preproce  ssor... icc -E
checking for grep that handles long lines and -e... /bin/grep
checking for egrep... /bin/grep -E
checking for ANSI C header files... yes
checking for sys/types.h... yes
checking for sys/stat.h... yes
checking for stdlib.h... yes
checking for string.h... yes
checking for memory.h... yes
checking for strings.h... yes
checking for inttypes.h... yes
checking for stdint.h... yes
checking for unistd.h... yes
checking size of int *... 8
checking malloc.h usability... yes
checking malloc.h presence... yes
checking for malloc.h... yes
checking for struct mallinfo.arena... yes
checking for ifort... ifort
checking whether we are using the GNU Fortran 77 compiler... no
checking whether ifort accepts -g... yes
setting F77... ifort
using F90... ifort
setting FFLAGS... -O2 -assume byterecl -g -traceback
setting F90FLAGS... $(FFLAGS) -nomodule
setting FFLAGS_NOOPT... -O0 -assume byterecl -g -traceback<  BR>setting 
FFLAGS_NOMAIN... -nofor_main
setting CFLAGS...!   -O3
 setting CPP... cpp
setting CPPFLAGS... -P -C -traditional
setting LD... mpiifort
setting LDFLAGS...
setting AR... ar
setting ARFLAGS... ruv
checking whether make sets $(MAKE)... yes
checking whether Fortran files must be preprocessed... no
checking how to get verbose linking output from ifort... -v
checking for Fortran 77 libraries of ifort...  
-L/opt/intel/composer_xe_2015.1.133/compiler/lib/intel64 
-L/opt/intel/composer_xe_2015.1.133/mkl/lib/intel64 
-L/opt/intel/composer_xe_2015.1.133/ipp/../compiler/lib/intel64 
-L/opt/intel/composer_xe_2015.1.133/ipp/lib/intel64 
-L/opt/intel/composer_xe_2015.1.133/tbb/lib/intel64/gcc4.4 
-L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/ 
-L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../../lib64 
-L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../../lib64/ -L/lib/../lib64 
-L/lib/../lib64/ -L/usr/lib/../lib64 -L/usr/lib/../lib64/ 
-L/opt/intel/composer_xe_2015.1.133/compiler/lib/intel64/ 
-L/opt/intel/composer_xe_2015.1.13  3/mkl/lib/intel64/ 
-L/opt/intel/composer_xe_2015.1.133/ipp/../compiler/lib/intel64/ 
-L/opt/intel/composer_xe_2015.1.133/ipp/lib/intel64/ 
-L/opt/intel/composer_xe_2015.1.133/tbb/lib/intel64/gcc4.4/ 
-L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../ -L/lib64 -L/lib/ 
-L/usr/lib64 -L/usr/lib -lifport -lifcore -limf -lsvml -lm -lipgo -lirc 
-lpthread -lirc_s -ldl
checking for dummy main to link with Fortran 77 libraries... none
checking for Fortran 77 name-mangling scheme... lower case, underscore, no 
extra underscore
checking for library containing dgemm... -lmkl_intel_lp64
checking for library containing dspev... none required
setting BLAS_LIBS... -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
setting LAPACK_LIBS...
checking for library containing dfftw_execute_dft... no
in /usr/local/lib: checking for library containing dfftw_execute_dft... no
in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library 
containing dfftw_execute_dft...   no
in /opt/intel/composer_xe_2015.1.133/mkl/lib/intel64:!   checkin g for library 
containing dfftw_execute_dft... no
in /opt/intel/impi/5.0.2.044/intel64/lib: checking for library containing

Re: [Pw_forum] Installing problem (MPI error) with QE5.2.0

2015-09-28 Thread 张满红 
Dear all,

   I am new here  and a bignner to use QE. I just installed QE5.2.0 in my 
computers.

My linux OS is RHLnix 6.5.  I use Intel composer xe 2015: icc, ifort, MKL and 
MPI.

 

1) The following is the output from RHLinux 6.5  for ./configure CC=icc 
FC=ifort MPIF90=mpiifort:

 configure output:

checking build system type... x86_64-unknown-linux-gnu
detected architecture... x86_64
checking for Fortran compiler default output file name... a.out
checking whether the Fortran compiler works... yes
checking whether we are cross compiling... yes
checking for suffix of executables...
checking for suffix of object files... o
checking whether we are using the GNU Fortran compiler... no
checking whether ifort accepts -g... yes
checking for Fortran flag to compile .f90 files... none
checking for mpiifort... mpiifort
checking whether we are using the GNU Fortran compiler... no
checking whether mpiifort accepts -g... yes
checking version of mpiifort... ifort 15.0.1.133
setting F90... ifort
setting MPIF90... mpiifort
checking whether we are using the GNU C compiler... yes
checking whether icc accepts -g... yes
checking for icc option to accept ISO C89... none needed
setting CC... icc
checking how to run the C preprocessor... icc -E
checking for grep that handles long lines and -e... /bin/grep
checking for egrep... /bin/grep -E
checking for ANSI C header files... yes
checking for sys/types.h... yes
checking for sys/stat.h... yes
checking for stdlib.h... yes
checking for string.h... yes
checking for memory.h... yes
checking for strings.h... yes
checking for inttypes.h... yes
checking for stdint.h... yes
checking for unistd.h... yes
checking size of int *... 8
checking malloc.h usability... yes
checking malloc.h presence... yes
checking for malloc.h... yes
checking for struct mallinfo.arena... yes
checking for ifort... ifort
checking whether we are using the GNU Fortran 77 compiler... no
checking whether ifort accepts -g... yes
setting F77... ifort
using F90... ifort
setting FFLAGS... -O2 -assume byterecl -g -traceback
setting F90FLAGS... $(FFLAGS) -nomodule
setting FFLAGS_NOOPT... -O0 -assume byterecl -g -traceback
setting FFLAGS_NOMAIN... -nofor_main
setting CFLAGS... -O3
setting CPP... cpp
setting CPPFLAGS... -P -C -traditional
setting LD... mpiifort
setting LDFLAGS...
setting AR... ar
setting ARFLAGS... ruv
checking whether make sets $(MAKE)... yes
checking whether Fortran files must be preprocessed... no
checking how to get verbose linking output from ifort... -v
checking for Fortran 77 libraries of ifort...  
-L/opt/intel/composer_xe_2015.1.133/compiler/lib/intel64 
-L/opt/intel/composer_xe_2015.1.133/mkl/lib/intel64 
-L/opt/intel/composer_xe_2015.1.133/ipp/../compiler/lib/intel64 
-L/opt/intel/composer_xe_2015.1.133/ipp/lib/intel64 
-L/opt/intel/composer_xe_2015.1.133/tbb/lib/intel64/gcc4.4 
-L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/ 
-L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../../lib64 
-L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../../lib64/ -L/lib/../lib64 
-L/lib/../lib64/ -L/usr/lib/../lib64 -L/usr/lib/../lib64/ 
-L/opt/intel/composer_xe_2015.1.133/compiler/lib/intel64/ 
-L/opt/intel/composer_xe_2015.1.133/mkl/lib/intel64/ 
-L/opt/intel/composer_xe_2015.1.133/ipp/../compiler/lib/intel64/ 
-L/opt/intel/composer_xe_2015.1.133/ipp/lib/intel64/ 
-L/opt/intel/composer_xe_2015.1.133/tbb/lib/intel64/gcc4.4/ 
-L/usr/lib/gcc/x86_64-redhat-linux/4.4.7/../../../ -L/lib64 -L/lib/ 
-L/usr/lib64 -L/usr/lib -lifport -lifcore -limf -lsvml -lm -lipgo -
 lirc -lpthread -lirc_s -ldl
checking for dummy main to link with Fortran 77 libraries... none
checking for Fortran 77 name-mangling scheme... lower case, underscore, no 
extra underscore
checking for library containing dgemm... -lmkl_intel_lp64
checking for library containing dspev... none required
setting BLAS_LIBS... -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
setting LAPACK_LIBS...
checking for library containing dfftw_execute_dft... no
in /usr/local/lib: checking for library containing dfftw_execute_dft... no
in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library 
containing dfftw_execute_dft... no
in /opt/intel/composer_xe_2015.1.133/mkl/lib/intel64: checking for library 
containing dfftw_execute_dft... no
in /opt/intel/impi/5.0.2.044/intel64/lib: checking for library containing 
dfftw_execute_dft... no
in /opt/intel/impi/5.0.2.044/intel64/lib: checking for library containing 
dfftw_execute_dft... no
in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for library 
containing dfftw_execute_dft... no
in /opt/intel/composer_xe_2015.1.133/mpirt/lib/intel64: checking for library 
containing dfftw_execute_dft... no
in /opt/intel/composer_xe_2015.1.133/ipp/../compiler/lib/intel64: checking for 
library containing dfftw_execute_dft... no
in /opt/intel/composer_xe_2015.1.133/ipp/lib/intel64: checking for library 
containing dfftw_execute_dft... no
in /opt/intel/composer_xe_2015.1.133/compiler/lib/intel64: checking for

Re: [Pw_forum] Version 5.2.1 for the PP program

2015-09-28 Thread Filippo Spiga 
Dear Natalie,

which version of intel compiler? We need to track these information to fix 
backward compatibility and increase our testing coverage. Anyway, if needed I 
can generate a patch to revert only these specific issue within the next 24h.

--
Mr. Filippo SPIGA, M.Sc.
Quantum ESPRESSO Foundation
http://fspiga.github.io ~ skype: filippo.spiga

*
Disclaimer: "Please note this message and any attachments are CONFIDENTIAL and 
may be privileged or otherwise protected from disclosure. The contents are not 
to be disclosed to anyone other than the addressee. Unauthorized recipients are 
requested to preserve this confidentiality and to advise the sender immediately 
of any error in transmission."

> On Sep 27, 2015, at 11:55 PM, Holzwarth, Natalie  wrote:
> 
> In testing the new 5.2.1 version of the program, I noticed that one change 
> from 5.1 was in the partial density of states output from partialdos.f90 for 
> the title line.
> 
> For example, in version 5.1, the title line for the pdos output used
> WRITE(4,'(" pdos(E)   ",$)')
> 
> while in version 5.2.1 the same pdos output is changed to
> WRITE(4,'(" pdos(E)   "), advance="NO"')
> 
> For our intel compiler, the 5.1 version keeps the title line on a single 
> line, while the 5.2.1 version puts each piece of the title line on a 
> different line.   I guess it is not processing the  advance="NO" statement.   
>  Since this title line is making the postprocessing difficult, I am tempted 
> to put those write statements back to the 5.1 version, or perhaps there is a 
> better solution.Thanks in advance for your advice on this.   Natalie
> 
> N. A. W. Holzwarth   email: 
> nata...@wfu.edu
> Department of Physics  web: 
> http://www.wfu.edu/~natalie
> Wake Forest University phone: 1-336-758-5510 
> Winston-Salem, NC 27109 USA office: Rm. 300 Olin Physical 
> Lab
> ___
> Pw_forum mailing list
> Pw_forum@pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum


___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum