Re: [Wien] Segmentation fault in Supercell Calculation

2015-09-09 Thread Aftab Khan
kindly tell how i would get master in wien 2kif you have any simple way to tell 


 On Wednesday, July 29, 2015 2:00 AM, Laurence Marks 
<l-ma...@northwestern.edu> wrote:
   

 You have the wrong blacs for openmpi, please use the Intel link advisor I sent 
to work out what you need. It looks like you may need static linking with 
openmpi. 
I am certain that you misread the email about "-C -g", it will only diagnose 
problems and will in general create problems (and make the programs run 25-50% 
slower).
On Tue, Jul 28, 2015 at 3:41 PM, Lan, Wangwei <wl...@my.fsu.edu> wrote:

Dear professor:
I use Open MPI, version 1.4.5.
I added  "-C -g" because some people in the mail-list said it probably will 
solve the problem. Thanks for your advice, I will recompile the package soon. 
SincerelyWangwei
From: wien-boun...@zeus.theochem.tuwien.ac.at 
<wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks 
<l-ma...@northwestern.edu>
Sent: Tuesday, July 28, 2015 15:36
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Segmentation fault in Supercell Calculation N.B., unless 
you are a code developer "-C -g" are a terrible idea. Remove them, they may 
easily lead to the code crashing. Replace them by just "-O1"
On Tue, Jul 28, 2015 at 3:28 PM, Lan, Wangwei <wl...@my.fsu.edu> wrote:

Dear Professor:

When I type "mpif90 --version", it give me " ifort (IFORT) 12.1.3 20120212". 
So, I thought it should work.
My Libraries linking are listed below:Parallel excution:         FFTW_LIB + 
FFTW_OPT    : -lfftw3_mpi -lfftw3 -L/opt/fftw3.3.3/lib  +  -DFFTW3 
-I/opt/fftw3.3.3/include (already set)     RP  RP_LIB(SCALAPACK+PBLAS): 
-lmkl_scalapack_lp64 -lmkl_blacs_lp64 $(R_LIBS)      FP  
FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback -assume buffered_io     Compiler Option
 O   Compiler options:        -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback -assume buffered_io -C -g F   FFTW options:            -DFFTW3 
-I/opt/fftw3.3.3/include L   Linker Flags:            $(FOPT) 
-L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread P   Preprocessor flags       
'-DParallel' R   R_LIB (LAPACK+BLAS):     -lmkl_lapack95_lp64 -lmkl_intel_lp64 
-lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lmkl_solver_lp64 FL  
FFTW_LIBS:               -lfftw3_mpi -lfftw3 -L/opt/fftw3.3.3/lib


SincerelyWangwei 
From:wien-boun...@zeus.theochem.tuwien.ac.at 
<wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks 
<l-ma...@northwestern.edu>
Sent: Tuesday, July 28, 2015 14:59
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Segmentation fault in Supercell Calculation Your options 
are probably wrong:
a) mpif90 is normally gfortran, the Intel version is mpiifortb) It is easy to 
use the wrong linking with the Intel mkl libraries. Please provide the 
information I requested.

On Tue, Jul 28, 2015 at 2:55 PM, Lan, Wangwei <wl...@my.fsu.edu> wrote:

Dear Professor:
Yes, "x lapw0" works without mpi.

My mpi compile : mpif90I use Open MPI, version 1.4.5the parallel compilation 
options are 
-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io

I use Intel MKL libraries, that part should be fine. 

Thanks very much for your help.
Sincerely Wangwei LanFrom:wien-boun...@zeus.theochem.tuwien.ac.at 
<wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks 
<l-ma...@northwestern.edu>
Sent: Tuesday, July 28, 2015 14:30
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Segmentation fault in Supercell Calculation Does a simple 
"x lapw0" work, i.e. without mpi, for this specific case?
If it does then there is probably an error in how you have linked/compiled the 
mpi versions. Please provide:
a) The mpi compiler you used.b) Which type of mpi you are using (openmpi, 
mvapich, intel mpi etc)c) The parallel compilation options.
N.B., a useful resource is 
https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor
N.N.B., ulimit -s is not needed, this is (now) done in the software.
On Tue, Jul 28, 2015 at 2:22 PM, Lan, Wangwei <wl...@my.fsu.edu> wrote:

Dear Professor Marks:
I've check everything you have mentioned, they are all fine, nevertheless it 
still don't work. I think the input files are ok since I have no problem 
running in non-parallel mode. I tried to make the supercell smaller (2x1x1), 
then it works. However, I don't know why that happens.  By the way, I have 
"ulimit -s unlimited " in my .bashrc file. I'v also adjusted the RKMAX and RMT 
before. 
SincerelyWangwei Lan


From:wien-boun...@zeus.theochem.tuwien.ac.at 
<wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks 
<l-ma...@northwestern.edu>
Sent: Tuesday, July 28, 2015 13:09
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Segmentation fault in Supercell Calculati

Re: [Wien] Segmentation fault in Supercell Calculation

2015-07-28 Thread Laurence Marks
You have what is called a Segmentation Violation which was detected by 4
of the nodes and they called an error handler which stopped the mpi job on
all the CPU's.

This is normally because you have an error of some sort in your input
files, any of case.in0, case.clmsum (and clmup/dn if you are using spin
polarized).

1) Check that you do not have overlapping spheres and/or other mistakes.
2) Check your error files, e.g. cat *.error. Are any others (e.g.
dstart.error) not empty? Did you ignore an error during setup?
3) Check the lapw0 output in case.output0* -- maybe shows what is wrong.

There are many possible sources, you have to find the specific one.


On Tue, Jul 28, 2015 at 12:57 PM, Lan, Wangwei wl...@my.fsu.edu wrote:

  Dear WIEN2k user:


  I am using wien2k_14.2 on CentOS release 5.8. ifort version 12.1.3 with
 MKL.



  After generating a 2x2x1 supercell with 30 atoms, I tried to do the scf
 calculation. However, I got some errors. I'v attached it at the end of this
 email. My wien2k was installed correctly. It works well for other
 calculations. It also worked if I run non-parallel calculation for
 supercell. I'v searched the mail-list, but can't find any solutions. Could
 you give me a hint on how to solve the problem? Thank you very much.



  Sincerely

 Wangwei Lan



  On lapw0.error shows:



 'Unknown' - SIGSEGV



  On super.dayfile shows:


  Child id   0 SIGSEGV

  Child id   8 SIGSEGV

  Child id  18 SIGSEGV

  Child id  23 SIGSEGV

  Child id  17 SIGSEGV



  On Screen shows:

 w2k_dispatch_signal(): received: Segmentation fault

 w2k_dispatch_signal(): received: Segmentation fault

 w2k_dispatch_signal(): received: Segmentation fault

 w2k_dispatch_signal(): received: Segmentation fault

 w2k_dispatch_signal(): received: Segmentation fault

 w2k_dispatch_signal(): received: Segmentation fault

 w2k_dispatch_signal(): received: Segmentation fault

 --

 MPI_ABORT was invoked on rank 18 in communicator MPI_COMM_WORLD

 with errorcode 451782144.


  NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.

 You may or may not see output from other processes, depending on

 exactly when Open MPI kills them.

 --

 --

 mpirun has exited due to process rank 18 with PID 26388 on

 node corfu.magnet.fsu.edu exiting without calling finalize. This may

 have caused other processes in the application to be

 terminated by signals sent by mpirun (as reported here).

 --

 [corfu.magnet.fsu.edu:26369] 23 more processes have sent help message
 help-mpi-api.txt / mpi-abort

 [corfu.magnet.fsu.edu:26369] Set MCA parameter orte_base_help_aggregate
 to 0 to see all help / error messages


 stop error






-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
Research is to see what everybody else has seen, and to think what nobody
else has thought
Albert Szent-Gyorgi
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


Re: [Wien] Segmentation fault in Supercell Calculation

2015-07-28 Thread Lan, Wangwei
Dear Professor Marks:


I've check everything you have mentioned, they are all fine, nevertheless it 
still don't work. I think the input files are ok since I have no problem 
running in non-parallel mode.

I tried to make the supercell smaller (2x1x1), then it works. However, I don't 
know why that happens.

By the way, I have ulimit -s unlimited  in my .bashrc file. I'v also adjusted 
the RKMAX and RMT before.


Sincerely

Wangwei Lan




From: wien-boun...@zeus.theochem.tuwien.ac.at 
wien-boun...@zeus.theochem.tuwien.ac.at on behalf of Laurence Marks 
l-ma...@northwestern.edu
Sent: Tuesday, July 28, 2015 13:09
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Segmentation fault in Supercell Calculation

You have what is called a Segmentation Violation which was detected by 4 of 
the nodes and they called an error handler which stopped the mpi job on all the 
CPU's.

This is normally because you have an error of some sort in your input files, 
any of case.in0, case.clmsum (and clmup/dn if you are using spin polarized).

1) Check that you do not have overlapping spheres and/or other mistakes.
2) Check your error files, e.g. cat *.error. Are any others (e.g. 
dstart.error) not empty? Did you ignore an error during setup?
3) Check the lapw0 output in case.output0* -- maybe shows what is wrong.

There are many possible sources, you have to find the specific one.


On Tue, Jul 28, 2015 at 12:57 PM, Lan, Wangwei 
wl...@my.fsu.edumailto:wl...@my.fsu.edu wrote:

Dear WIEN2k user:


I am using wien2k_14.2 on CentOS release 5.8. ifort version 12.1.3 with MKL.



After generating a 2x2x1 supercell with 30 atoms, I tried to do the scf 
calculation. However, I got some errors. I'v attached it at the end of this 
email. My wien2k was installed correctly. It works well for other calculations. 
It also worked if I run non-parallel calculation for supercell. I'v searched 
the mail-list, but can't find any solutions. Could you give me a hint on how to 
solve the problem? Thank you very much.



Sincerely

Wangwei Lan



On lapw0.error shows:



'Unknown' - SIGSEGV



On super.dayfile shows:


Child id   0 SIGSEGV

 Child id   8 SIGSEGV

 Child id  18 SIGSEGV

 Child id  23 SIGSEGV

 Child id  17 SIGSEGV




On Screen shows:

w2k_dispatch_signal(): received: Segmentation fault

w2k_dispatch_signal(): received: Segmentation fault

w2k_dispatch_signal(): received: Segmentation fault

w2k_dispatch_signal(): received: Segmentation fault

w2k_dispatch_signal(): received: Segmentation fault

w2k_dispatch_signal(): received: Segmentation fault

w2k_dispatch_signal(): received: Segmentation fault

--

MPI_ABORT was invoked on rank 18 in communicator MPI_COMM_WORLD

with errorcode 451782144.


NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.

You may or may not see output from other processes, depending on

exactly when Open MPI kills them.

--

--

mpirun has exited due to process rank 18 with PID 26388 on

node corfu.magnet.fsu.eduhttp://corfu.magnet.fsu.edu exiting without calling 
finalize. This may

have caused other processes in the application to be

terminated by signals sent by mpirun (as reported here).

--

[corfu.magnet.fsu.edu:26369http://corfu.magnet.fsu.edu:26369] 23 more 
processes have sent help message help-mpi-api.txt / mpi-abort

[corfu.magnet.fsu.edu:26369http://corfu.magnet.fsu.edu:26369] Set MCA 
parameter orte_base_help_aggregate to 0 to see all help / error messages


   stop error





--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.eduhttp://www.numis.northwestern.edu
Corrosion in 4D: 
MURI4D.numis.northwestern.eduhttp://MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
Research is to see what everybody else has seen, and to think what nobody else 
has thought
Albert Szent-Gyorgi
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


Re: [Wien] Segmentation fault in Supercell Calculation

2015-07-28 Thread sikander Azam
Dear sir,
Mostly I also get the same problem, what I do, leave the struct . file and
again do the initialization and then it's run well.
Regards
On 28 Jul 2015 21:25, Lan, Wangwei wl...@my.fsu.edu wrote:

  Dear Professor Marks:


  I've check everything you have mentioned, they are all fine,
 nevertheless it still don't work. I think the input files are ok since I
 have no problem running in non-parallel mode.

 I tried to make the supercell smaller (2x1x1), then it works. However, I
 don't know why that happens.

 By the way, I have ulimit -s unlimited  in my .bashrc file. I'v also 
 adjusted
 the RKMAX and RMT before.


  Sincerely

 Wangwei Lan




  --
 *From:* wien-boun...@zeus.theochem.tuwien.ac.at 
 wien-boun...@zeus.theochem.tuwien.ac.at on behalf of Laurence Marks 
 l-ma...@northwestern.edu
 *Sent:* Tuesday, July 28, 2015 13:09
 *To:* A Mailing list for WIEN2k users
 *Subject:* Re: [Wien] Segmentation fault in Supercell Calculation

  You have what is called a Segmentation Violation which was detected by
 4 of the nodes and they called an error handler which stopped the mpi job
 on all the CPU's.

  This is normally because you have an error of some sort in your input
 files, any of case.in0, case.clmsum (and clmup/dn if you are using spin
 polarized).

  1) Check that you do not have overlapping spheres and/or other mistakes.
 2) Check your error files, e.g. cat *.error. Are any others (e.g.
 dstart.error) not empty? Did you ignore an error during setup?
 3) Check the lapw0 output in case.output0* -- maybe shows what is wrong.

  There are many possible sources, you have to find the specific one.


 On Tue, Jul 28, 2015 at 12:57 PM, Lan, Wangwei wl...@my.fsu.edu wrote:

  Dear WIEN2k user:


  I am using wien2k_14.2 on CentOS release 5.8. ifort version 12.1.3 with
 MKL.



  After generating a 2x2x1 supercell with 30 atoms, I tried to do the scf
 calculation. However, I got some errors. I'v attached it at the end of this
 email. My wien2k was installed correctly. It works well for other
 calculations. It also worked if I run non-parallel calculation for
 supercell. I'v searched the mail-list, but can't find any solutions. Could
 you give me a hint on how to solve the problem? Thank you very much.



  Sincerely

 Wangwei Lan



  On lapw0.error shows:



 'Unknown' - SIGSEGV



  On super.dayfile shows:


  Child id   0 SIGSEGV

  Child id   8 SIGSEGV

  Child id  18 SIGSEGV

  Child id  23 SIGSEGV

  Child id  17 SIGSEGV



  On Screen shows:

 w2k_dispatch_signal(): received: Segmentation fault

 w2k_dispatch_signal(): received: Segmentation fault

 w2k_dispatch_signal(): received: Segmentation fault

 w2k_dispatch_signal(): received: Segmentation fault

 w2k_dispatch_signal(): received: Segmentation fault

 w2k_dispatch_signal(): received: Segmentation fault

 w2k_dispatch_signal(): received: Segmentation fault

 --

 MPI_ABORT was invoked on rank 18 in communicator MPI_COMM_WORLD

 with errorcode 451782144.


  NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.

 You may or may not see output from other processes, depending on

 exactly when Open MPI kills them.

 --

 --

 mpirun has exited due to process rank 18 with PID 26388 on

 node corfu.magnet.fsu.edu exiting without calling finalize. This may

 have caused other processes in the application to be

 terminated by signals sent by mpirun (as reported here).

 --

 [corfu.magnet.fsu.edu:26369] 23 more processes have sent help message
 help-mpi-api.txt / mpi-abort

 [corfu.magnet.fsu.edu:26369] Set MCA parameter
 orte_base_help_aggregate to 0 to see all help / error messages


 stop error






  --
  Professor Laurence Marks
 Department of Materials Science and Engineering
 Northwestern University
 www.numis.northwestern.edu
 Corrosion in 4D: MURI4D.numis.northwestern.edu
 Co-Editor, Acta Cryst A
 Research is to see what everybody else has seen, and to think what nobody
 else has thought
 Albert Szent-Gyorgi

 ___
 Wien mailing list
 Wien@zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
 SEARCH the MAILING-LIST at:
 http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html


Re: [Wien] Segmentation fault in Supercell Calculation

2015-07-28 Thread Laurence Marks
Your options are probably wrong:

a) mpif90 is normally gfortran, the Intel version is mpiifort
b) It is easy to use the wrong linking with the Intel mkl libraries. Please
provide the information I requested.


On Tue, Jul 28, 2015 at 2:55 PM, Lan, Wangwei wl...@my.fsu.edu wrote:

  Dear Professor:


  Yes, x lapw0 works without mpi.


  My mpi compile : mpif90

 I use Open MPI, version 1.4.5

 the parallel compilation options are

  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume
 buffered_io

 I use Intel MKL libraries, that part should be fine.


  Thanks very much for your help.

  Sincerely
 Wangwei Lan
  --
 *From:* wien-boun...@zeus.theochem.tuwien.ac.at 
 wien-boun...@zeus.theochem.tuwien.ac.at on behalf of Laurence Marks 
 l-ma...@northwestern.edu
 *Sent:* Tuesday, July 28, 2015 14:30
 *To:* A Mailing list for WIEN2k users
 *Subject:* Re: [Wien] Segmentation fault in Supercell Calculation

  Does a simple x lapw0 work, i.e. without mpi, for this specific case?

  If it does then there is probably an error in how you have
 linked/compiled the mpi versions. Please provide:

  a) The mpi compiler you used.
 b) Which type of mpi you are using (openmpi, mvapich, intel mpi etc)
 c) The parallel compilation options.

  N.B., a useful resource is
 https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor

  N.N.B., ulimit -s is not needed, this is (now) done in the software.

 On Tue, Jul 28, 2015 at 2:22 PM, Lan, Wangwei wl...@my.fsu.edu wrote:

  Dear Professor Marks:


  I've check everything you have mentioned, they are all fine,
 nevertheless it still don't work. I think the input files are ok since I
 have no problem running in non-parallel mode.

 I tried to make the supercell smaller (2x1x1), then it works. However, I
 don't know why that happens.

 By the way, I have ulimit -s unlimited  in my .bashrc file. I'v also 
 adjusted
 the RKMAX and RMT before.


  Sincerely

 Wangwei Lan




  --
 *From:* wien-boun...@zeus.theochem.tuwien.ac.at 
 wien-boun...@zeus.theochem.tuwien.ac.at on behalf of Laurence Marks 
 l-ma...@northwestern.edu
 *Sent:* Tuesday, July 28, 2015 13:09
 *To:* A Mailing list for WIEN2k users
 *Subject:* Re: [Wien] Segmentation fault in Supercell Calculation

  You have what is called a Segmentation Violation which was detected
 by 4 of the nodes and they called an error handler which stopped the mpi
 job on all the CPU's.

  This is normally because you have an error of some sort in your input
 files, any of case.in0, case.clmsum (and clmup/dn if you are using spin
 polarized).

  1) Check that you do not have overlapping spheres and/or other mistakes.
 2) Check your error files, e.g. cat *.error. Are any others (e.g.
 dstart.error) not empty? Did you ignore an error during setup?
 3) Check the lapw0 output in case.output0* -- maybe shows what is wrong.

  There are many possible sources, you have to find the specific one.


 On Tue, Jul 28, 2015 at 12:57 PM, Lan, Wangwei wl...@my.fsu.edu wrote:

  Dear WIEN2k user:


  I am using wien2k_14.2 on CentOS release 5.8. ifort version 12.1.3
 with MKL.



  After generating a 2x2x1 supercell with 30 atoms, I tried to do the
 scf calculation. However, I got some errors. I'v attached it at the end of
 this email. My wien2k was installed correctly. It works well for other
 calculations. It also worked if I run non-parallel calculation for
 supercell. I'v searched the mail-list, but can't find any solutions. Could
 you give me a hint on how to solve the problem? Thank you very much.



  Sincerely

 Wangwei Lan



  On lapw0.error shows:



 'Unknown' - SIGSEGV



  On super.dayfile shows:


  Child id   0 SIGSEGV

  Child id   8 SIGSEGV

  Child id  18 SIGSEGV

  Child id  23 SIGSEGV

  Child id  17 SIGSEGV



  On Screen shows:

 w2k_dispatch_signal(): received: Segmentation fault

 w2k_dispatch_signal(): received: Segmentation fault

 w2k_dispatch_signal(): received: Segmentation fault

 w2k_dispatch_signal(): received: Segmentation fault

 w2k_dispatch_signal(): received: Segmentation fault

 w2k_dispatch_signal(): received: Segmentation fault

 w2k_dispatch_signal(): received: Segmentation fault


 --

 MPI_ABORT was invoked on rank 18 in communicator MPI_COMM_WORLD

 with errorcode 451782144.


  NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.

 You may or may not see output from other processes, depending on

 exactly when Open MPI kills them.


 --


 --

 mpirun has exited due to process rank 18 with PID 26388 on

 node corfu.magnet.fsu.edu exiting without calling finalize. This may

 have caused other processes in the application to be

 terminated by signals sent

Re: [Wien] Segmentation fault in Supercell Calculation

2015-07-28 Thread Laurence Marks
You have the wrong blacs for openmpi, please use the Intel link advisor I
sent to work out what you need. It looks like you may need static linking
with openmpi.

I am certain that you misread the email about -C -g, it will only
diagnose problems and will in general create problems (and make the
programs run 25-50% slower).

On Tue, Jul 28, 2015 at 3:41 PM, Lan, Wangwei wl...@my.fsu.edu wrote:

  Dear professor:


  I use Open MPI, version 1.4.5.


  I added  -C -g because some people in the mail-list said it probably
 will solve the problem.

 Thanks for your advice, I will recompile the package soon.

 Sincerely
 Wangwei
  --
 *From:* wien-boun...@zeus.theochem.tuwien.ac.at 
 wien-boun...@zeus.theochem.tuwien.ac.at on behalf of Laurence Marks 
 l-ma...@northwestern.edu
 *Sent:* Tuesday, July 28, 2015 15:36

 *To:* A Mailing list for WIEN2k users
 *Subject:* Re: [Wien] Segmentation fault in Supercell Calculation

  N.B., unless you are a code developer -C -g are a terrible idea.
 Remove them, they may easily lead to the code crashing. Replace them by
 just -O1

 On Tue, Jul 28, 2015 at 3:28 PM, Lan, Wangwei wl...@my.fsu.edu wrote:

  Dear Professor:



  When I type mpif90 --version, it give me  ifort (IFORT) 12.1.3
 20120212. So, I thought it should work.


  My Libraries linking are listed below:

 Parallel excution:

  FFTW_LIB + FFTW_OPT: -lfftw3_mpi -lfftw3 -L/opt/fftw3.3.3/lib  +
  -DFFTW3 -I/opt/fftw3.3.3/include (already set)
  RP  RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_blacs_lp64
 $(R_LIBS)
  FP  FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip
 -DINTEL_VML -traceback -assume buffered_io

 Compiler Option

  O   Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip
 -DINTEL_VML -traceback -assume buffered_io -C -g
  F   FFTW options:-DFFTW3 -I/opt/fftw3.3.3/include
  L   Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)
 -pthread
  P   Preprocessor flags   '-DParallel'
  R   R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64
 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lmkl_solver_lp64
  FL  FFTW_LIBS:   -lfftw3_mpi -lfftw3 -L/opt/fftw3.3.3/lib



  Sincerely
 Wangwei

 --
 *From:* wien-boun...@zeus.theochem.tuwien.ac.at 
 wien-boun...@zeus.theochem.tuwien.ac.at on behalf of Laurence Marks 
 l-ma...@northwestern.edu
 *Sent:* Tuesday, July 28, 2015 14:59
 *To:* A Mailing list for WIEN2k users
 *Subject:* Re: [Wien] Segmentation fault in Supercell Calculation

  Your options are probably wrong:

  a) mpif90 is normally gfortran, the Intel version is mpiifort
 b) It is easy to use the wrong linking with the Intel mkl libraries.
 Please provide the information I requested.


 On Tue, Jul 28, 2015 at 2:55 PM, Lan, Wangwei wl...@my.fsu.edu wrote:

  Dear Professor:


  Yes, x lapw0 works without mpi.


  My mpi compile : mpif90

 I use Open MPI, version 1.4.5

 the parallel compilation options are

  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume
 buffered_io

 I use Intel MKL libraries, that part should be fine.


  Thanks very much for your help.

  Sincerely
 Wangwei Lan
  --
 *From:* wien-boun...@zeus.theochem.tuwien.ac.at 
 wien-boun...@zeus.theochem.tuwien.ac.at on behalf of Laurence Marks 
 l-ma...@northwestern.edu
 *Sent:* Tuesday, July 28, 2015 14:30
 *To:* A Mailing list for WIEN2k users
 *Subject:* Re: [Wien] Segmentation fault in Supercell Calculation

  Does a simple x lapw0 work, i.e. without mpi, for this specific
 case?

  If it does then there is probably an error in how you have
 linked/compiled the mpi versions. Please provide:

  a) The mpi compiler you used.
 b) Which type of mpi you are using (openmpi, mvapich, intel mpi etc)
 c) The parallel compilation options.

  N.B., a useful resource is
 https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor

  N.N.B., ulimit -s is not needed, this is (now) done in the software.

 On Tue, Jul 28, 2015 at 2:22 PM, Lan, Wangwei wl...@my.fsu.edu wrote:

  Dear Professor Marks:


  I've check everything you have mentioned, they are all fine,
 nevertheless it still don't work. I think the input files are ok since I
 have no problem running in non-parallel mode.

 I tried to make the supercell smaller (2x1x1), then it works. However,
 I don't know why that happens.

 By the way, I have ulimit -s unlimited  in my .bashrc file. I'v also
 adjusted the RKMAX and RMT before.


  Sincerely

 Wangwei Lan




  --
 *From:* wien-boun...@zeus.theochem.tuwien.ac.at 
 wien-boun...@zeus.theochem.tuwien.ac.at on behalf of Laurence Marks 
 l-ma...@northwestern.edu
 *Sent:* Tuesday, July 28, 2015 13:09
 *To:* A Mailing list for WIEN2k users
 *Subject:* Re: [Wien] Segmentation fault in Supercell Calculation

  You have what is called a Segmentation Violation which was detected
 by 4 of the nodes

Re: [Wien] Segmentation fault in Supercell Calculation

2015-07-28 Thread Lan, Wangwei
Dear Professor:



When I type mpif90 --version, it give me  ifort (IFORT) 12.1.3 20120212. 
So, I thought it should work.


My Libraries linking are listed below:

Parallel excution:


 FFTW_LIB + FFTW_OPT: -lfftw3_mpi -lfftw3 -L/opt/fftw3.3.3/lib  +  
-DFFTW3 -I/opt/fftw3.3.3/include (already set)
 RP  RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_blacs_lp64 
$(R_LIBS)
 FP  FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip 
-DINTEL_VML -traceback -assume buffered_io

Compiler Option

 O   Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback -assume buffered_io -C -g
 F   FFTW options:-DFFTW3 -I/opt/fftw3.3.3/include
 L   Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) 
-pthread
 P   Preprocessor flags   '-DParallel'
 R   R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 
-lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lmkl_solver_lp64
 FL  FFTW_LIBS:   -lfftw3_mpi -lfftw3 -L/opt/fftw3.3.3/lib



Sincerely
Wangwei


From: wien-boun...@zeus.theochem.tuwien.ac.at 
wien-boun...@zeus.theochem.tuwien.ac.at on behalf of Laurence Marks 
l-ma...@northwestern.edu
Sent: Tuesday, July 28, 2015 14:59
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Segmentation fault in Supercell Calculation

Your options are probably wrong:

a) mpif90 is normally gfortran, the Intel version is mpiifort
b) It is easy to use the wrong linking with the Intel mkl libraries. Please 
provide the information I requested.


On Tue, Jul 28, 2015 at 2:55 PM, Lan, Wangwei 
wl...@my.fsu.edumailto:wl...@my.fsu.edu wrote:

Dear Professor:


Yes, x lapw0 works without mpi.


My mpi compile : mpif90

I use Open MPI, version 1.4.5

the parallel compilation options are

-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io

I use Intel MKL libraries, that part should be fine.


Thanks very much for your help.

Sincerely
Wangwei Lan

From: 
wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at
 
wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at
 on behalf of Laurence Marks 
l-ma...@northwestern.edumailto:l-ma...@northwestern.edu
Sent: Tuesday, July 28, 2015 14:30
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Segmentation fault in Supercell Calculation

Does a simple x lapw0 work, i.e. without mpi, for this specific case?

If it does then there is probably an error in how you have linked/compiled the 
mpi versions. Please provide:

a) The mpi compiler you used.
b) Which type of mpi you are using (openmpi, mvapich, intel mpi etc)
c) The parallel compilation options.

N.B., a useful resource is 
https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor

N.N.B., ulimit -s is not needed, this is (now) done in the software.

On Tue, Jul 28, 2015 at 2:22 PM, Lan, Wangwei 
wl...@my.fsu.edumailto:wl...@my.fsu.edu wrote:

Dear Professor Marks:


I've check everything you have mentioned, they are all fine, nevertheless it 
still don't work. I think the input files are ok since I have no problem 
running in non-parallel mode.

I tried to make the supercell smaller (2x1x1), then it works. However, I don't 
know why that happens.

By the way, I have ulimit -s unlimited  in my .bashrc file. I'v also adjusted 
the RKMAX and RMT before.


Sincerely

Wangwei Lan




From: 
wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at
 
wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at
 on behalf of Laurence Marks 
l-ma...@northwestern.edumailto:l-ma...@northwestern.edu
Sent: Tuesday, July 28, 2015 13:09
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Segmentation fault in Supercell Calculation

You have what is called a Segmentation Violation which was detected by 4 of 
the nodes and they called an error handler which stopped the mpi job on all the 
CPU's.

This is normally because you have an error of some sort in your input files, 
any of case.in0, case.clmsum (and clmup/dn if you are using spin polarized).

1) Check that you do not have overlapping spheres and/or other mistakes.
2) Check your error files, e.g. cat *.error. Are any others (e.g. 
dstart.error) not empty? Did you ignore an error during setup?
3) Check the lapw0 output in case.output0* -- maybe shows what is wrong.

There are many possible sources, you have to find the specific one.


On Tue, Jul 28, 2015 at 12:57 PM, Lan, Wangwei 
wl...@my.fsu.edumailto:wl...@my.fsu.edu wrote:

Dear WIEN2k user:


I am using wien2k_14.2 on CentOS release 5.8. ifort version 12.1.3 with MKL.



After generating a 2x2x1 supercell with 30 atoms, I tried to do the scf 
calculation. However, I got some errors. I'v attached it at the end of this 
email. My wien2k was installed correctly. It works well for other

Re: [Wien] Segmentation fault in Supercell Calculation

2015-07-28 Thread Laurence Marks
What mpi are you using, e.g. openmpi, impi, mvapich?

On Tue, Jul 28, 2015 at 3:28 PM, Lan, Wangwei wl...@my.fsu.edu wrote:

  Dear Professor:



  When I type mpif90 --version, it give me  ifort (IFORT) 12.1.3
 20120212. So, I thought it should work.


  My Libraries linking are listed below:

 Parallel excution:

  FFTW_LIB + FFTW_OPT: -lfftw3_mpi -lfftw3 -L/opt/fftw3.3.3/lib  +
  -DFFTW3 -I/opt/fftw3.3.3/include (already set)
  RP  RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_blacs_lp64
 $(R_LIBS)
  FP  FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip
 -DINTEL_VML -traceback -assume buffered_io

 Compiler Option

  O   Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip
 -DINTEL_VML -traceback -assume buffered_io -C -g
  F   FFTW options:-DFFTW3 -I/opt/fftw3.3.3/include
  L   Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)
 -pthread
  P   Preprocessor flags   '-DParallel'
  R   R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64
 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lmkl_solver_lp64
  FL  FFTW_LIBS:   -lfftw3_mpi -lfftw3 -L/opt/fftw3.3.3/lib



  Sincerely
 Wangwei

 --
 *From:* wien-boun...@zeus.theochem.tuwien.ac.at 
 wien-boun...@zeus.theochem.tuwien.ac.at on behalf of Laurence Marks 
 l-ma...@northwestern.edu
 *Sent:* Tuesday, July 28, 2015 14:59
 *To:* A Mailing list for WIEN2k users
 *Subject:* Re: [Wien] Segmentation fault in Supercell Calculation

  Your options are probably wrong:

  a) mpif90 is normally gfortran, the Intel version is mpiifort
 b) It is easy to use the wrong linking with the Intel mkl libraries.
 Please provide the information I requested.


 On Tue, Jul 28, 2015 at 2:55 PM, Lan, Wangwei wl...@my.fsu.edu wrote:

  Dear Professor:


  Yes, x lapw0 works without mpi.


  My mpi compile : mpif90

 I use Open MPI, version 1.4.5

 the parallel compilation options are

  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume
 buffered_io

 I use Intel MKL libraries, that part should be fine.


  Thanks very much for your help.

  Sincerely
 Wangwei Lan
  --
 *From:* wien-boun...@zeus.theochem.tuwien.ac.at 
 wien-boun...@zeus.theochem.tuwien.ac.at on behalf of Laurence Marks 
 l-ma...@northwestern.edu
 *Sent:* Tuesday, July 28, 2015 14:30
 *To:* A Mailing list for WIEN2k users
 *Subject:* Re: [Wien] Segmentation fault in Supercell Calculation

  Does a simple x lapw0 work, i.e. without mpi, for this specific case?

  If it does then there is probably an error in how you have
 linked/compiled the mpi versions. Please provide:

  a) The mpi compiler you used.
 b) Which type of mpi you are using (openmpi, mvapich, intel mpi etc)
 c) The parallel compilation options.

  N.B., a useful resource is
 https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor

  N.N.B., ulimit -s is not needed, this is (now) done in the software.

 On Tue, Jul 28, 2015 at 2:22 PM, Lan, Wangwei wl...@my.fsu.edu wrote:

  Dear Professor Marks:


  I've check everything you have mentioned, they are all fine,
 nevertheless it still don't work. I think the input files are ok since I
 have no problem running in non-parallel mode.

 I tried to make the supercell smaller (2x1x1), then it works. However, I
 don't know why that happens.

 By the way, I have ulimit -s unlimited  in my .bashrc file. I'v also 
 adjusted
 the RKMAX and RMT before.


  Sincerely

 Wangwei Lan




  --
 *From:* wien-boun...@zeus.theochem.tuwien.ac.at 
 wien-boun...@zeus.theochem.tuwien.ac.at on behalf of Laurence Marks 
 l-ma...@northwestern.edu
 *Sent:* Tuesday, July 28, 2015 13:09
 *To:* A Mailing list for WIEN2k users
 *Subject:* Re: [Wien] Segmentation fault in Supercell Calculation

  You have what is called a Segmentation Violation which was detected
 by 4 of the nodes and they called an error handler which stopped the mpi
 job on all the CPU's.

  This is normally because you have an error of some sort in your input
 files, any of case.in0, case.clmsum (and clmup/dn if you are using spin
 polarized).

  1) Check that you do not have overlapping spheres and/or other
 mistakes.
 2) Check your error files, e.g. cat *.error. Are any others (e.g.
 dstart.error) not empty? Did you ignore an error during setup?
 3) Check the lapw0 output in case.output0* -- maybe shows what is wrong.

  There are many possible sources, you have to find the specific one.


 On Tue, Jul 28, 2015 at 12:57 PM, Lan, Wangwei wl...@my.fsu.edu wrote:

  Dear WIEN2k user:


  I am using wien2k_14.2 on CentOS release 5.8. ifort version 12.1.3
 with MKL.



  After generating a 2x2x1 supercell with 30 atoms, I tried to do the
 scf calculation. However, I got some errors. I'v attached it at the end of
 this email. My wien2k was installed correctly. It works well for other
 calculations. It also worked if I run non-parallel calculation

Re: [Wien] Segmentation fault in Supercell Calculation

2015-07-28 Thread Laurence Marks
N.B., unless you are a code developer -C -g are a terrible idea. Remove
them, they may easily lead to the code crashing. Replace them by just -O1

On Tue, Jul 28, 2015 at 3:28 PM, Lan, Wangwei wl...@my.fsu.edu wrote:

  Dear Professor:



  When I type mpif90 --version, it give me  ifort (IFORT) 12.1.3
 20120212. So, I thought it should work.


  My Libraries linking are listed below:

 Parallel excution:

  FFTW_LIB + FFTW_OPT: -lfftw3_mpi -lfftw3 -L/opt/fftw3.3.3/lib  +
  -DFFTW3 -I/opt/fftw3.3.3/include (already set)
  RP  RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_blacs_lp64
 $(R_LIBS)
  FP  FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip
 -DINTEL_VML -traceback -assume buffered_io

 Compiler Option

  O   Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip
 -DINTEL_VML -traceback -assume buffered_io -C -g
  F   FFTW options:-DFFTW3 -I/opt/fftw3.3.3/include
  L   Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)
 -pthread
  P   Preprocessor flags   '-DParallel'
  R   R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64
 -lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lmkl_solver_lp64
  FL  FFTW_LIBS:   -lfftw3_mpi -lfftw3 -L/opt/fftw3.3.3/lib



  Sincerely
 Wangwei

 --
 *From:* wien-boun...@zeus.theochem.tuwien.ac.at 
 wien-boun...@zeus.theochem.tuwien.ac.at on behalf of Laurence Marks 
 l-ma...@northwestern.edu
 *Sent:* Tuesday, July 28, 2015 14:59
 *To:* A Mailing list for WIEN2k users
 *Subject:* Re: [Wien] Segmentation fault in Supercell Calculation

  Your options are probably wrong:

  a) mpif90 is normally gfortran, the Intel version is mpiifort
 b) It is easy to use the wrong linking with the Intel mkl libraries.
 Please provide the information I requested.


 On Tue, Jul 28, 2015 at 2:55 PM, Lan, Wangwei wl...@my.fsu.edu wrote:

  Dear Professor:


  Yes, x lapw0 works without mpi.


  My mpi compile : mpif90

 I use Open MPI, version 1.4.5

 the parallel compilation options are

  -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume
 buffered_io

 I use Intel MKL libraries, that part should be fine.


  Thanks very much for your help.

  Sincerely
 Wangwei Lan
  --
 *From:* wien-boun...@zeus.theochem.tuwien.ac.at 
 wien-boun...@zeus.theochem.tuwien.ac.at on behalf of Laurence Marks 
 l-ma...@northwestern.edu
 *Sent:* Tuesday, July 28, 2015 14:30
 *To:* A Mailing list for WIEN2k users
 *Subject:* Re: [Wien] Segmentation fault in Supercell Calculation

  Does a simple x lapw0 work, i.e. without mpi, for this specific case?

  If it does then there is probably an error in how you have
 linked/compiled the mpi versions. Please provide:

  a) The mpi compiler you used.
 b) Which type of mpi you are using (openmpi, mvapich, intel mpi etc)
 c) The parallel compilation options.

  N.B., a useful resource is
 https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor

  N.N.B., ulimit -s is not needed, this is (now) done in the software.

 On Tue, Jul 28, 2015 at 2:22 PM, Lan, Wangwei wl...@my.fsu.edu wrote:

  Dear Professor Marks:


  I've check everything you have mentioned, they are all fine,
 nevertheless it still don't work. I think the input files are ok since I
 have no problem running in non-parallel mode.

 I tried to make the supercell smaller (2x1x1), then it works. However, I
 don't know why that happens.

 By the way, I have ulimit -s unlimited  in my .bashrc file. I'v also 
 adjusted
 the RKMAX and RMT before.


  Sincerely

 Wangwei Lan




  --
 *From:* wien-boun...@zeus.theochem.tuwien.ac.at 
 wien-boun...@zeus.theochem.tuwien.ac.at on behalf of Laurence Marks 
 l-ma...@northwestern.edu
 *Sent:* Tuesday, July 28, 2015 13:09
 *To:* A Mailing list for WIEN2k users
 *Subject:* Re: [Wien] Segmentation fault in Supercell Calculation

  You have what is called a Segmentation Violation which was detected
 by 4 of the nodes and they called an error handler which stopped the mpi
 job on all the CPU's.

  This is normally because you have an error of some sort in your input
 files, any of case.in0, case.clmsum (and clmup/dn if you are using spin
 polarized).

  1) Check that you do not have overlapping spheres and/or other
 mistakes.
 2) Check your error files, e.g. cat *.error. Are any others (e.g.
 dstart.error) not empty? Did you ignore an error during setup?
 3) Check the lapw0 output in case.output0* -- maybe shows what is wrong.

  There are many possible sources, you have to find the specific one.


 On Tue, Jul 28, 2015 at 12:57 PM, Lan, Wangwei wl...@my.fsu.edu wrote:

  Dear WIEN2k user:


  I am using wien2k_14.2 on CentOS release 5.8. ifort version 12.1.3
 with MKL.



  After generating a 2x2x1 supercell with 30 atoms, I tried to do the
 scf calculation. However, I got some errors. I'v attached it at the end of
 this email. My wien2k was installed correctly

Re: [Wien] Segmentation fault in Supercell Calculation

2015-07-28 Thread Lan, Wangwei
Dear professor:


I use Open MPI, version 1.4.5.


I added  -C -g because some people in the mail-list said it probably will 
solve the problem.

Thanks for your advice, I will recompile the package soon.

Sincerely
Wangwei

From: wien-boun...@zeus.theochem.tuwien.ac.at 
wien-boun...@zeus.theochem.tuwien.ac.at on behalf of Laurence Marks 
l-ma...@northwestern.edu
Sent: Tuesday, July 28, 2015 15:36
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Segmentation fault in Supercell Calculation

N.B., unless you are a code developer -C -g are a terrible idea. Remove them, 
they may easily lead to the code crashing. Replace them by just -O1

On Tue, Jul 28, 2015 at 3:28 PM, Lan, Wangwei 
wl...@my.fsu.edumailto:wl...@my.fsu.edu wrote:

Dear Professor:



When I type mpif90 --version, it give me  ifort (IFORT) 12.1.3 20120212. 
So, I thought it should work.


My Libraries linking are listed below:

Parallel excution:


 FFTW_LIB + FFTW_OPT: -lfftw3_mpi -lfftw3 -L/opt/fftw3.3.3/lib  +  
-DFFTW3 -I/opt/fftw3.3.3/include (already set)
 RP  RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_blacs_lp64 
$(R_LIBS)
 FP  FPOPT(par.comp.options): -FR -mp1 -w -prec_div -pc80 -pad -ip 
-DINTEL_VML -traceback -assume buffered_io

Compiler Option

 O   Compiler options:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
-traceback -assume buffered_io -C -g
 F   FFTW options:-DFFTW3 -I/opt/fftw3.3.3/include
 L   Linker Flags:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) 
-pthread
 P   Preprocessor flags   '-DParallel'
 R   R_LIB (LAPACK+BLAS): -lmkl_lapack95_lp64 -lmkl_intel_lp64 
-lmkl_intel_thread -lmkl_core -liomp5 -lpthread -lmkl_solver_lp64
 FL  FFTW_LIBS:   -lfftw3_mpi -lfftw3 -L/opt/fftw3.3.3/lib



Sincerely
Wangwei


From: 
wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at
 
wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at
 on behalf of Laurence Marks 
l-ma...@northwestern.edumailto:l-ma...@northwestern.edu
Sent: Tuesday, July 28, 2015 14:59
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Segmentation fault in Supercell Calculation

Your options are probably wrong:

a) mpif90 is normally gfortran, the Intel version is mpiifort
b) It is easy to use the wrong linking with the Intel mkl libraries. Please 
provide the information I requested.


On Tue, Jul 28, 2015 at 2:55 PM, Lan, Wangwei 
wl...@my.fsu.edumailto:wl...@my.fsu.edu wrote:

Dear Professor:


Yes, x lapw0 works without mpi.


My mpi compile : mpif90

I use Open MPI, version 1.4.5

the parallel compilation options are

-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -assume buffered_io

I use Intel MKL libraries, that part should be fine.


Thanks very much for your help.

Sincerely
Wangwei Lan

From: 
wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at
 
wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at
 on behalf of Laurence Marks 
l-ma...@northwestern.edumailto:l-ma...@northwestern.edu
Sent: Tuesday, July 28, 2015 14:30
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Segmentation fault in Supercell Calculation

Does a simple x lapw0 work, i.e. without mpi, for this specific case?

If it does then there is probably an error in how you have linked/compiled the 
mpi versions. Please provide:

a) The mpi compiler you used.
b) Which type of mpi you are using (openmpi, mvapich, intel mpi etc)
c) The parallel compilation options.

N.B., a useful resource is 
https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor

N.N.B., ulimit -s is not needed, this is (now) done in the software.

On Tue, Jul 28, 2015 at 2:22 PM, Lan, Wangwei 
wl...@my.fsu.edumailto:wl...@my.fsu.edu wrote:

Dear Professor Marks:


I've check everything you have mentioned, they are all fine, nevertheless it 
still don't work. I think the input files are ok since I have no problem 
running in non-parallel mode.

I tried to make the supercell smaller (2x1x1), then it works. However, I don't 
know why that happens.

By the way, I have ulimit -s unlimited  in my .bashrc file. I'v also adjusted 
the RKMAX and RMT before.


Sincerely

Wangwei Lan




From: 
wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at
 
wien-boun...@zeus.theochem.tuwien.ac.atmailto:wien-boun...@zeus.theochem.tuwien.ac.at
 on behalf of Laurence Marks 
l-ma...@northwestern.edumailto:l-ma...@northwestern.edu
Sent: Tuesday, July 28, 2015 13:09
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Segmentation fault in Supercell Calculation

You have what is called a Segmentation Violation which was detected by 4 of 
the nodes and they called an error handler which stopped the mpi job on all the 
CPU's.

This is normally