from:"Reza Mahani"

[Wien] Problem with parallel LAPW1

2012-09-27 Thread Reza Mahani

Thanks Gavin.
I tried commenting that line but it got stuck in lapw1 loop and it gave the
following error:

 LAPW0 END
 LAPW0 END
 LAPW0 END
 LAPW0 END
ssh_askpass: exec(/usr/libexec/openssh/gnome-ssh-askpass): No such file or
directory^M
Host key verification failed.^M

Regards
Reza




On Wed, Sep 26, 2012 at 6:21 PM, Gavin Abo  wrote:

>  You might try commenting
>
> !call W2kinit
>
> in SRC_lapw1/lapw1.F (line 34 Wien2k 12.1) and recompile as was mentioned:
>
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-August/017575.html
>
>
> On 9/26/2012 10:03 AM, Reza Mahani wrote:
>
>
> Hi Prof Blaha and wien2k users,
>
> I have recently installed wien2k 12.1 without any errors and I was running
> a test job with it inorder to check the parallel mode. It gave me the
> following errors:
> dayfile content:
>
> Calculating GaAs in /lunarc/nobackup/users/reza/WIEN2k/test/GaAs
> on an010 with PID 21141
> using WIEN2k_12.1 (Release 22/7/2012) in
> /lunarc/nobackup/users/reza/Wien2k_12.1
>
>
> start   (Wed Sep 26 10:19:05 CEST 2012) with lapw0 (100/99 to go)
>
> cycle 1 (Wed Sep 26 10:19:05 CEST 2012) (100/99 to go)
>
> >   lapw0 -p(10:19:05) starting parallel lapw0 at Wed Sep 26 10:19:06
> CEST 2012
>  .machine0 : 8 processors
> 16.100u 2.127s 0:06.00 303.6%   0+0k 132168+24680io 202pf+0w
> >   lapw1  -c -up -p(10:19:12) starting parallel lapw1 at Wed Sep 26
> 10:19:12 CEST 2012
> ->  starting parallel LAPW1 jobs at Wed Sep 26 10:19:12 CEST 2012
> running LAPW1 in parallel mode (using .machines)
> 1 number_of_parallel_jobs
>  an010 an010 an010 an010 an010 an010 an010 an010(120)  Child
> id   3 SIGSEGV, contact developers
>  Child id   0 SIGSEGV, contact developers
>  Child id   7 SIGSEGV, contact developers
>  Child id   1 SIGSEGV, contact developers
>  Child id   2 SIGSEGV, contact developers
>  Child id   6 SIGSEGV, contact developers
>  Child id   5 SIGSEGV, contact developers
>  Child id   4 SIGSEGV, contact developers
> 0.341u 0.463s 0:01.42 56.3% 0+0k 1976+5760io 47pf+0w
>Summary of lapw1para:
>an010 k=0 user=0  wallclock=0
> 0.423u 0.884s 0:03.75 34.6% 0+0k 2496+6152io 53pf+0w
> >   lapw1  -c -dn -p(10:19:16) starting parallel lapw1 at Wed Sep 26
> 10:19:16 CEST 2012
> ->  starting parallel LAPW1 jobs at Wed Sep 26 10:19:16 CEST 2012
> running LAPW1 in parallel mode (using .machines.help)
> 1 number_of_parallel_jobs
>  an010 an010 an010 an010 an010 an010 an010 an010(120)  Child
> id   7 SIGSEGV, contact developers
>  Child id   2 SIGSEGV, contact developers
>  Child id   0 SIGSEGV, contact developers
>  Child id   4 SIGSEGV, contact developers
>  Child id   1 SIGSEGV, contact developers
>  Child id   6 SIGSEGV, contact developers
>  Child id   3 SIGSEGV, contact developers
>  Child id   5 SIGSEGV, contact developers
> 0.123u 0.130s 0:01.18 21.1% 0+0k 0+1448io 15pf+0w
>Summary of lapw1para:
>an010 k=0 user=0  wallclock=0
> 0.209u 0.545s 0:03.70 20.0% 0+0k 0+1832io 15pf+0w
> >   lapw2 -c -up  -p(10:19:20) running LAPW2 in parallel mode
> **  LAPW2 crashed!
>
>
>
> job.err content:
>
>  LAPW0 END
>  LAPW0 END
> epl: Subscript out of range.
> 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
> w2k_dispatch_signal(): received: Segmentation fault
> --
> MPI_ABORT was invoked on rank 7 in communicator MPI_COMM_WORLD
> with errorcode 80.
>
> Could you please tell me what causes this problem?
>
> Regards
> Reza
>
>
>
>
> ___
> Wien mailing listWien at 
> zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>
> ___
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
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[Wien] Problem with parallel LAPW1

2012-09-26 Thread Reza Mahani

Hi Prof Blaha and wien2k users,

I have recently installed wien2k 12.1 without any errors and I was running
a test job with it inorder to check the parallel mode. It gave me the
following errors:
dayfile content:

Calculating GaAs in /lunarc/nobackup/users/reza/WIEN2k/test/GaAs
on an010 with PID 21141
using WIEN2k_12.1 (Release 22/7/2012) in
/lunarc/nobackup/users/reza/Wien2k_12.1


start   (Wed Sep 26 10:19:05 CEST 2012) with lapw0 (100/99 to go)

cycle 1 (Wed Sep 26 10:19:05 CEST 2012) (100/99 to go)

>   lapw0 -p(10:19:05) starting parallel lapw0 at Wed Sep 26 10:19:06
CEST 2012
 .machine0 : 8 processors
16.100u 2.127s 0:06.00 303.6%   0+0k 132168+24680io 202pf+0w
>   lapw1  -c -up -p(10:19:12) starting parallel lapw1 at Wed Sep 26
10:19:12 CEST 2012
->  starting parallel LAPW1 jobs at Wed Sep 26 10:19:12 CEST 2012
running LAPW1 in parallel mode (using .machines)
1 number_of_parallel_jobs
 an010 an010 an010 an010 an010 an010 an010 an010(120)  Child
id   3 SIGSEGV, contact developers
 Child id   0 SIGSEGV, contact developers
 Child id   7 SIGSEGV, contact developers
 Child id   1 SIGSEGV, contact developers
 Child id   2 SIGSEGV, contact developers
 Child id   6 SIGSEGV, contact developers
 Child id   5 SIGSEGV, contact developers
 Child id   4 SIGSEGV, contact developers
0.341u 0.463s 0:01.42 56.3% 0+0k 1976+5760io 47pf+0w
   Summary of lapw1para:
   an010 k=0 user=0  wallclock=0
0.423u 0.884s 0:03.75 34.6% 0+0k 2496+6152io 53pf+0w
>   lapw1  -c -dn -p(10:19:16) starting parallel lapw1 at Wed Sep 26
10:19:16 CEST 2012
->  starting parallel LAPW1 jobs at Wed Sep 26 10:19:16 CEST 2012
running LAPW1 in parallel mode (using .machines.help)
1 number_of_parallel_jobs
 an010 an010 an010 an010 an010 an010 an010 an010(120)  Child
id   7 SIGSEGV, contact developers
 Child id   2 SIGSEGV, contact developers
 Child id   0 SIGSEGV, contact developers
 Child id   4 SIGSEGV, contact developers
 Child id   1 SIGSEGV, contact developers
 Child id   6 SIGSEGV, contact developers
 Child id   3 SIGSEGV, contact developers
 Child id   5 SIGSEGV, contact developers
0.123u 0.130s 0:01.18 21.1% 0+0k 0+1448io 15pf+0w
   Summary of lapw1para:
   an010 k=0 user=0  wallclock=0
0.209u 0.545s 0:03.70 20.0% 0+0k 0+1832io 15pf+0w
>   lapw2 -c -up  -p(10:19:20) running LAPW2 in parallel mode
**  LAPW2 crashed!



job.err content:

 LAPW0 END
 LAPW0 END
epl: Subscript out of range.
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
w2k_dispatch_signal(): received: Segmentation fault
--
MPI_ABORT was invoked on rank 7 in communicator MPI_COMM_WORLD
with errorcode 80.

Could you please tell me what causes this problem?

Regards
Reza
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[Wien] parallel installation problem in LAPW0

2012-09-25 Thread Reza Mahani

Thanks for your reply.

I tried "grep -e fftw_alloc_complex *" and I got "Binary file libfftw3.a
matches"

I also checked the OPTIONS and -lfftw3 is in RP_LIBS.

I got the same error message after compilation. Could you please help me to
figure out what is the problem now?

Regards
Reza





On Mon, Sep 24, 2012 at 11:35 PM, Gavin Abo  wrote:

> cd /PATH-TO-FFTW3/lib/
> grep -e fftw_alloc_complex *
> Binary file libfftw3.a matches
>
> This indicates that 'fftw_alloc_complex'' is part of the libfftw3.a
> library (i.e., -lfftw3).
>
> Is -lfftw3 in RP_LIBS line, maybe you accidentally removed it?
>
>
> On 9/24/2012 7:47 AM, Reza Mahani wrote:
>
>>
>> Thanks for your reply.
>> I installed Wien2k 12.1 which has fftw3 support, all previous errors are
>> gone now, but instead I have just one following error in LAPW0:
>>
>> fft_modules.o: In function `fftw_parallel_mp_prepare_**parallel_ffts_':
>> fft_modules.F:(.text+0xcf): undefined reference to `fftw_alloc_complex'
>>
>> I should mention that there is no error in LAPW1 and 2 and I also tried
>> -DFFTW3 switch which is written in the mailing list but it didn't help.
>> Could you please tell me how to fix that?
>>
>> Regards
>> Reza
>>
>>
>>
> __**_
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.**at 
> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
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[Wien] parallel installation problem in LAPW0

2012-09-24 Thread Reza Mahani

Thanks for your reply.
I installed Wien2k 12.1 which has fftw3 support, all previous errors are
gone now, but instead I have just one following error in LAPW0:

fft_modules.o: In function `fftw_parallel_mp_prepare_parallel_ffts_':
fft_modules.F:(.text+0xcf): undefined reference to `fftw_alloc_complex'

I should mention that there is no error in LAPW1 and 2 and I also tried
-DFFTW3 switch which is written in the mailing list but it didn't help.
Could you please tell me how to fix that?

Regards
Reza








On Mon, Sep 24, 2012 at 1:50 PM, Peter Blaha
wrote:

> Version 11.1 does not have fftw3 support, but you have to link with fftw2
>
> only WIEN2k_12.1 has both, fftw2 and 3 support.
>
> Am 24.09.2012 13:45, schrieb Reza Mahani:
>
>>
>> Hi Prof Blaha and Wien2k users,
>>
>> I am trying to install Wien2k 11.1 with the following OPTIONS:
>>
>> current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML
>> -traceback
>> current:FPOPT:$(FOPT)
>> current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_**ARCH) -pthread
>> current:DPARALLEL:'-DParallel'
>> current:R_LIBS:-lmkl_lapack95_**lp64 -lmkl_intel_lp64 -lmkl_intel_thread
>> -lmkl_core -openmp -lpthread
>> current:RP_LIBS:-lmkl_**scalapack_lp64 -lmkl_solver_lp64
>> -lmkl_blacs_lp64 -L/PATH-TO-FFTW3/lib/ -lfftw3_mpi -lfftw3 $(R_LIBS)
>> current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_
>>
>> LAPW1 and 2 has been installed without any error but I have got the
>> following errors in LAPW0 for parallel installation:
>>
>> fftw_para.o: In function `exec_fftw_para_':
>> fftw_para.F:(.text+0x77): undefined reference to `fftwnd_f77_mpi_'
>> fftw_para.F:(.text+0xb2): undefined reference to `fftwnd_f77_mpi_'
>> fftw_para.o: In function `init_fftw_para_':
>> fftw_para.F:(.text+0x105): undefined reference to
>> `fftw3d_f77_mpi_create_plan_'
>> fftw_para.F:(.text+0x12f): undefined reference to
>> `fftw3d_f77_mpi_create_plan_'
>> fftw_para.F:(.text+0x157): undefined reference to
>> `fftwnd_f77_mpi_local_sizes_'
>> make[1]: *** [lapw0_mpi] Error 1
>> make[1]: Leaving directory `/PATH-TO-WIEN2K11/Wien2k_11.**1/SRC_lapw0'
>> make: *** [para] Error 2
>>
>> I have used "./configure CC=icc FC=ifort F77=ifort
>> --prefix=/PATH-TO-FFTW3/FFTW3 --enable-mpi" in order to configure the
>> fftw-3.3.2 and then "make" and "make install".
>> Does anyone know what are these errors and how to solve them?
>>
>> Regards
>> Reza
>>
>>
>> __**_
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.**at 
>> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>>
>>
> --
>
>   P.Blaha
> --**--**
> --
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/**
> theochem/ <http://info.tuwien.ac.at/theochem/>
> --**--**
> --
> __**_
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.**at 
> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien>
>
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[Wien] parallel installation problem in LAPW0

2012-09-24 Thread Reza Mahani

Hi Prof Blaha and Wien2k users,

I am trying to install Wien2k 11.1 with the following OPTIONS:

current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -align -DINTEL_VML -traceback
current:FPOPT:$(FOPT)
current:LDFLAGS:$(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -pthread
current:DPARALLEL:'-DParallel'
current:R_LIBS:-lmkl_lapack95_lp64 -lmkl_intel_lp64 -lmkl_intel_thread
-lmkl_core -openmp -lpthread
current:RP_LIBS:-lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64
-L/PATH-TO-FFTW3/lib/ -lfftw3_mpi -lfftw3 $(R_LIBS)
current:MPIRUN:mpirun -np _NP_ -machinefile _HOSTS_ _EXEC_

LAPW1 and 2 has been installed without any error but I have got the
following errors in LAPW0 for parallel installation:

fftw_para.o: In function `exec_fftw_para_':
fftw_para.F:(.text+0x77): undefined reference to `fftwnd_f77_mpi_'
fftw_para.F:(.text+0xb2): undefined reference to `fftwnd_f77_mpi_'
fftw_para.o: In function `init_fftw_para_':
fftw_para.F:(.text+0x105): undefined reference to
`fftw3d_f77_mpi_create_plan_'
fftw_para.F:(.text+0x12f): undefined reference to
`fftw3d_f77_mpi_create_plan_'
fftw_para.F:(.text+0x157): undefined reference to
`fftwnd_f77_mpi_local_sizes_'
make[1]: *** [lapw0_mpi] Error 1
make[1]: Leaving directory `/PATH-TO-WIEN2K11/Wien2k_11.1/SRC_lapw0'
make: *** [para] Error 2

I have used "./configure CC=icc FC=ifort F77=ifort
--prefix=/PATH-TO-FFTW3/FFTW3 --enable-mpi" in order to configure the
fftw-3.3.2 and then "make" and "make install".
Does anyone know what are these errors and how to solve them?

Regards
Reza
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[Wien] Problem with minimization

2012-09-12 Thread Reza Mahani

Hi Prof Blaha and wien2k users,

   I am trying to optimize internal coordinates of a small semiconductor
surface using mini (the 1st methods suggested in the manual):


   min_lapw -j "runsp_lapw -I -fc 2.0 -p -it -NI -i 100"

I have followed the steps mentioned in the manual but after 5 geometry it
sopped with the message in case.dayfile that force is small. However, when
we checked the force on different atoms (shown below), it shows larger
forces. So we are not sure why the job stopped.


Top of case.inM:

PORT 2.00 0.35  # PORT/NEWT;  tolf, Initial Trust Radius
1.0 1.0 1.0 1.0   #Atom1 Generated by pairhess
1.0 1.0 1.0 1.0   #Atom2 Generated by pairhess
1.0 1.0 1.0 1.0   #Atom3 Generated by pairhess
1.0 1.0 1.0 1.0   #Atom4 Generated by pairhess


Forces:

:FGL001:   1.ATOM -24.50050 0.0   -49.90500 total
forces
:FGL002:   2.ATOM  -4.85500 0.0-2.20550 total
forces
:FGL003:   3.ATOM -15.61600 0.0-4.22400 total
forces
:FGL004:   4.ATOM   6.77950 0.0-6.61650 total
forces
:FGL005:   5.ATOM   8.27900 0.0-2.91650 total
forces
:FGL006:   6.ATOM  33.61900 0.0   -40.47900 total
forces
:FGL007:   7.ATOM  10.18950 0.0-1.77650 total
forces
:FGL008:   8.ATOM  -0.70300 0.0-2.87200 total
forces
:FGL009:   9.ATOM   2.12850 0.057.39650 total
forces
:FGL010:  10.ATOM  23.29350 0.0   -34.33300 total
forces
:FGL011:  11.ATOM  -3.00250 0.0-1.03800 total
forces
:FGL012:  12.ATOM -22.00850 0.013.88050 total
forces
:FGL013:  13.ATOM -29.67400 0.045.14500 total
forces
:FGL014:  14.ATOM  16.14200 0.023.33700 total
forces


I would appreciate if anyone can tell me if I am doing anything wrong in
setting up the calculations.


Regards
Reza
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[Wien] Error in LAPW1

2012-05-31 Thread Reza Mahani

Hi,

I am a new user of Wien2k. I am trying to run some calculations in wien2k
11.1 but I got following error message in LAPW1 in the first cycle.

 'INILPW' - can't open unit:
10
 'INILPW' -filename:
/test.vectorup
 'INILPW' -  status: unknown  form:
unformatted
 'LAPW1' - INILPW aborted unsuccessfully.

I tried to look for the solution in the mailing list but it was not
helpful.
However, I could run the same job in another cluster before and it did work.
I was wondering if anybody could help me to solve this problem.

Regards
Reza
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[Wien] Problem with parallel LAPW1

[Wien] Problem with parallel LAPW1

[Wien] parallel installation problem in LAPW0

[Wien] parallel installation problem in LAPW0

[Wien] parallel installation problem in LAPW0

[Wien] Problem with minimization

[Wien] Error in LAPW1

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