date:20190109

Re: [Wien] Problems with hf and so

2019-01-09 Thread Mikhail Nestoklon

Thank you.
With these changes everything works as expected, including the combination of 
"-newklist" and "-redklist".

Sincerely yours,
Mikhail Nestoklon.


>Среда,  9 января 2019, 2:13 +03:00 от t...@theochem.tuwien.ac.at:
>
>Yes, one more bug. In calc_cnk.F, at line 156 replace
>
> weigh_redk(1:nboccmax,ikfr) = 
>weigh_redk_ibz(1:nboccmax,ikir)/dble(nkstarredkall(ikir))
>by
> weigh_redk(1:maxval(nbocc_redk_ibz),ikfr) = 
>weigh_redk_ibz(1:maxval(nbocc_redk_ibz),ikir)/dble(nkstarredkall(ikir))
>
>and at line 343
>
>   weigh_redk(1:nboccmax,ikfr) = 
>weigh_redk_ibz(1:nboccmax,ikir)/dble(nkstarredkall(ikir))
>by
>   weigh_redk(1:maxval(nbocc_redk_ibz),ikfr) = 
>weigh_redk_ibz(1:maxval(nbocc_redk_ibz),ikir)/dble(nkstarredkall(ikir))
>
>and recompile.
>
>Concerning the previous bug with -newklist, you HAVE to fix it
>as I mentioned, otherwise it may not work if -redklist is used
>(maybe it was also a problem for the present case).
>
>
>On Tuesday 2019-01-08 23:01, Mikhail Nestoklon wrote:
>
>>Date: Tue, 8 Jan 2019 23:01:03
>>From: Mikhail Nestoklon < nestok...@mail.ru >
>>Reply-To: A Mailing list for WIEN2k users < wien@zeus.theochem.tuwien.ac.at >
>>To: A Mailing list for WIEN2k users < wien@zeus.theochem.tuwien.ac.at >
>>Subject: Re: [Wien] Problems with hf and so
>>
>>Thank you for your reply.
>>The solution to the "-newklist" bug works (just to comment the line is also 
>>Ok).
>>
>>To better understand the "-redklist" bug, I recompiled the code with some 
>>debug flags on. The same GaAs example,
>>$ init_lapw -b -vxc 19
>>$ run_lapw
>>$ save_lapw -d PBE_min
>>$ init_hf_lapw    (choose 32 nband in GaAs.hf, 36 nband in GaAs.in1c, 
>>redklist with number of k for lapw1=6x6x6 number of k for hf =1x1x1 )
>>$ run_lapw -hf -redklist
>>$ save_lapw -d HSE_min
>>$ initso_lapw (everything default)
>>$ run_lapw -hf -so -redklist
>>
>>gives
>>"
>> LAPW0 END
>> LAPW0 END
>> LAPW1 END
>> LAPW2 END
>> CORE  END
>>forrtl: severe (408): fort: (2): Subscript #1 of the array WEIGH_REDK_IBZ has 
>>value 15 which is greater than the upper bound of 14
>>
>>Image  PC    Routine    Line    Source
>>     
>>hfc    00C5C0A0  Unknown   Unknown  Unknown
>>hfc    00562B85  calc_cnk_ 156  
>>calc_cnk_tmp_.F
>>hfc    00BA72F7  read_cnk_ 258  
>>read_cnk_tmp_.F
>>hfc    00B595C6  MAIN__ 26  hf.f
>>"
>>
>>
>>Sincerely yours,
>>Mikhail Nestoklon
>>
>>
>>
>>  Понедельник, 7 января 2019, 15:54 +03:00 от t...@theochem.tuwien.ac.at:
>>
>>  Hi,
>>
>>  Gavin is right, there is a bug. To fix the problem, you need
>>  at line 126 in read_weight.f to replace
>>   nk = nkibzall
>>  by
>>   if (newklist .eqv. .false.) then
>>     nk = nkibzall
>>   elseif (newklist .eqv. .true.) then
>>     nk = nkibzoldk
>>   endif
>>
>>  Concerning the other problem with -redklist, try it again. If it still
>>  occurs, then give the details of your procedure.
>>
>>  One unrelated thing:
>>  Use "save_lapw" when a calculation is finished to avoid to mix
>>  several different calculations in the same scf file.
>>
>>  Thanks for having reported the problem.
>>
>>  F. Tran
>>
>>  On Sunday 2019-01-06 22:05, Mikhail Nestoklon wrote:
>>
>>  >Date: Sun, 6 Jan 2019 22:05:12
>>  >From: Mikhail Nestoklon < nestok...@mail.ru >
>>  >Reply-To: A Mailing list for WIEN2k users < 
>> wien@zeus.theochem.tuwien.ac.at >
>>  >To: A Mailing list for WIEN2k users < wien@zeus.theochem.tuwien.ac.at >
>>  >Subject: [Wien] Problems with hf and so
>>  >
>>  >
>>  >Dear wien2k community,
>>  >In the new version of WIEN2k the hybrid functionals are compatible 
>> with spin-orbit.
>>  >However, using such combination I can not continue calculations after 
>> I change the k-mesh.
>>  >
>>  >As a minimal non-working example, to compute the GaAs (the .struct is 
>> fine, the band structure with e.g. mBJ is perfect, for
>>  >completeness it is in attachment) I am trying to
>>  >$ init_lapw -b -vxc 19 -rkmax 8
>>  >$ run_lapw
>>  >$ init_hf_lapw    (choose 32 nband in GaAs.hf, 36 nband in 
>> GaAs.in1c number of k =30 )
>>  >$ run_lapw -hf
>>  >$ initso_lapw (everything default)
>>  >$ run_lapw -hf -so
>>  >This works, but if I then follow UG 4.5.8 and
>>  >$ mv GaAs.klist_fbz GaAs.klist_fbz_old
>>  >$ mv GaAs.klist_ibz GaAs.klist_ibz_old
>>  >$ mv GaAs.outputkgenhf GaAs.outputkgenhf_old
>>  >$ run_kgenhf_lapw  (choose 300)
>>  >$ run_lapw -hf -so -newklist
>>  >The result is
>>  > LAPW0 END
>>  > LAPW0 END
>>  > LAPW1 END
>>  > LAPW2 END
>>  > CORE  END
>>  >error in read_weight: wrong case.weigh

[Wien] Possible clash between different libiomp5.so library file

2019-01-09 Thread Lawal Mohammed

Dear Developers and Users,
I am facing a problem and need your help.The issue is an error when I submitted 
a job on cluster machine. The error message is:  
Calculating Bismuthtest1 in /home/username/WIEN2k/Bismuthtest1on node5 with PID 
21645using WIEN2k_18.2 (Release 17/7/2018) in /software/wien2k-18.2
    start       (Thu Jan 10 09:48:12 CST 2019) with lapw0 (100/99 to go)
    cycle 1     (Thu Jan 10 09:48:12 CST 2019)  (100/99 to go)
>   lapw0  -p   (09:48:12) starting parallel lapw0 at Thu Jan 10 09:48:12 CST 
>2019 .machine0 : processorsrunning lapw0 in single mode0.022u 0.036s 
>0:00.08 62.5%     0+0k 0+56io 0pf+0werror: command   
>/software/wien2k-18.2/lapw0para lapw0.def   failed>   stop error
In the output file the error is:lapw0: relocation error: lapw0: symbol 
kmp_aligned_malloc, version VERSION not defined in file libiomp5.so with link 
time reference
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory
Many thanks to Gavin for pointing out that the error was due to clash between 
other libraries with the  Intel Fortran library. However, after I reported the 
issue, system admin confirmed that the environmental variables was okay. Any 
help to rectify this issue is highly appreciated.
I will provide addition information if needed.
Thanks alot for your time.With kind regards.
Lawal 

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Re: [Wien] Possible clash between different libiomp5.so library file

2019-01-09 Thread Laurence Marks

Try "ldd lapw0" to see what shared libraries are being used, then edit your
compilation options to do static compilation. Depending upon what compiler
your have the options will change; do "ifort --help | more" or "ifort
--help > Fort.txt" and read (or gfortran, etc).

At least for the non-mpi you can build lapw0 & others without any shared
libraries. I have never seen this fail, but it might.

On Wed, Jan 9, 2019, 19:58 Lawal Mohammed  Dear Developers and Users,
>
> I am facing a problem and need your help.
> The issue is an error when I submitted a job on cluster machine. The error
> message is:
>
> Calculating Bismuthtest1 in /home/username/WIEN2k/Bismuthtest1
> on node5 with PID 21645
> using WIEN2k_18.2 (Release 17/7/2018) in /software/wien2k-18.2
>
> start   (Thu Jan 10 09:48:12 CST 2019) with lapw0 (100/99 to go)
>
> cycle 1 (Thu Jan 10 09:48:12 CST 2019)  (100/99 to go)
>
> >   lapw0  -p   (09:48:12) starting parallel lapw0 at Thu Jan 10 09:48:12
> CST 2019
>  .machine0 : processors
> running lapw0 in single mode
> 0.022u 0.036s 0:00.08 62.5% 0+0k 0+56io 0pf+0w
> error: command   /software/wien2k-18.2/lapw0para lapw0.def   failed
> >   stop error
>
> In the output file the error is:
> lapw0: relocation error: lapw0: symbol kmp_aligned_malloc, version VERSION
> not defined in file libiomp5.so with link time reference
> grep: *scf1*: No such file or directory
> grep: lapw2*.error: No such file or directory
>
> Many thanks to Gavin for pointing out that the error was due to clash
> between other libraries with the  Intel Fortran library. However, after I
> reported the issue, system admin confirmed that the environmental variables
> was okay. Any help to rectify this issue is highly appreciated.
>
> I will provide addition information if needed.
>
> Thanks alot for your time.
> With kind regards.
>
>
> *Lawal *
>
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Re: [Wien] Possible clash between different libiomp5.so library file

2019-01-09 Thread Laurence Marks

N.B., This may be due to you loading different modules, if that is how your
cluster is setup. Check that the same was used for compilation & execution.

On Wed, Jan 9, 2019, 20:16 Laurence Marks  Try "ldd lapw0" to see what shared libraries are being used, then edit
> your compilation options to do static compilation. Depending upon what
> compiler your have the options will change; do "ifort --help | more" or
> "ifort --help > Fort.txt" and read (or gfortran, etc).
>
> At least for the non-mpi you can build lapw0 & others without any shared
> libraries. I have never seen this fail, but it might.
>
> On Wed, Jan 9, 2019, 19:58 Lawal Mohammed  wrote:
>
>> Dear Developers and Users,
>>
>> I am facing a problem and need your help.
>> The issue is an error when I submitted a job on cluster machine. The
>> error message is:
>>
>> Calculating Bismuthtest1 in /home/username/WIEN2k/Bismuthtest1
>> on node5 with PID 21645
>> using WIEN2k_18.2 (Release 17/7/2018) in /software/wien2k-18.2
>>
>> start   (Thu Jan 10 09:48:12 CST 2019) with lapw0 (100/99 to go)
>>
>> cycle 1 (Thu Jan 10 09:48:12 CST 2019)  (100/99 to go)
>>
>> >   lapw0  -p   (09:48:12) starting parallel lapw0 at Thu Jan 10 09:48:12
>> CST 2019
>>  .machine0 : processors
>> running lapw0 in single mode
>> 0.022u 0.036s 0:00.08 62.5% 0+0k 0+56io 0pf+0w
>> error: command   /software/wien2k-18.2/lapw0para lapw0.def   failed
>> >   stop error
>>
>> In the output file the error is:
>> lapw0: relocation error: lapw0: symbol kmp_aligned_malloc, version
>> VERSION not defined in file libiomp5.so with link time reference
>> grep: *scf1*: No such file or directory
>> grep: lapw2*.error: No such file or directory
>>
>> Many thanks to Gavin for pointing out that the error was due to clash
>> between other libraries with the  Intel Fortran library. However, after
>> I reported the issue, system admin confirmed that the environmental
>> variables was okay. Any help to rectify this issue is highly appreciated.
>>
>> I will provide addition information if needed.
>>
>> Thanks alot for your time.
>> With kind regards.
>>
>>
>> *Lawal *
>>
>
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Re: [Wien] Possible clash between different libiomp5.so library file

2019-01-09 Thread Lawal Mohammed

Thank you very much Prof. L. Mark,
"ldd lapw0" returned
linux-vdso.so.1 =>  (0x7fff3cfa7000)        libiomp5.so => 
/software/intel2015-1/composer_xe_2015.3.187/compiler/lib/intel64/libiomp5.so 
(0x2b8340b5f000)        libpthread.so.0 => /lib64/libpthread.so.0 
(0x2b8340e9f000)        libm.so.6 => /lib64/libm.so.6 (0x2b83410bf000)  
      libdl.so.2 => /lib64/libdl.so.2 (0x2b83413c7000)        libc.so.6 => 
/lib64/libc.so.6 (0x2b83415cf000)        /lib64/ld-linux-x86-64.so.2 
(0x2b8340937000)        libgcc_s.so.1 => /lib64/libgcc_s.so.1 
(0x2b8341997000)
The compilation and execution was done using composer_xe_2015.3.187, 
libiomp5.so seems to be in right directory. Please which part of compilation 
option should I edit, and I couldn't figure out what you mean by static 
compilation in this case. 
The system admin is interested, so I have already forward the link to this 
thread to him/them. 
With kind regards
Lawal 

On Thursday, January 10, 2019, 10:17:23 AM GMT+8, Laurence Marks 
 wrote:  

 Try "ldd lapw0" to see what shared libraries are being used, then edit your 
compilation options to do static compilation. Depending upon what compiler your 
have the options will change; do "ifort --help | more" or "ifort --help > 
Fort.txt" and read (or gfortran, etc).
At least for the non-mpi you can build lapw0 & others without any shared 
libraries. I have never seen this fail, but it might.

On Wed, Jan 9, 2019, 19:58 Lawal Mohammed    lapw0  -p   (09:48:12) starting parallel lapw0 at Thu Jan 10 09:48:12 CST 
>2019 .machine0 : processorsrunning lapw0 in single mode0.022u 0.036s 
>0:00.08 62.5%     0+0k 0+56io 0pf+0werror: command   
>/software/wien2k-18.2/lapw0para lapw0.def   failed>   stop error
In the output file the error is:lapw0: relocation error: lapw0: symbol 
kmp_aligned_malloc, version VERSION not defined in file libiomp5.so with link 
time reference
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory
Many thanks to Gavin for pointing out that the error was due to clash between 
other libraries with the  Intel Fortran library. However, after I reported the 
issue, system admin confirmed that the environmental variables was okay. Any 
help to rectify this issue is highly appreciated.
I will provide addition information if needed.
Thanks alot for your time.With kind regards.
Lawal

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Re: [Wien] Possible clash between different libiomp5.so library file

2019-01-09 Thread Laurence Marks

Read the ouput from "ifort --help", or "man ifort". Learn!

_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Wed, Jan 9, 2019, 23:21 Lawal Mohammed  Thank you very much Prof. L. Mark,
>
> "ldd lapw0" returned
>
> linux-vdso.so.1 =>  (0x7fff3cfa7000)
> libiomp5.so =>
> /software/intel2015-1/composer_xe_2015.3.187/compiler/lib/intel64/libiomp5.so
> (0x2b8340b5f000)
> libpthread.so.0 => /lib64/libpthread.so.0 (0x2b8340e9f000)
> libm.so.6 => /lib64/libm.so.6 (0x2b83410bf000)
> libdl.so.2 => /lib64/libdl.so.2 (0x2b83413c7000)
> libc.so.6 => /lib64/libc.so.6 (0x2b83415cf000)
> /lib64/ld-linux-x86-64.so.2 (0x2b8340937000)
> libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x2b8341997000)
>
> The compilation and execution was done using composer_xe_2015.3.187, 
> libiomp5.so
> seems to be in right directory. Please which part of compilation option
> should I edit, and I couldn't figure out what you mean by static
> compilation in this case.
>
> The system admin is interested, so I have already forward the link to this
> thread to him/them.
>
> With kind regards
>
>
> *Lawal *
>
>
> On Thursday, January 10, 2019, 10:17:23 AM GMT+8, Laurence Marks <
> l-ma...@northwestern.edu> wrote:
>
>
> Try "ldd lapw0" to see what shared libraries are being used, then edit
> your compilation options to do static compilation. Depending upon what
> compiler your have the options will change; do "ifort --help | more" or
> "ifort --help > Fort.txt" and read (or gfortran, etc).
>
> At least for the non-mpi you can build lapw0 & others without any shared
> libraries. I have never seen this fail, but it might.
>
> On Wed, Jan 9, 2019, 19:58 Lawal Mohammed  wrote:
>
> Dear Developers and Users,
>
> I am facing a problem and need your help.
> The issue is an error when I submitted a job on cluster machine. The error
> message is:
>
> Calculating Bismuthtest1 in /home/username/WIEN2k/Bismuthtest1
> on node5 with PID 21645
> using WIEN2k_18.2 (Release 17/7/2018) in /software/wien2k-18.2
>
> start   (Thu Jan 10 09:48:12 CST 2019) with lapw0 (100/99 to go)
>
> cycle 1 (Thu Jan 10 09:48:12 CST 2019)  (100/99 to go)
>
> >   lapw0  -p   (09:48:12) starting parallel lapw0 at Thu Jan 10 09:48:12
> CST 2019
>  .machine0 : processors
> running lapw0 in single mode
> 0.022u 0.036s 0:00.08 62.5% 0+0k 0+56io 0pf+0w
> error: command   /software/wien2k-18.2/lapw0para lapw0.def   failed
> >   stop error
>
> In the output file the error is:
> lapw0: relocation error: lapw0: symbol kmp_aligned_malloc, version VERSION
> not defined in file libiomp5.so with link time reference
> grep: *scf1*: No such file or directory
> grep: lapw2*.error: No such file or directory
>
> Many thanks to Gavin for pointing out that the error was due to clash
> between other libraries with the  Intel Fortran library. However, after I
> reported the issue, system admin confirmed that the environmental variables
> was okay. Any help to rectify this issue is highly appreciated.
>
> I will provide addition information if needed.
>
> Thanks alot for your time.
> With kind regards.
>
>
> *Lawal *
>
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> 
> SEARCH the MAILING-LIST at:
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> 
>
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Re: [Wien] Problems with hf and so

[Wien] Possible clash between different libiomp5.so library file

Re: [Wien] Possible clash between different libiomp5.so library file

Re: [Wien] Possible clash between different libiomp5.so library file

Re: [Wien] Possible clash between different libiomp5.so library file

Re: [Wien] Possible clash between different libiomp5.so library file

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