[Wien] NMR calculations failed

Peter Blaha pblaha at theochem.tuwien.ac.at
Mon Jan 27 10:14:48 CET 2014 

Dear users,

Robert has further developed the NMR module (and it is constantly 
further improved, eg. to allow Knight shift calculations).
For these reasons, the version on the net is still the original (old) 
WIEN2k_13 version, where we know that they contain certain bugs 
(anisotropy,...) and inaccuracies (suszeptibilities).

I'll try to bring up a temporary version as soon as possible, which has 
fixed all know problems. Eventually without much documentation ....

I'll announce it in the mailing list once it is updated.


On 01/27/2014 08:58 AM, Robert Laskowski wrote:
> Hi,
>
> I would advice to update the SRC_NMR. Such things like that should be gone in
> the current version.
>
> regards
>
> Robert
>
>
>
> On 27 January 2014 PM 3:50:53 Gavin Abo wrote:
>> It may or may not be related to the problem, but it looks like after it
>> prints the line
>>
>> k-point    1 ... done,  timings (fopv, cs,ci, tot):   4935.04    359.16
>> 111.30   5407.25
>>
>> in SRC_nmr/make_current.frc of Wien2k 13.1, it has the following two
>> lines (201 and 203)
>>
>>                 deallocate(weigh,evec,gvec,ene)
>>
>> totmemcon=totmemcon-size(evec)*rcmemfac-size(gvec)*imemfac
>>
>> These lines run just fine (at least on my system) with gfortran and
>> ifort.  However, it seems strange to me that evec and gvec are being
>> used after they have just been deallocated.
>>
>> On 1/24/2014 12:02 AM, Bing Zhou wrote:
>>> Dear all,
>>> I can run "x_nmr_lapw" successfully, however, after run "x_nmr_lapw
>>> -noinit -emin -0.45 -emax 0.0033", it crashed and I encountered the
>>> following error, could you please help me fix it? Thank you in advance!
>>> Bing
>>>
>>> EXECUTING:     /global/software/wien2k-13/bin/nmr -case probertite-opt-DOS
>>> -mode current    -green    -emin -0.45 -emax 0.0033   -nocore -scratch
>>> /scratch/>
>>>         -noco
>>>
>>> k-point    1 ... done,  timings (fopv, cs,ci, tot):   4935.04    359.16
>>> 111.30   5407.25 *** glibc detected ***
>>> /global/software/wien2k-13/bin/nmr: double free or corruption (!prev):
>>> 0x0000000000cd4e90 *** ======= Backtrace: =========
>>> /lib64/libc.so.6[0x3df14760e6]
>>> /lib64/libc.so.6[0x3df1478c13]
>>> /global/software/wien2k-13/bin/nmr[0x4cab2c]
>>> /global/software/wien2k-13/bin/nmr[0x473870]
>>> /global/software/wien2k-13/bin/nmr[0x46970b]
>>> /global/software/wien2k-13/bin/nmr[0x4454b0]
>>> /global/software/wien2k-13/bin/nmr[0x410c7f]
>>> /global/software/wien2k-13/bin/nmr[0x403b2c]
>>> /lib64/libc.so.6(__libc_start_main+0xfd)[0x3df141ecdd]
>>> /global/software/wien2k-13/bin/nmr[0x403a29]
>>> ======= Memory map: ========
>>> 00400000-005a3000 r-xp 00000000 00:14 72801963
>>> /global/software/wien2k-13/bin/nmr 007a3000-007ba000 rw-p 001a3000 00:14
>>> 72801963                           /global/software/wien2k-13/bin/nmr
>>> 007ba000-007f1000 rw-p 00000000 00:00 0
>>> 00c9a000-06f33000 rw-p 00000000 00:00 0
>>> [heap] 3df0c00000-3df0c20000 r-xp 00000000 08:03 1057202
>>>        /lib64/ld-2.12.so 3df0e1f000-3df0e20000 r--p 0001f000 08:03 1057202
>>>                         /lib64/ld-2.12.so 3df0e20000-3df0e21000 rw-p
>>> 00020000 08:03 1057202                        /lib64/ld-2.12.so
>>> 3df0e21000-3df0e22000 rw-p 00000000 00:00 0
>>> 3df1000000-3df1083000 r-xp 00000000 08:03 1057234
>>> /lib64/libm-2.12.so 3df1083000-3df1282000 ---p 00083000 08:03 1057234
>>>                     /lib64/libm-2.12.so 3df1282000-3df1283000 r--p
>>> 00082000 08:03 1057234                        /lib64/libm-2.12.so
>>> 3df1283000-3df1284000 rw-p 00083000 08:03 1057234
>>> /lib64/libm-2.12.so 3df1400000-3df158a000 r-xp 00000000 08:03 1057203
>>>                     /lib64/libc-2.12.so 3df158a000-3df1789000 ---p
>>> 0018a000 08:03 1057203                        /lib64/libc-2.12.so
>>> 3df1789000-3df178d000 r--p 00189000 08:03 1057203
>>> /lib64/libc-2.12.so 3df178d000-3df178e000 rw-p 0018d000 08:03 1057203
>>>                     /lib64/libc-2.12.so 3df178e000-3df1793000 rw-p
>>> 00000000 00:00 0
>>> 3df1800000-3df1802000 r-xp 00000000 08:03 1057209
>>> /lib64/libdl-2.12.so 3df1802000-3df1a02000 ---p 00002000 08:03 1057209
>>>                      /lib64/libdl-2.12.so 3df1a02000-3df1a03000 r--p
>>> 00002000 08:03 1057209                        /lib64/libdl-2.12.so
>>> 3df1a03000-3df1a04000 rw-p 00003000 08:03 1057209
>>> /lib64/libdl-2.12.so 3df1c00000-3df1c17000 r-xp 00000000 08:03 1057204
>>>                      /lib64/libpthread-2.12.so 3df1c17000-3df1e17000 ---p
>>> 00017000 08:03 1057204                        /lib64/libpthread-2.12.so
>>> 3df1e17000-3df1e18000 r--p 00017000 08:03 1057204
>>> /lib64/libpthread-2.12.so 3df1e18000-3df1e19000 rw-p 00018000 08:03
>>> 1057204                        /lib64/libpthread-2.12.so
>>> 3df1e19000-3df1e1d000 rw-p 00000000 00:00 0
>>> 3df2c00000-3df2c16000 r-xp 00000000 08:03 1057222
>>> /lib64/libgcc_s-4.4.7-20120601.so.1 3df2c16000-3df2e15000 ---p 00016000
>>> 08:03 1057222                        /lib64/libgcc_s-4.4.7-20120601.so.1
>>> 3df2e15000-3df2e16000 rw-p 00015000 08:03 1057222
>>> /lib64/libgcc_s-4.4.7-20120601.so.1 2ae753c21000-2ae753c23000 rw-p
>>> 00000000 00:00 0
>>> 2ae753c23000-2ae753db8000 r-xp 00000000 00:14 51680799
>>> /global/software/fftw-3.3.3-intel12-mpi/lib/libfftw3.so.3.3.2
>>> 2ae753db8000-2ae753fb8000 ---p 00195000 00:14 51680799
>>> /global/software/fftw-3.3.3-intel12-mpi/lib/libfftw3.so.3.3.2
>>> 2ae753fb8000-2ae753fc4000 rw-p 00195000 00:14 51680799
>>> /global/software/fftw-3.3.3-intel12-mpi/lib/libfftw3.so.3.3.2
>>> 2ae753fc4000-2ae754596000 r-xp 00000000 00:14 53747059
>>> /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/li
>>> bmkl_intel_ lp64.so
>>> 2ae754596000-2ae754796000 ---p 005d2000 00:14 53747059
>>> /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/li
>>> bmkl_intel_ lp64.so
>>> 2ae754796000-2ae7547a5000 rw-p 005d2000 00:14 53747059
>>> /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/li
>>> bmkl_intel_ lp64.so
>>> 2ae7547a5000-2ae7547aa000 rw-p 00000000 00:00 0
>>> 2ae7547aa000-2ae7554ce000 r-xp 00000000 00:14 53747063
>>> /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/li
>>> bmkl_intel_ thread.so
>>> 2ae7554ce000-2ae7556ce000 ---p 00d24000 00:14 53747063
>>> /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/li
>>> bmkl_intel_ thread.so
>>> 2ae7556ce000-2ae755826000 rw-p 00d24000 00:14 53747063
>>> /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/li
>>> bmkl_intel_ thread.so
>>> 2ae755826000-2ae75582a000 rw-p 00000000 00:00 0
>>> 2ae75582a000-2ae756672000 r-xp 00000000 00:14 53747048
>>> /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/li
>>> bmkl_core.s o
>>> 2ae756672000-2ae756871000 ---p 00e48000 00:14 53747048
>>> /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/li
>>> bmkl_core.s o
>>> 2ae756871000-2ae756885000 rw-p 00e47000 00:14 53747048
>>> /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/li
>>> bmkl_core.s o
>>> 2ae756885000-2ae756895000 rw-p 00000000 00:00 0
>>> 2ae7568ae000-2ae7568af000 rw-p 00000000 00:00 0
>>> 2ae7568af000-2ae75697b000 r-xp 00000000 00:14 53491637
>>> /global/software/intel2012/composer_xe_2011_sp1.11.339/compiler/lib/intel
>>> 64/libiomp5 .so
>>> 2ae75697b000-2ae756b7a000 ---p 000cc000 00:14 53491637
>>> /global/software/intel2012/composer_xe_2011_sp1.11.339/compiler/lib/intel
>>> 64/libiomp5 .so
>>> 2ae756b7a000-2ae756b84000 rw-p 000cb000 00:14 53491637
>>> /global/software/intel2012/composer_xe_2011_sp1.11.339/compiler/lib/intel
>>> 64/libiomp5 .so
>>> 2ae756b84000-2ae772390000 rw-p 00000000 00:00 0
>>> 2ae772390000-2ae773f3c000 r-xp 00000000 00:14 53747067
>>> /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/li
>>> bmkl_mc3.so 2ae773f3c000-2ae77413b000 ---p 01bac000 00:14 53747067
>>>
>>> /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/li
>>> bmkl_mc3.so 2ae77413b000-2ae774191000 rw-p 01bab000 00:14 53747067
>>>
>>> /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/li
>>> bmkl_mc3.so 2ae774191000-2ae789cf9000 rw-p 00000000 00:00 0
>>> 2ae78b685000-2ae83e300000 rw-p 00000000 00:00 0
>>> 7fffe5d12000-7fffe5d9a000 rw-p 00000000 00:00 0
>>> [stack] 7fffe5dff000-7fffe5e00000 r-xp 00000000 00:00 0
>>>         [vdso] ffffffffff600000-ffffffffff601000 r-xp 00000000 00:00 0
>>>               [vsyscall] Abort
>>>
>>> stop error
>>
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> --
> ==================================================
> Dr. Robert Laskowski
>
> Senior Scientist, Materials Science & Engineering Department
> Institute of High Performance Computing, A*STAR
> 1 Fusionopolis Way, #16-16, Connexis, Singapore 138632
> Tel(Off): +65. 64191493     Fax: +65. 64632536
> =================================================
>
> IHPC Values  ::  Impact   ::   Honesty   ::   Performance   ::   Co-operation
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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