[Wien] NMR calculations failed
Bing Zhou
luxunca at yahoo.ca
Sat Jan 25 04:20:36 CET 2014
Hi Robert,
Many thanks! I will check that and keep you informed.
Have a good day!
Bing
--------------------------------------------
On Fri, 1/24/14, Robert Laskowski <rolask at ihpc.a-star.edu.sg> wrote:
Subject: Re: [Wien] NMR calculations failed
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Received: Friday, January 24, 2014, 8:49 AM
Hi,
hard to say anything with this output. an you
recompile with -check and see
how it
runs.
regards
Robert
On 24 January 2014 PM 3:02:12 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/libm
> kl_intel_ lp64.so
>
2ae754596000-2ae754796000 ---p 005d2000 00:14 53747059
>
/global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libm
> kl_intel_ lp64.so
>
2ae754796000-2ae7547a5000 rw-p 005d2000 00:14 53747059
>
/global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libm
> kl_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/libm
> kl_intel_ thread.so
>
2ae7554ce000-2ae7556ce000 ---p 00d24000 00:14 53747063
>
/global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libm
> kl_intel_ thread.so
>
2ae7556ce000-2ae755826000 rw-p 00d24000 00:14 53747063
>
/global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libm
> kl_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/libm
> kl_core.s o
>
2ae756672000-2ae756871000 ---p 00e48000 00:14 53747048
>
/global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libm
> kl_core.s o
>
2ae756871000-2ae756885000 rw-p 00e47000 00:14 53747048
>
/global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libm
> kl_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/intel64
> /libiomp5 .so
>
2ae75697b000-2ae756b7a000 ---p 000cc000 00:14 53491637
>
/global/software/intel2012/composer_xe_2011_sp1.11.339/compiler/lib/intel64
> /libiomp5 .so
>
2ae756b7a000-2ae756b84000 rw-p 000cb000 00:14 53491637
>
/global/software/intel2012/composer_xe_2011_sp1.11.339/compiler/lib/intel64
> /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/libm
> kl_mc3.so 2ae773f3c000-2ae77413b000 ---p
01bac000 00:14 53747067
>
>
/global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libm
> kl_mc3.so 2ae77413b000-2ae774191000 rw-p
01bab000 00:14 53747067
>
>
/global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libm
> kl_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
=================================================
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