[Wien] the current integration for NMR calculation failed

Robert Laskowski rolask at ihpc.a-star.edu.sg
Wed Sep 24 02:57:10 CEST 2014 

Hi,

it says it is crashing in mode current. It is hard to say anything, I would check memory consumption, what is in output_current_??,
eventually recompile with -check and run again.

regards

Robert



On 23 September 2014 PM 5:05:10 Bing Zhou wrote:
> Dear all,
> The current integration for NMR calculation of boric acid kept failed with the following information, how can I fix it?
> Thank you in advance!
> Bing
>
>  EXECUTING:     /global/software/wien2k-13-2/bin/nmrc -case boric-acid -mode current    -green         -scratch /scratch/       -noco
>
> *** glibc detected *** /global/software/wien2k-13-2/bin/nmrc: realloc(): invalid pointer: 0x000000000124e7b0 ***
> ======= Backtrace: =========
> /lib64/libc.so.6[0x36e9076166]
> /lib64/libc.so.6(realloc+0x2e2)[0x36e907bfd2]
> /global/software/wien2k-13-2/bin/nmrc[0x4d3406]
> /global/software/wien2k-13-2/bin/nmrc[0x4ad6ff]
> /global/software/wien2k-13-2/bin/nmrc[0x4c5bc4]
> /global/software/wien2k-13-2/bin/nmrc[0x42ae0a]
> /global/software/wien2k-13-2/bin/nmrc[0x446625]
> /global/software/wien2k-13-2/bin/nmrc[0x40ff92]
> /global/software/wien2k-13-2/bin/nmrc[0x402cac]
> /lib64/libc.so.6(__libc_start_main+0xfd)[0x36e901ed1d]
> /global/software/wien2k-13-2/bin/nmrc[0x402ba9]
> ======= Memory map: ========
> 00400000-005ae000 r-xp 00000000 00:15 33556202                           /global/software/wien2k-13-2/bin/nmrc
> 007ae000-007c7000 rw-p 001ae000 00:15 33556202                           /global/software/wien2k-13-2/bin/nmrc
> 007c7000-007fe000 rw-p 00000000 00:00 0
> 01204000-01268000 rw-p 00000000 00:00 0                                  [heap]
> 36e8800000-36e8820000 r-xp 00000000 08:03 523695                         /lib64/ld-2.12.so
> 36e8a1f000-36e8a20000 r--p 0001f000 08:03 523695                         /lib64/ld-2.12.so
> 36e8a20000-36e8a21000 rw-p 00020000 08:03 523695                         /lib64/ld-2.12.so
> 36e8a21000-36e8a22000 rw-p 00000000 00:00 0
> 36e8c00000-36e8c83000 r-xp 00000000 08:03 523713                         /lib64/libm-2.12.so
> 36e8c83000-36e8e82000 ---p 00083000 08:03 523713                         /lib64/libm-2.12.so
> 36e8e82000-36e8e83000 r--p 00082000 08:03 523713                         /lib64/libm-2.12.so
> 36e8e83000-36e8e84000 rw-p 00083000 08:03 523713                         /lib64/libm-2.12.so
> 36e9000000-36e918b000 r-xp 00000000 08:03 523696                         /lib64/libc-2.12.so
> 36e918b000-36e938a000 ---p 0018b000 08:03 523696                         /lib64/libc-2.12.so
> 36e938a000-36e938e000 r--p 0018a000 08:03 523696                         /lib64/libc-2.12.so
> 36e938e000-36e938f000 rw-p 0018e000 08:03 523696                         /lib64/libc-2.12.so
> 36e938f000-36e9394000 rw-p 00000000 00:00 0
> 36e9400000-36e9402000 r-xp 00000000 08:03 523702                         /lib64/libdl-2.12.so
> 36e9402000-36e9602000 ---p 00002000 08:03 523702                         /lib64/libdl-2.12.so
> 36e9602000-36e9603000 r--p 00002000 08:03 523702                         /lib64/libdl-2.12.so
> 36e9603000-36e9604000 rw-p 00003000 08:03 523702                         /lib64/libdl-2.12.so
> 36e9800000-36e9817000 r-xp 00000000 08:03 523697                         /lib64/libpthread-2.12.so
> 36e9817000-36e9a17000 ---p 00017000 08:03 523697                         /lib64/libpthread-2.12.so
> 36e9a17000-36e9a18000 r--p 00017000 08:03 523697                         /lib64/libpthread-2.12.so
> 36e9a18000-36e9a19000 rw-p 00018000 08:03 523697                         /lib64/libpthread-2.12.so
> 36e9a19000-36e9a1d000 rw-p 00000000 00:00 0
> 36ea800000-36ea816000 r-xp 00000000 08:03 523726                         /lib64/libgcc_s-4.4.7-20120601.so.1
> 36ea816000-36eaa15000 ---p 00016000 08:03 523726                         /lib64/libgcc_s-4.4.7-20120601.so.1
> 36eaa15000-36eaa16000 rw-p 00015000 08:03 523726                         /lib64/libgcc_s-4.4.7-20120601.so.1
> 2b1aaeb9f000-2b1aaeba1000 rw-p 00000000 00:00 0
> 2b1aaeba1000-2b1aaed36000 r-xp 00000000 00:15 23068700                   /global/software/fftw-3.3.3-intel12-mpi/lib/libfftw3.so.3.3.2
> 2b1aaed36000-2b1aaef36000 ---p 00195000 00:15 23068700                   /global/software/fftw-3.3.3-intel12-mpi/lib/libfftw3.so.3.3.2
> 2b1aaef36000-2b1aaef42000 rw-p 00195000 00:15 23068700                   /global/software/fftw-3.3.3-intel12-mpi/lib/libfftw3.so.3.3.2
> 2b1aaef42000-2b1aaf514000 r-xp 00000000 00:15 20979783                   /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_lp64.so
> 2b1aaf514000-2b1aaf714000 ---p 005d2000 00:15 20979783                   /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_lp64.so
> 2b1aaf714000-2b1aaf723000 rw-p 005d2000 00:15 20979783                   /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_lp64.so
> 2b1aaf723000-2b1aaf728000 rw-p 00000000 00:00 0
> 2b1aaf728000-2b1ab044c000 r-xp 00000000 00:15 20979787                   /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_thread.so
> 2b1ab044c000-2b1ab064c000 ---p 00d24000 00:15 20979787                   /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_thread.so
> 2b1ab064c000-2b1ab07a4000 rw-p 00d24000 00:15 20979787                   /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_thread.so
> 2b1ab07a4000-2b1ab07a8000 rw-p 00000000 00:00 0
> 2b1ab07a8000-2b1ab15f0000 r-xp 00000000 00:15 20979772                   /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_core.so
> 2b1ab15f0000-2b1ab17ef000 ---p 00e48000 00:15 20979772                   /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_core.so
> 2b1ab17ef000-2b1ab1803000 rw-p 00e47000 00:15 20979772                   /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_core.so
> 2b1ab1803000-2b1ab1813000 rw-p 00000000 00:00 0
> 2b1ab182d000-2b1ab182e000 rw-p 00000000 00:00 0
> 2b1ab182e000-2b1ab18fa000 r-xp 00000000 00:15 20864625                   /global/software/intel2012/composer_xe_2011_sp1.11.339/compiler/lib/intel64/libiomp5.so
> 2b1ab18fa000-2b1ab1af9000 ---p 000cc000 00:15 20864625                   /global/software/intel2012/composer_xe_2011_sp1.11.339/compiler/lib/intel64/libiomp5.so
> 2b1ab1af9000-2b1ab1b03000 rw-p 000cb000 00:15 20864625                   /global/software/intel2012/composer_xe_2011_sp1.11.339/compiler/lib/intel64/libiomp5.so
> 2b1ab1b03000-2b1ab839b000 rw-p 00000000 00:00 0
> 7fffc5ccf000-7fffc5ce5000 rw-p 00000000 00:00 0                          [stack]
> 7fffc5dff000-7fffc5e00000 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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