[Wien] NMR calculations failed

[Gavin Abo]

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/libmkl_intel_
> lp64.so
> 2ae754596000-2ae754796000 ---p 005d2000 00:14 53747059                   /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_
> lp64.so
> 2ae754796000-2ae7547a5000 rw-p 005d2000 00:14 53747059                   /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_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/libmkl_intel_
> thread.so
> 2ae7554ce000-2ae7556ce000 ---p 00d24000 00:14 53747063                   /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_intel_
> thread.so
> 2ae7556ce000-2ae755826000 rw-p 00d24000 00:14 53747063                   /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_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/libmkl_core.s
> o
> 2ae756672000-2ae756871000 ---p 00e48000 00:14 53747048                   /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_core.s
> o
> 2ae756871000-2ae756885000 rw-p 00e47000 00:14 53747048                   /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_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/libmkl_mc3.so
> 2ae773f3c000-2ae77413b000 ---p 01bac000 00:14 53747067                   /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_mc3.so
> 2ae77413b000-2ae774191000 rw-p 01bab000 00:14 53747067                   /global/software/intel2012/composer_xe_2011_sp1.11.339/mkl/lib/intel64/libmkl_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