Hi Robert, Many thanks! I will check that and keep you informed. Have a good day! Bing
-------------------------------------------- On Fri, 1/24/14, Robert Laskowski <rol...@ihpc.a-star.edu.sg> wrote: Subject: Re: [Wien] NMR calculations failed To: "A Mailing list for WIEN2k users" <wien@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 > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- ================================================== 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 This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you. _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
