[Wien] fail in meta-GGA
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon May 25 07:08:52 CEST 2009
Did you read and follow the UG (search for "meta")
Meta-GGA PKZB (Perdew et al. 1999). You must have a
case.inm vresp file (cp case.inm case.inm vresp and set
PRATT-mixing with mixing factor 0.5 and NORM = NO). To generate
the required files (case.vresp* for this option run one scf cycle
with PBE (indxc=13) after you created case.inm vresp and change
indxc to 12 afterwards. In addition you must use very large IFFT
parameters, but even so it might be numerically unstable.
lilonghua schrieb:
> Hi,
> I'm trying meta-GGA (12) to calculate PbTe (B1). first do a regular run_lapw; then cp case.inm case.inm_vresp; x mixer_vresp, a case.vrespsum is ok; change lxoct? to 12 in case.in0 and GMAX to 24 in case.in2; finally, run_lapw. It is right? But the lapw0 failed. It seems several people have such problems. But they failed in a regular scf. I export MALLOC_CHECK_=0 in ~/.bashrc, and lapw0 seems ok! but after mixer, it said "grep: B1.outputvrespm: No such file or directory". can some body tell me why? thanks.
>
> *** glibc detected *** /cluster/wien2k_08/lapw0: double free or corruption (out): 0x00000000120b5bc0 ***
> ======= Backtrace: =========
> /lib64/libc.so.6[0x368aa6f444]
> /lib64/libc.so.6(cfree+0x8c)[0x368aa72a6c]
> /cluster/wien2k_08/lapw0[0xda99c5]
> /cluster/wien2k_08/lapw0[0xda992e]
> /cluster/wien2k_08/lapw0[0x46ce9e]
> /cluster/wien2k_08/lapw0[0x432d27]
> /cluster/wien2k_08/lapw0[0x41140a]
> /lib64/libc.so.6(__libc_start_main+0xf4)[0x368aa1d8a4]
> /cluster/wien2k_08/lapw0[0x41132d]
> ======= Memory map: ========
> 00400000-00e9d000 r-xp 00000000 08:06 2310846 /cluster/wien2k_08/lapw0
> 0109d000-010b3000 rwxp 00a9d000 08:06 2310846 /cluster/wien2k_08/lapw0
> 010b3000-0d3c9000 rwxp 010b3000 00:00 0
> 12038000-120c5000 rwxp 12038000 00:00 0
> 368a600000-368a61a000 r-xp 00000000 08:06 2441089 /lib64/ld-2.5.so
> 368a819000-368a81a000 r-xp 00019000 08:06 2441089 /lib64/ld-2.5.so
> 368a81a000-368a81b000 rwxp 0001a000 08:06 2441089 /lib64/ld-2.5.so
> 368aa00000-368ab46000 r-xp 00000000 08:06 2441090 /lib64/libc-2.5.so
> 368ab46000-368ad46000 ---p 00146000 08:06 2441090 /lib64/libc-2.5.so
> 368ad46000-368ad4a000 r-xp 00146000 08:06 2441090 /lib64/libc-2.5.so
> 368ad4a000-368ad4b000 rwxp 0014a000 08:06 2441090 /lib64/libc-2.5.so
> 368ad4b000-368ad50000 rwxp 368ad4b000 00:00 0
> 368ae00000-368ae82000 r-xp 00000000 08:06 2441097 /lib64/libm-2.5.so
> 368ae82000-368b081000 ---p 00082000 08:06 2441097 /lib64/libm-2.5.so
> 368b081000-368b082000 r-xp 00081000 08:06 2441097 /lib64/libm-2.5.so
> 368b082000-368b083000 rwxp 00082000 08:06 2441097 /lib64/libm-2.5.so
> 368b200000-368b202000 r-xp 00000000 08:06 2441091 /lib64/libdl-2.5.so
> 368b202000-368b402000 ---p 00002000 08:06 2441091 /lib64/libdl-2.5.so
> 368b402000-368b403000 r-xp 00002000 08:06 2441091 /lib64/libdl-2.5.so
> 368b403000-368b404000 rwxp 00003000 08:06 2441091 /lib64/libdl-2.5.so
> 368b600000-368b615000 r-xp 00000000 08:06 2441092 /lib64/libpthread-2.5.so
> 368b615000-368b814000 ---p 00015000 08:06 2441092 /lib64/libpthread-2.5.so
> 368b814000-368b815000 r-xp 00014000 08:06 2441092 /lib64/libpthread-2.5.so
> 368b815000-368b816000 rwxp 00015000 08:06 2441092 /lib64/libpthread-2.5.so
> 368b816000-368b81a000 rwxp 368b816000 00:00 0
> 369ac00000-369ac0d000 r-xp 00000000 08:06 2441099 /lib64/libgcc_s-4.1.2-20070626.so.1
> 369ac0d000-369ae0d000 ---p 0000d000 08:06 2441099 /lib64/libgcc_s-4.1.2-20070626.so.1
> 369ae0d000-369ae0e000 rwxp 0000d000 08:06 2441099 /lib64/libgcc_s-4.1.2-20070626.so.1
> 2aaaaaaab000-2aaaaaaac000 rwxp 2aaaaaaab000 00:00 0
> 2aaaaaac0000-2aaaaaac1000 rwxp 2aaaaaac0000 00:00 0
> 2aaaaaac1000-2aaaab11a000 r-xp 00000000 08:06 3747662 /opt/intel/mkl/9.1.023/lib/em64t/libmkl_lapack.so
> 2aaaab11a000-2aaaab219000 ---p 00659000 08:06 3747662 /opt/intel/mkl/9.1.023/lib/em64t/libmkl_lapack.so
> 2aaaab219000-2aaaab224000 rwxp 00658000 08:06 3747662 /opt/intel/mkl/9.1.023/lib/em64t/libmkl_lapack.so
> 2aaaab224000-2aaaab27d000 r-xp 00000000 08:06 3747654 /opt/intel/mkl/9.1.023/lib/em64t/libguide.so
> 2aaaab27d000-2aaaab37c000 ---p 00059000 08:06 3747654 /opt/intel/mkl/9.1.023/lib/em64t/libguide.so
> 2aaaab37c000-2aaaab380000 rwxp 00058000 08:06 3747654 /opt/intel/mkl/9.1.023/lib/em64t/libguide.so
> 2aaaab380000-2aaaab387000 rwxp 2aaaab380000 00:00 0
> 2aaaab387000-2aaaab418000 r-xp 00000000 08:06 3747669 /opt/intel/mkl/9.1.023/lib/em64t/libvml.so
> 2aaaab418000-2aaaab518000 ---p 00091000 08:06 3747669 /opt/intel/mkl/9.1.023/lib/em64t/libvml.so
> 2aaaab518000-2aaaab51b000 rwxp 00091000 08:06 3747669 /opt/intel/mkl/9.1.023/lib/em64t/libvml.so
> 2aaaab51b000-2aaab53e4000 rwxp 2aaaab51b000 00:00 0
> 2aaab8000000-2aaab8021000 rwxp 2aaab8000000 00:00 0
> 2aaab8021000-2aaabc000000 ---p 2aaab8021000 00:00 0
> 7fffd97b6000-7fffd97d1000 rwxp 7fffd97b6000 00:00 0 [stack]
> ffffffffff600000-ffffffffffe00000 ---p 00000000 00:00 0 [vdso]
> forrtl: error (76): IOT trap signal
>
> --------------
> lilonghua
> 2009-05-25
>
>
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--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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