[Wien] ‘lapw2 -so’ hangs

[Peter Blaha]

You do not give the info for case.energysoup

energysoup and energysodn should be the same.
(case.energyup/dn could be larger because in lapw1 you may have a larger 
E-window (more eigenvalues) than in case.inso

Have you looked into case.outputso and case.inso ?

Do you get sufficient eigenvalues ?? Maybe E-max in case.inso is wrong??

On 11/07/2013 09:21 AM, Elias Assmann wrote:
> Hi List,
>
> I have two sp+SO calculations which are mostly identical, apart from
> the fact that the magnetization directions are different.  Both cases
> have worked fine, but now in one case, ‘lapw2’ does not finish.
>
> In the ‘output2’ file, RECPR says
>
>   generate new recprlist
>    KXMAX,KYMAX,KZMAX          17          17          15
>           3605 PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L)
>
>   nwav1,kn       11111        3605
>
> but then the k-vector list only runs from KVEC( 1) to KVEC( 3484).
>
> An ‘strace’ shows that ‘lapw2’ goes on to read the ‘energydum’ and
> ‘energyso’ files (fd 26 is ‘energydum’, 27 is ‘energysodn’; there is
> some seeking in between)
>
>    write(9, " Running LAPW2 in single process"..., 7926) = 7926
>    write(9, "       KVEC(       125) =    -4 "..., 7980) = 7980
>    …
>    read(27, "199.25000200.20750198.72842  0.2"..., 8192) = 8192
>    read(26, "   199.25000   200.20814   198.7"..., 8192) = 8192
>    …
>    read(27, "", 8192)                      = 0
>    lseek(26, 0, SEEK_CUR)                  = 5105419
>    lseek(26, -7859, SEEK_CUR)              = 5097560
>    lseek(26, 0, SEEK_SET)                  = 0
>    lseek(27, 0, SEEK_CUR)                  = 5163641
>    lseek(27, 0, SEEK_CUR)                  = 5163641
>    lseek(27, 0, SEEK_SET)                  = 0
>    mmap(NULL, 2338816, PROT_READ|PROT_WRITE, MAP_PRIVATE|MAP_ANONYMOUS,
> -1, 0) = 0x2b32cfd730
>    00
>    mmap(NULL, 2338816, PROT_READ|PROT_WRITE, MAP_PRIVATE|MAP_ANONYMOUS,
> -1, 0) = 0x2b32cffae0
>    00
>    mmap(NULL, 2338816, PROT_READ|PROT_WRITE, MAP_PRIVATE|MAP_ANONYMOUS,
> -1, 0) = 0x2b32d01e90
>    00
>    mmap(NULL, 2338816, PROT_READ|PROT_WRITE, MAP_PRIVATE|MAP_ANONYMOUS,
> -1, 0) = 0x2b32d04240
>    00
>    read(27, "199.25000200.20750198.72842  0.2"..., 8192) = 8192
>    read(26, "   199.25000   200.20814   198.7"..., 8192) = 8192
>    …
>    read(26, "956434490995     \n          50  "..., 8173) = 8173
>    read(26, "  37   1.97297910179952     \n   "..., 8184) = 8184
>    read(26, "  25   1.96075450056876     \n   "..., 8184) = 8184
>    read(26, "  13   1.96281528875338     \n   "..., 8184) = 3777
>    read(26, "", 8192)                      = 0
>
> EOF.  Now it opens a file containing error messages, but note that no
> message is printed.
>
>
> open("/opt/intel/Compiler/11.1/046/lib/intel64/locale/en_US/ifcore_msg.cat",
> O_RDONLY) = 4
>    fstat(4, {st_mode=S_IFREG|0664, st_size=30244, ...}) = 0
>    mmap(NULL, 30244, PROT_READ, MAP_PRIVATE, 4, 0) = 0x2b32d065f000
>    close(4)                                = 0
>
> Then it gets a SIGSEGV
>
>    --- SIGSEGV (Segmentation fault) @ 0 (0) ---
>    rt_sigreturn(0xb)                       = 47497226185184
>
> but it does not die (SIGSEGV was trapped earlier).  Instead, the last
> two lines are repeated ad infinitum.  This behavior occurs without
> parallelization, and whether I with ‘-fermi’, ‘-qtl’, or without those
> flags.
>
> This seems to be caused by an incomplete ‘energysodn’ file.  In the
> problematic case:
>
> $ wc Bi100.energy{dn,sodn,dum}
>     1421538  2903129 53209476 Bi100.energydn
> ->  136400   284967  5163641 Bi100.energysodn
>      673789  1407639 25506805 Bi100.energydum
>
> while in the case with the other magnetization direction:
>
> $ wc Bi010.energy{dn,sodn,dum}
>      1421538   2903129  53209476 Bi010.energydn
> ->   673786   1407624  25506619 Bi010.energysodn
>       673789   1407639  25506805 Bi010.energydum
>
> But I have no idea why this happens.  I have certainly tried “lapw0;
> lapw1; lapwso” several times, even with different ‘clm’s (from various
> saves).
>
> The ‘outputso’ files in both cases run up to “K=12008”, and prints
> “TOTAL NUMBER OF K-POINTS:       12008” at the end.
>
> Any pointers?
>
>
>      Elias
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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