[Beowulf] g03 and centos 3.6

Mike Davis jmdavis1 at vcu.edu
Thu Jun 8 15:22:27 EDT 2006


Hey Everyone,

I asked back in January about G03 running on platforms other than SuSe. 
Thanks to everyone who responded. Now I'm trying to compile G03 D02 with 
pgi 6 on Centos 3.5.

The good news is that it compiles. It generates the needed 80 .exe 
files. G03 generates output.

The bad news is that every run fails at the same point.


IExCor=   0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
  ScaDFX=  1.000000  1.000000  1.000000  1.000000
  IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
  NAtoms=   40 NActive=   40 NUniq=   40 SFac= 7.50D-01 NAtFMM=   80 
NAOKFM=F Big=F
  Leave Link  301 at Thu Jun  8 15:06:59 2006, MaxMem=   20000000 cpu: 
      0.0
  (Enter /usr/global/g03/l302.exe)
  NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD= 
      1
          NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
  One-electron integrals computed using PRISM.



After that nothing... Below is an strace.


strace:

[pid 10461] write(1, " One-electron integrals computed"..., 46) = 46
[pid 10461] --- SIGSEGV (Segmentation fault) @ 0 (0) ---
Process 10460 resumed
Process 10461 detached
<... wait4 resumed> [{WIFSIGNALED(s) && WTERMSIG(s) == SIGSEGV}], 0, 
NULL) = 10461
rt_sigaction(SIGINT, {SIG_DFL}, NULL, 8) = 0
rt_sigaction(SIGQUIT, {SIG_DFL}, NULL, 8) = 0
rt_sigprocmask(SIG_SETMASK, [RTMIN], NULL, 8) = 0
--- SIGCHLD (Child exited) @ 0 (0) ---
stat("/home/jmdavis/Gau-10460.inp", {st_mode=S_IFREG|0664, st_size=3980, 
...}) = 0
unlink("/home/jmdavis/Gau-10460.inp")   = 0
munmap(0x2a9566d000, 4096)              = 0
exit_group(1)                           = ?

David Hibbs in Australia was having a similar problem but I can't find 
any answers to his query.


Mike Davis
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