[molpro-user] MolPro Crashes in CCSD(t) routine

[Neeraj Rai]

Hello,

   I am running a CCSD(t) job but it crashes when it gets to the point of
calculating triples. From the messages it seems like it is getting killed,
probably trying to access more memory than requested by -m command.   I have
cut and pasted last part of the output.. The node I am running it has 8
cores and 15Gb memory.

uname -a
Linux login2 2.6.16.60-0.39.3-smp #1 SMP Mon May 11 11:46:34 UTC 2009 x86_64
x86_64 x86_64 GNU/Linux

 CCSD(T)     terms to be evaluated (factor= 1.000)



 Number of core orbitals:           5 (   5 )
 Number of closed-shell orbitals:  16 (  16 )
 Number of external orbitals:     369 ( 369 )

 Molecular orbitals read from record     2101.2  Type=RHF/CANONICAL (state
1.1)

 Number of N-1 electron functions:              16
 Number of N-2 electron functions:             136
 Number of singly external CSFs:              5904
 Number of doubly external CSFs:          17431560
 Total number of CSFs:                    17437465

 Length of J-op  integral file:               0.00 MB
 Length of K-op  integral file:              10.47 MB
 Length of 3-ext integral record:             0.00 MB

 Memory could be reduced to 972.8 Mword without degradation in triples
tmp =
/home/xe2/rain/pdir//soft/molpro/molpro2008/bin/molprop_2008_1_Linux_x86_6
4_i8.exe.p
 Creating: host=cl1n208, user=rain,

file=/soft/molpro/molpro2008/bin/molprop_2008_1_Linux_x86_64_i8.exe,
port=59536
 Creating: host=cl1n208, user=rain,

file=/soft/molpro/molpro2008/bin/molprop_2008_1_Linux_x86_64_i8.exe,
port=38807
 Creating: host=cl1n208, user=rain,

file=/soft/molpro/molpro2008/bin/molprop_2008_1_Linux_x86_64_i8.exe,
port=45928
 Creating: host=cl1n208, user=rain,

file=/soft/molpro/molpro2008/bin/molprop_2008_1_Linux_x86_64_i8.exe,
port=54610
  4: interrupt(1)
3:SigIntHandler: interrupt signal was caught: 2
3:SigIntHandler: interrupt signal was caught: 2
Last System Error Message from Task 3:: No such file or directory
  3: ARMCI aborting 2 (0x2).
  3: ARMCI aborting 2 (0x2).
system error message: No such file or directory
WaitAll: Child (20957) finished, status=0x9 (killed by signal 9).
WaitAll: Child (20960) finished, status=0x100 (exited with code 1).
WaitAll: Child (20959) finished, status=0x9 (killed by signal 9).
WaitAll: No children or error in wait?
30190.06user 2843.76system 2:29:27elapsed 368%CPU (0avgtext+0avgdata
0maxresiden
t)k
0inputs+0outputs (213major+3820962minor)pagefaults 0swaps

Could someone point me how to get around this problem or the only option is
to find a m/c that has more memory to run these jobs?

Thanks.


-- 
Cheers,
Neeraj.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20090815/282afeae/attachment.html>