| 10:16:18 AM PDT - Wed, Aug 15th 2012 |
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Tom,
These coupled cluster response calculations are large, and challenging for only 4 processors. What the error message tells you is that the code ran out of memory. There are two suggestions I can give:
1. Play with the memory configuration. 10000 mb puts 2500mb in stack, 2500mb in heap and 5000mb in global. Options would be:
memory stack 2000mb heap 100mb global 8000mb
memory stack 2500mb heap 100mb global 10000mb
etc.
2. To reduce stack size requirements, you can use the "tilesize" keyword in the tce block
tilesize 10 (or smaller)
Bert
QUOTE=Jeronimo Aug 15th 9:31 am]Dear Bert/all,
even though one of my problem has been resolved (multi-CPU convergence), one another had arised. ;-(
A user, who is using our infrastructure, had reported, that the following computation crashes with "failed ga_create" error (see details below).
The computation:
start cis1
memory 10000 mb
geometry units bohr
S 0.000000000 0.073468702 -1.957631386
N 0.000000000 -1.017192265 1.304155528
O 0.000000000 0.582796470 2.868174306
H 0.000000000 2.547479474 -1.383337299
end
basis
S library aug-cc-pVDZ
N library aug-cc-pVDZ
O library aug-cc-pVDZ
H library aug-cc-pVDZ
end
scf
singlet
rhf
end
tce
scf
ccsdt
freeze core atomic
nroots 1
targetsym a'
symmetry
thresh 1.0d-5
dipole
end
task tce energy
The computation had been run on a single node, having dedicated 4 CPUs and 100GB of memory. The CPU was Intel Xeon CPU E7- 2860 @ 2.27GHz. When computing "EOM-CCSDT right-hand side iterations", the computation did fail with the following error:
Iteration 5 using 5 trial vectors
available GA memory 299908168 bytes
createfile: failed ga_create size=162410843
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
0:
------------------------------------------------------------------------
...
Last System Error Message from Task 0:: Illegal seek
Last System Error Message from Task 3:: Illegal seek
Last System Error Message from Task 1:: Illegal seek
Last System Error Message from Task 2:: Illegal seek
3:3:createfile: failed ga_create size=:: 162410843
(rank:3 hostname:zewura1.cerit-sc.cz pid:21865):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
1:1:createfile: failed ga_create size=:: 162410843
(rank:1 hostname:zewura1.cerit-sc.cz pid:21863):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
2:2:createfile: failed ga_create size=:: 162410843
(rank:2 hostname:zewura1.cerit-sc.cz pid:21864):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
0:0:createfile: failed ga_create size=:: 162410843
(rank:0 hostname:zewura1.cerit-sc.cz pid:21862):ARMCI DASSERT fail. armci.c:ARMCI_Error():260 cond:0
The full computation output is available here...
Please, is there anybody, who can give me a hint, how to resolve the issue?
Thanks a lot for any advice...
--best
Tom, Czech Republic.
PS: If one needs our compilation options, see them in this thread...
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