Hello!
Firstly, I have to say that I got a similar problem, not the answer for the last post... sorry..
In my case I'm doing a RI-MP2 geometry optimization of a complex containing Ni, C, O and H atoms.
I did a first optimization with the cc-pVDZ basis set for the light atoms and 6-31G (and in a further calc. with 6-31G** basis,) for the Ni atom successfully (a total of 388 basis functions).
The problems arise when I change to a bigger basis set for the Ni atom.
If I change to the cc-pVDZ (specified explicitly and available from
http://tyr0.chem.wsu.edu/~kipeters/basis.html) or cc-pVTZ basis set (specified explicitly or with the line "Ni library cc-pVTZ"), the process fails with the error:
1:Bus error, status=: 7
(rank:1 hostname:cl1n006 pid:28807):ARMCI DASSERT fail. signaltrap.c:SigBusHandler():213 cond:0
4:Bus error, status=: 7
2:Bus error, status=: 7
(rank:2 hostname:cl1n006 pid:28813):ARMCI DASSERT fail. signaltrap.c:SigBusHandler():213 cond:0
(rank:4 hostname:cl1n006 pid:28809):ARMCI DASSERT fail. signaltrap.c:SigBusHandler():213 cond:0
"cokni_1h.out" 819L, 29602C
There is not input errors and was the same for a single point energy or a DFT (XC B3LYP) trial.
- could be the problems related with the total memory specification?
I'm using the line:
memory 30000 mb
- Is there some rule to estimate the optimal amount of memory required for a calculation in NWchem?
Thanks in advance for any suggestion!
Good luck!
NWchem is running on a SGI-Altix cluster compiled with the intel fortran compilers, Infiniband support and MPI.