| 2:35:18 AM PST - Wed, Nov 13th 2013 |
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Last System Error Message from Task 0:: Numerical result out of range
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Dear Bert, Mikiya,
Me too facing the same problem while running a frequency calculation for a geometry containing 60 atoms with becke-97D at cc-pvtz level. Im using Nwchem 6.1.1 in a x86_64, 16GB RAM, hpz420 work station.
Initially when specified the memory as
memory total 15000 mb stack 3750 mb heap 3750 mb global 7500 mb
it ended up with the following error,
HESSIAN: the one electron contributions are done in 146.7s
Last System Error Message from Task 0:: Numerical result out of range
0:armci_malloc:malloc 1 failed: 1937664008
(rank:0 hostname:localhost.localdomain pid:27667):ARMCI DASSERT fail. ../../ga-5-1/armci/src/memory/memory.c:PARMCI_Malloc():880 cond:0
0: ARMCI aborting 1937664008 (0x737e6808).
0: ARMCI aborting 1937664008 (0x737e6808).
system error message: Invalid argument
and then i recompiled and relinked following the above discussion you made, by using,
1) cd $NWCHEM_TOP/src
2) cd hessian/analytic
3) wget http://nwchemgit.github.io/images/Hess_nomirr.patch.gz
4) gzip -d Hess_nomirr.patch.gz
5) patch -p0 < Hess_nomirr.patch
and while building and compiling,
export ARMCI_DEFAULT_SHMAX=65500
and memory in the input as,
memory total 15000 mb stack 3750 mb heap 3750 mb global 7500 mb
Even then, my calculation ended up with exactly the same error as above.
I am new to Nwchem and not clearly understanding what this error is.
Please help in solving this.
Thank You
Shilpi
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