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From: =?iso-8859-15?q?J=F6rg_Sa=DFmannshausen?= <sassmannshausen@tugraz.at>
To: nwchem-users@emsl.pnl.gov
Subject: [NWCHEM] NWChem 5.0 compilation Opteron: Problems with pspw.nw (NaN)
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Dear all,
I am currently fighting with NWChem5.0  compilation on our Opteron Cluster.
Following instructions, I managed to build the binaries using the Intel 
Fortran Compiler (9.1.039) and mpich2.-1.0.6. I have tried the following math 
libraries:
acml3.6.0, acml4.0.0, acml4.0.1, ATLAS3.8.0, Intel mkl10.0.011
but I am having problems with above test jobs. It is not only the pspw.nw, it 
apears to me that most of the PW testjobs are generating NaN when I am 
running them. Also similar things happen in band.nw, tce_cr_eom_t_ch_rohf.nw, 
tce_cr_eom_t_ozone.nw, tce_active_ccsdt.nw ....
Running them on the cluster with one CPU works, with 2 CPUs I get NaN in the 
calculation and hence the job fails. 

I am somehow lost, I did not have these problems on my dual Xeon 32bit machine 
(using Intel Fortran compiler and mkl).

I am running Debian Etch, for information just ask. 

Could it be a problem with the basis sets? I have noticed there are some *.F 
files in the basis set libraries but I somehow cannot see how that could 
cause problem.

Any help would be appreciated, I am fighting with this now for some time.

All the best from Graz

Jrg

-- 
*************************************************************
Jrg Samannshausen
Institut fr chemische Technologie organischer Stoffe
TU-Graz
Stremayrgasse 16
8010 Graz
Austria

phone: +43 (0)316 873 8954
fax: +43 (0)316 873 4959
homepage: http://sassy.formativ.net/