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illegal value for mathfunction
Date: 2006/03/27 06:51
Name: Hai-Ping Lan   <hplan@pku.edu.cn>

Dear Professor:

I should appreciate for your last reply!

I compiled successfully parallel-version in a 2-CPU/4-kernel SMP workstation.
But there are still some problems when i run openmx for testing calculation, so i should
appologize for my poor programming!
Workstation is of Operon 265 cpus(64-bit) ,and System is RHEL AS 4.0.
I specified CC and LIB as:

CC = mpicc -O3 -Dbraswrap -lI77 -I/usr/local/include -I/usr/include -I/opt/mp
ich/include
LIB = -L/usr/local/lib -L/usr/lib -L/opt/mpich/lib -llapack -lblas -lg2c -lI77
-lfftw3

At last ,it gave information below, but i thought the compiling is successful:

/usr/bin/ld: skipping incompatible /usr/lib/libm.so when searching for -lm
/usr/bin/ld: skipping incompatible /usr/lib/libm.a when searching for -lm
/usr/bin/ld: skipping incompatible /usr/lib/libpthread.so when searching for -lpth
ead
/usr/bin/ld: skipping incompatible /usr/lib/libpthread.a when searching for -lpthr
ad
/usr/bin/ld: skipping incompatible /usr/lib/librt.so when searching for -lrt
/usr/bin/ld: skipping incompatible /usr/lib/librt.a when searching for -lrt
/usr/bin/ld: skipping incompatible /usr/lib/libc.so when searching for -lc
/usr/bin/ld: skipping incompatible /usr/lib/libc.a when searching for -lc
strip openmx
cp openmx ../work/openmx

Then i tested openmx using examples given in work ,such as Methane.dat ,Doped_NT.dat,and
GaAs.dat ,NaCl.dat. But all failed calculation ,giving similar failure information as below:

******************* MD= 1 SCF= 1 *******************
<Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc...
<Cluster> Eigenvalue problem...
** On entry to DSTEVX, parameter number 3 had an illegal value
info=-3 in dstevx_
** On entry to DSTEVX, parameter number 3 had an illegal value
info=-3 in dstevx_
** On entry to DSTEVX, parameter number 3 had an illegal value
info=-3 in dstevx_
** On entry to DSTEVX, parameter number 3 had an illegal value
info=-3 in dstevx_


I thought this problem was related to Math functions , would you please help me ?

Regards

Hai-Ping
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Re: illegal value for mathfunction ( No.1 )
Date: 2006/03/27 09:29
Name: T.Ozaki

Hi,

On an Opteron machine, you should use ACML, acml-3-1-0-gnu-64bit.tgz,
which can be freely downloadable from http://developer.amd.com/acml.aspx
and is easier to install.

I have also never succeeded to compile the 64 bit version of CLAPACK
on Opteron, while it seems not to be impossible.

Regards,

TO
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