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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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