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error while testing Methane.dat Date: 2006/10/30 02:12 Name: Kevin Hi I had the following error while testing the installation on a 16 processor Opteron machine. compiled 64bit using openmpi, atlas v3.7.17, mpicc is gcc 4.1.1 ******************* 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 ** 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_ info=-3 in dstevx_ I was using the makefile CC = mpicc -O3 -Dbraswrap -I/usr/local/fftw3/include -I/home/vasp/Desktop/CLAPACK/F2CLIBS LIB = -L/usr/local/fftw3/lib -lfftw3 -L/home/vasp/Desktop/CLAPACK/ -llapack -lcblaswr -L/home/vasp/Desktop/ATLAS/gob/lib -lcblas -latlas -L/home/vasp/Desktop/CLAPACK/F2CLIBS -lg2c -lI77 and had to change Timetool.o: Timetool.c $(CC) -D_POSIX_SOURCE -c Timetool.c Any help would be appreciated. Thanks, Kevin

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Re: error while testing Methane.dat ( No.1 ) Date: 2006/11/01 00:18 Name: JessK Hi Kevin, The problem it seems in CLAPACK library which you compiled. To avoid many problems it is better to use vendor libraries. Because you are using Opteron, try with ACML library. If you don't have it, try with this precompiled ATLAS library for Opterons (I am very happy with it): http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/files/atlas/libatlas_x86_64.a Your probably have to get rid of some preprocessing flags like "-Dbraswrap" (I don't know what it is for). Good luck, JK Re: error while testing Methane.dat ( No.2 ) Date: 2006/11/03 20:40 Name: Kevin I'm using ACML for now, Thanks!

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